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"./control", "source2": "./control", "unified_diff": "@@ -1,13 +1,13 @@\n Package: gromacs-data\n Source: gromacs\n Version: 2025.0~beta-1\n Architecture: all\n Maintainer: Debichem Team \n-Installed-Size: 328606\n+Installed-Size: 328607\n Depends: libjs-mathjax\n Recommends: gromacs\n Section: science\n Priority: optional\n Multi-Arch: foreign\n Homepage: https://www.gromacs.org/\n Description: GROMACS molecular dynamics sim, data and documentation\n"}, {"source1": "./md5sums", "source2": "./md5sums", "unified_diff": null, "details": [{"source1": "./md5sums", "source2": "./md5sums", "comments": ["Files differ"], "unified_diff": null}]}]}]}, {"source1": "data.tar.xz", "source2": "data.tar.xz", "unified_diff": null, "details": [{"source1": "data.tar", "source2": "data.tar", "unified_diff": null, "details": [{"source1": "file list", "source2": "file list", "unified_diff": "@@ -4898,15 +4898,15 @@\n -rw-r--r-- 0 root (0) root (0) 57841 2024-12-07 17:05:28.000000 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7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00001f90: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00001fa0: 2220 643d 224d 3131 3038 2e39 362c 2d34 \" d=\"M1108.96,-4\n-00001fb0: 3830 2e38 4331 3036 332e 3233 2c2d 3531 80.8C1063.23,-51\n-00001fc0: 322e 3332 2039 3232 2e36 312c 2d36 3131 2.32 922.61,-611\n-00001fd0: 2e33 3620 3831 382c 2d37 3037 2e35 3720 .36 818,-707.57 \n-00001fe0: 3738 392e 3537 2c2d 3733 332e 3732 2037 789.57,-733.72 7\n-00001ff0: 3739 2e39 342c 2d37 3338 2e36 3520 3735 79.94,-738.65 75\n-00002000: 382c 2d37 3730 2e34 3420 3734 362e 3339 8,-770.44 746.39\n-00002010: 2c2d 3738 372e 3237 2037 3336 2e36 342c ,-787.27 736.64,\n-00002020: 2d38 3038 2e34 3220 3733 302e 3233 2c2d -808.42 730.23,-\n-00002030: 3832 342e 3032 222f 3e0a 3c70 6f6c 7967 824.02\"/>...<\n-000020b0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000020c0: 726f 6d61 6373 5f73 7761 7026 2334 353b romacs_swap-\n-000020d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000020e0: 726f 6d61 6373 5f66 696c 6569 6f20 2d2d romacs_fileio --\n-000020f0: 3e0a 3c67 2069 643d 2265 6467 6536 2220 >..module_src_\n-00002120: 6772 6f6d 6163 735f 7377 6170 2623 3435 gromacs_swap-\n-00002130: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00002140: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio..\n-00002270: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-000022e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n-00002340: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-00002350: 793c 2f74 6974 6c65 3e0a 3c67 2069 643d y...mdrunutili\n-00002480: 7479 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ty..<\n-00002490: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>....modul\n-00002690: 655f 7372 635f 6772 6f6d 6163 735f 6d61 e_src_gromacs_ma\n-000026a0: 7468 3c2f 7469 746c 653e 0a3c 656c 6c69 th..math....m\n-000027d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000027e0: 735f 6d61 7468 2623 3435 3b26 6774 3b6d s_math->m\n-000027f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00002800: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n-00002810: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-000028e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n-00002930: 5f73 7263 5f67 726f 6d61 6373 5f73 696d _src_gromacs_sim\n-00002940: 643c 2f74 6974 6c65 3e0a 3c67 2069 643d d...simd.\n-00002a60: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-00002a70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00002a80: 726f 6d61 6373 5f70 756c 6c69 6e67 202d romacs_pulling -\n-00002a90: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3622 ->..<\n-00002ab0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00002ac0: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n-00002ad0: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..<\n-00002b30: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-00002b40: 3d22 6d69 6464 6c65 2220 783d 2231 3030 =\"middle\" x=\"100\n-00002b50: 3722 2079 3d22 2d34 3034 2e31 3622 2066 7\" y=\"-404.16\" f\n-00002b60: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n-00002b70: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n-00002b80: 2231 302e 3030 223e 7075 6c6c 696e 673c \"10.00\">pulling<\n-00002b90: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>...\n-00002be0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00002bf0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-00002c00: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-00002c10: 6720 6964 3d22 615f 6e6f 6465 3137 223e g id=\"a_node17\">\n-00002c20: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..\n-00002cd0: 3c74 6578 7420 7465 7874 2d61 6e63 686f command\n-00002d30: 6c69 6e65 3c2f 7465 7874 3e0a 3c2f 613e line.\n-00002d40: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .....module\n-00002dc0: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-00002dd0: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n-00002de0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00002df0: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00002e00: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00002e10: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-00002e20: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-00002e30: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00002e40: 3130 3037 2e38 352c 2d34 3230 2e31 3243 1007.85,-420.12C\n-00002e50: 3130 3039 2e39 362c 2d34 3435 2e31 3520 1009.96,-445.15 \n-00002e60: 3130 3136 2e38 392c 2d35 3032 2e37 3920 1016.89,-502.79 \n-00002e70: 3130 3338 2c2d 3534 352e 3833 2031 3036 1038,-545.83 106\n-00002e80: 392e 3933 2c2d 3631 302e 3935 2031 3037 9.93,-610.95 107\n-00002e90: 392e 3533 2c2d 3633 342e 3733 2031 3134 9.53,-634.73 114\n-00002ea0: 322c 2d36 3731 2e35 3720 3131 3936 2e35 2,-671.57 1196.5\n-00002eb0: 332c 2d37 3033 2e37 3320 3136 3230 2e37 3,-703.73 1620.7\n-00002ec0: 352c 2d37 3537 2e34 3320 3137 3735 2e36 5,-757.43 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3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00002fc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00002fd0: 7075 6c6c 696e 6726 2334 353b 2667 743b pulling->\n-00002fe0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00002ff0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n-00003000: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00003010: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-00003020: 6266 6266 2220 643d 224d 3939 372e 3036 bfbf\" d=\"M997.06\n-00003030: 2c2d 3431 392e 3631 4339 3537 2e33 322c ,-419.61C957.32,\n-00003040: 2d34 3637 2e39 3120 3831 322c 2d36 3439 -467.91 812,-649\n-00003050: 2e33 3720 3831 322c 2d37 3230 2e30 3120 .37 812,-720.01 \n-00003060: 3831 322c 2d39 3130 2e36 3220 3831 322c 812,-910.62 812,\n-00003070: 2d39 3130 2e36 3220 3831 322c 2d39 3130 -910.62 812,-910\n-00003080: 2e36 3220 3831 322c 2d39 3438 2e31 3220 .62 812,-948.12 \n-00003090: 3832 382e 3834 2c2d 3938 392e 3035 2038 828.84,-989.05 8\n-000030a0: 3430 2e36 372c 2d31 3031 332e 3137 222f 40.67,-1013.17\"/\n-000030b0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-000030c0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-000030d0: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n-000030e0: 733d 2238 3337 2e35 372c 2d31 3031 342e s=\"837.57,-1014.\n-000030f0: 3820 3834 352e 3231 2c2d 3130 3232 2e31 8 845.21,-1022.1\n-00003100: 3320 3834 332e 3831 2c2d 3130 3131 2e36 3 843.81,-1011.6\n-00003110: 3320 3833 372e 3537 2c2d 3130 3134 2e38 3 837.57,-1014.8\n-00003120: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-00003130: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00003140: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n-00003150: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00003160: 6163 735f 646f 6d64 6563 202d 2d3e 0a3c acs_domdec -->.<\n-00003170: 6720 6964 3d22 6564 6765 3133 2220 636c g id=\"edge13\" cl\n-00003180: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00003190: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-000031a0: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n-000031b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000031c0: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-000031d0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-000031e0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-000031f0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00003200: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00003210: 2220 643d 224d 3938 332e 3538 2c2d 3339 \" d=\"M983.58,-39\n-00003220: 372e 3634 4338 3937 2e36 312c 2d33 3638 7.64C897.61,-368\n-00003230: 2e32 2035 3939 2e31 2c2d 3236 352e 3939 .2 599.1,-265.99\n-00003240: 2034 3936 2e37 352c 2d32 3330 2e39 3422 496.75,-230.94\"\n-00003250: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00003260: 3d22 2332 3832 6663 6322 2073 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13\n-00003430: 3739 2e30 312c 2d33 3436 2e37 3520 3133 79.01,-346.75 13\n-00003440: 3830 2e30 342c 2d33 3533 2e36 3822 2f3e 80.04,-353.68\"/>\n-00003450: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00003460: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n-00003470: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n-00003480: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00003490: 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 2069 _gmxlib -->.<g i\n-000034a0: 643d 2265 6467 6531 3522 2063 6c61 7373 d=\"edge15\" class\n-000034b0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-000034c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000034d0: 6373 5f70 756c 6c69 6e67 2623 3435 3b26 cs_pulling-&\n-000034e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000034f0: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n-00003500: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00003510: 226e 6f6e 6522 2073 7472 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.34,-823.13 721.\n-00003600: 3139 2c2d 3833 3320 3732 342e 3334 2c2d 19,-833 724.34,-\n-00003610: 3832 322e 3838 2037 3137 2e33 342c 2d38 822.88 717.34,-8\n-00003620: 3233 2e31 3322 2f3e 0a3c 2f67 3e0a 3c21 23.13\"/>.</g>.<!\n-00003630: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00003640: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n-00003650: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00003660: 5f67 726f 6d61 6373 5f66 696c 6569 6f20 _gromacs_fileio \n-00003670: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00003680: 3422 2063 6c61 7373 3d22 6564 6765 223e 4\" class=\"edge\">\n-00003690: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-000036a0: 7263 5f67 726f 6d61 6373 5f70 756c 6c69 rc_gromacs_pulli\n-000036b0: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n-000036c0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-000036d0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......mo\n-000038e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000038f0: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n-00003900: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00003910: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-00003920: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n-00003a80: 6720 6964 3d22 6e6f 6465 3722 2063 6c61 g id=\"node7\" cla\n-00003a90: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.module_src_gro\n-00003ab0: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n-00003ac0: 6675 6e63 7469 6f6e 733c 2f74 6974 6c65 functions...cor\n-00003c00: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n-00003c10: 733c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f s.....\n-00003c80: 3c67 2069 643d 2265 6467 6532 3122 2063 .module_src_g\n-00003cb0: 726f 6d61 6373 5f63 6f72 7265 6c61 7469 romacs_correlati\n-00003cc0: 6f6e 6675 6e63 7469 6f6e 7326 2334 353b onfunctions-\n-00003cd0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00003ce0: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n-00003cf0: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne..\n-00003d90: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....mod\n-00003e50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00003e60: 6666 743c 2f74 6974 6c65 3e0a 3c65 6c6c fft..fft\n-00003f20: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n-00003fa0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f72 _src_gromacs_cor\n-00003fb0: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n-00003fc0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00003fd0: 5f73 7263 5f67 726f 6d61 6373 5f66 6674 _src_gromacs_fft\n-00003fe0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-00004110: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-00004190: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000041a0: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n-000041b0: 696f 6e73 2623 3435 3b26 6774 3b6d 6f64 ions->mod\n-000041c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000041d0: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n-000041e0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-000041f0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00004200: 2220 643d 224d 3135 3934 2e34 372c 2d39 \" d=\"M1594.47,-9\n-00004210: 3538 2e39 3843 3136 3038 2e37 392c 2d39 58.98C1608.79,-9\n-00004220: 3433 2e36 2031 3633 342e 3239 2c2d 3931 43.6 1634.29,-91\n-00004230: 3720 3136 3538 2c2d 3839 362e 3138 2031 7 1658,-896.18 1\n-00004240: 3637 372e 3737 2c2d 3837 382e 3832 2031 677.77,-878.82 1\n-00004250: 3639 332e 3136 2c2d 3838 332e 3638 2031 693.16,-883.68 1\n-00004260: 3730 352c 2d38 3630 2e31 3820 3137 3232 705,-860.18 1722\n-00004270: 2e39 342c 2d38 3234 2e35 3620 3137 3330 .94,-824.56 1730\n-00004280: 2e35 352c 2d38 3031 2e38 3820 3137 3036 .55,-801.88 1706\n-00004290: 2c2d 3737 302e 3434 2031 3730 342e 3735 ,-770.44 1704.75\n-000042a0: 2c2d 3736 382e 3833 2031 3630 302e 3833 ,-768.83 1600.83\n-000042b0: 2c2d 3734 332e 3439 2031 3534 352e 3632 ,-743.49 1545.62\n-000042c0: 2c2d 3733 302e 3133 222f 3e0a 3c70 6f6c ,-730.13\"/>.....module_\n-00004390: 7372 635f 6772 6f6d 6163 735f 7261 6e64 src_gromacs_rand\n-000043a0: 6f6d 3c2f 7469 746c 653e 0a3c 6720 6964 om...\n-00004460: 3c74 6578 7420 7465 7874 2d61 6e63 686f random<\n-000044c0: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n-000044d0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-00004520: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004530: 7062 6375 7469 6c3c 2f74 6974 6c65 3e0a pbcutil.\n-00004540: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .pbcut\n-000045f0: 696c 3c2f 7465 7874 3e0a 3c2f 673e 0a3c il..<\n-00004600: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00004610: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-00004620: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->..module_\n-00004650: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00004660: 7574 696c 733c 2f74 6974 6c65 3e0a 3c65 utils.\n-000046c0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .gpu_util\n-00004720: 733c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 s....modul\n-000047a0: 655f 7372 635f 6772 6f6d 6163 735f 7062 e_src_gromacs_pb\n-000047b0: 6375 7469 6c26 2334 353b 2667 743b 6d6f cutil->mo\n-000047c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000047d0: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n-000047e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000047f0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-00004800: 6266 6266 2220 643d 224d 3431 362e 3038 bfbf\" d=\"M416.08\n-00004810: 2c2d 3739 2e32 3843 3432 322e 3939 2c2d ,-79.28C422.99,-\n-00004820: 3731 2e30 3320 3433 322e 3333 2c2d 3539 71.03 432.33,-59\n-00004830: 2e38 3820 3434 302e 3334 2c2d 3530 2e33 .88 440.34,-50.3\n-00004840: 3222 2f3e 0a3c 706f 6c79 676f 6e20 6669 2\"/>.<polygon fi\n-00004850: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-00004860: 6f6b 653d 2223 6266 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ass=\"edge\">.module_src_gr\n-00004a50: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-00004a60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00004a70: 726f 6d61 6373 5f72 616e 646f 6d3c 2f74 romacs_random.\n-00004c00: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...<\n-00004c70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00004c80: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n-00004c90: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00004ca0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-00004cb0: 696e 6520 2d2d 3e0a 3c67 2069 643d 2265 ine -->..modu\n-00004ce0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-00004cf0: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n-00004d00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004d10: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00004d20: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00004d30: 6e6f 6e65 2220 7374 726f 6b65 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<title>module_sr\n-000051b0: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n-000051c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000051d0: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n-000051e0: 6374 6f72 793c 2f74 6974 6c65 3e0a 3c70 ctory...\n-00005380: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-00005720: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005730: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n-00005740: 0a3c 6720 6964 3d22 615f 6e6f 6465 3238 ..\n-000057a0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .mdrun\n-00005850: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......mo\n-000058d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000058e0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-000058f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00005900: 735f 6d64 7275 6e3c 2f74 6974 6c65 3e0a s_mdrun.\n-00005910: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_\n-00005ad0: 7372 635f 6772 6f6d 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ss=\"edge\">.<titl\n-00005ca0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00005cb0: 6d61 6373 5f74 6f6f 6c73 2623 3435 3b26 macs_tools-&\n-00005cc0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00005cd0: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n-00005ce0: 6365 733c 2f74 6974 6c65 3e0a 3c70 6174 ces....simd......mo\n+00000540: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00000550: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+00000560: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n+00000570: 6f64 6532 223e 3c61 2078 6c69 6e6b 3a68 ode2\"><a xlink:h\n+00000580: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n+00000590: 6c65 5f5f 6d64 7275 6e75 7469 6c69 7479 le__mdrunutility\n+000005a0: 2e78 6874 6d6c 2220 7461 7267 6574 3d22 .xhtml\" target=\"\n+000005b0: 5f74 6f70 2220 786c 696e 6b3a 7469 746c _top\" xlink:titl\n+000005c0: 653d 226d 6472 756e 7574 696c 6974 7922 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3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00000f50: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00000f60: 7265 6422 2064 3d22 4d31 3435 322e 3933 red\" d=\"M1452.93\n+00000f70: 2c2d 3130 3232 2e39 3543 3134 3638 2e38 ,-1022.95C1468.8\n+00000f80: 2c2d 3130 3134 2e37 3420 3134 3930 2e33 ,-1014.74 1490.3\n+00000f90: 2c2d 3130 3032 2e32 3320 3135 3035 2c2d ,-1002.23 1505,-\n+00000fa0: 3938 352e 3932 2031 3532 392e 3731 2c2d 985.92 1529.71,-\n+00000fb0: 3935 382e 3520 3135 3430 2c2d 3934 372e 958.5 1540,-947.\n+00000fc0: 3532 2031 3534 302c 2d39 3130 2e36 3220 52 1540,-910.62 \n+00000fd0: 3135 3430 2c2d 3931 302e 3632 2031 3534 1540,-910.62 154\n+00000fe0: 302c 2d39 3130 2e36 3220 3135 3430 2c2d 0,-910.62 1540,-\n+00000ff0: 3738 322e 3838 2031 3534 302c 2d36 3733 782.88 1540,-673\n+00001000: 2e33 3120 3135 3632 2e31 332c 2d35 3433 .31 1562.13,-543\n+00001010: 2e35 3320 3135 3736 2e30 332c 2d34 3932 .53 1576.03,-492\n+00001020: 2e36 222f 3e0a 3c70 6f6c 7967 6f6e 2066 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206d 6f64 756c 655f 7372 635f ..mo\n+00001230: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00001240: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n+00001250: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00001260: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n+00001270: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00001280: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00001290: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+000012a0: 3438 302e 3032 2c2d 3130 3333 2e37 3143 480.02,-1033.71C\n+000012b0: 3135 3535 2e39 382c 2d31 3033 312e 3535 1555.98,-1031.55\n+000012c0: 2031 3730 392e 3734 2c2d 3130 3232 2e35 1709.74,-1022.5\n+000012d0: 3820 3138 3334 2c2d 3938 352e 3932 2031 8 1834,-985.92 1\n+000012e0: 3839 352e 3137 2c2d 3936 372e 3838 2031 895.17,-967.88 1\n+000012f0: 3930 392e 3937 2c2d 3935 382e 3439 2031 909.97,-958.49 1\n+00001300: 3936 332c 2d39 3233 2e30 3520 3139 3938 963,-923.05 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3931 2031 3335 382e 86,-160.91 1358.\n+00001400: 3639 2c2d 3135 372e 3533 222f 3e0a 3c70 69,-157.53\"/>.<p\n+00001410: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00001420: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+00001430: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+00001440: 3335 382e 3636 2c2d 3135 342e 3032 2031 358.66,-154.02 1\n+00001450: 3334 382e 3534 2c2d 3135 372e 3134 2031 348.54,-157.14 1\n+00001460: 3335 382e 342c 2d31 3631 2e30 3220 3133 358.4,-161.02 13\n+00001470: 3538 2e36 362c 2d31 3534 2e30 3222 2f3e 58.66,-154.02\"/>\n+00001480: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00001490: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000014a0: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n+000014b0: 226e 6f64 6534 3622 2063 6c61 7373 3d22 \"node46\" class=\"\n+000014c0: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n+000014d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000014e0: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n+000014f0: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..\n+000015a0: 6d64 7479 7065 733c 2f74 6578 743e 0a3c mdtypes.<\n+000015b0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+00001600: 3c67 2069 643d 2265 6467 6533 2220 636c .module_src_gr\n+00001630: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+00001640: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n+00001650: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00001660: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types......module\n+000017d0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+000017e0: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+000017f0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3437 ...\n+000018b0: 3c74 6578 7420 7465 7874 2d61 6e63 686f commandli\n+00001910: 6e65 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ne..<\n+00001920: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>....modu\n+000019a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000019b0: 6472 756e 7574 696c 6974 7926 2334 353b drunutility-\n+000019c0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000019d0: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+000019e0: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne.....<\n+00001c50: 6720 6964 3d22 6e6f 6465 3322 2063 6c61 g id=\"node3\" cla\n+00001c60: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.module_src_gro\n+00001c80: 6d61 6373 5f73 7461 7469 7374 6963 733c macs_statistics<\n+00001c90: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>..statistics....module\n+00001dd0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+00001de0: 6569 6f26 2334 353b 2667 743b 6d6f 6475 eio->modu\n+00001df0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00001e00: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility</tit\n+00001e10: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00001e20: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" 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222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+00002000: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+00002010: 6964 646c 6522 2078 3d22 3531 3322 2079 iddle\" x=\"513\" y\n+00002020: 3d22 2d31 3532 2e36 3822 2066 6f6e 742d =\"-152.68\" font-\n+00002030: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+00002040: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+00002050: 3030 223e 6d64 7370 616e 3c2f 7465 7874 00\">mdspan</text\n+00002060: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00002070: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00002080: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+00002090: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000020a0: 5f6d 6473 7061 6e20 2d2d 3e0a 3c67 2069 _mdspan -->.<g i\n+000020b0: 643d 2265 6467 6531 3022 2063 6c61 7373 d=\"edge10\" class\n+000020c0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+000020d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000020e0: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n+000020f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00002100: 6d61 6373 5f6d 6473 7061 6e3c 2f74 6974 macs_mdspan</tit\n+00002110: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00002120: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+00002130: 6422 2064 3d22 4d34 3632 2e37 392c 2d39 d\" d=\"M462.79,-9\n+00002140: 3035 2e37 3343 3431 332e 3932 2c2d 3839 05.73C413.92,-89\n+00002150: 392e 3833 2033 3131 2e36 2c2d 3838 342e 9.83 311.6,-884.\n+00002160: 3820 3238 372c 2d38 3630 2e31 3820 3236 8 287,-860.18 26\n+00002170: 322e 3638 2c2d 3833 352e 3834 2032 3639 2.68,-835.84 269\n+00002180: 2c2d 3831 392e 3239 2032 3639 2c2d 3738 ,-819.29 269,-78\n+00002190: 342e 3838 2032 3639 2c2d 3738 342e 3838 4.88 269,-784.88\n+000021a0: 2032 3639 2c2d 3738 342e 3838 2032 3639 269,-784.88 269\n+000021b0: 2c2d 3635 372e 3134 2032 3639 2c2d 3534 ,-657.14 269,-54\n+000021c0: 332e 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6f64 756c .</g>.<!-- modul\n+000022b0: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n+000022c0: 6475 6c61 7273 696d 756c 6174 6f72 202d dularsimulator -\n+000022d0: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3238 ->.<g id=\"node28\n+000022e0: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n+000022f0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00002300: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+00002310: 7273 696d 756c 6174 6f72 3c2f 7469 746c rsimulator</titl\n+00002320: 653e 0a3c 6720 6964 3d22 615f 6e6f 6465 e>.<g id=\"a_node\n+00002330: 3238 223e 3c61 2078 6c69 6e6b 3a68 7265 28\"><a xlink:hre\n+00002340: 663d 2267 726f 7570 5f5f 6d6f 6475 6c65 f=\"group__module\n+00002350: 5f5f 6d6f 6475 6c61 7273 696d 756c 6174 __modularsimulat\n+00002360: 6f72 2e78 6874 6d6c 2220 7461 7267 6574 or.xhtml\" target\n+00002370: 3d22 5f74 6f70 2220 786c 696e 6b3a 7469 =\"_top\" xlink:ti\n+00002380: 746c 653d 226d 6f64 756c 6172 7369 6d75 tle=\"modularsimu\n+00002390: 6c61 746f 7222 3e0a 3c65 6c6c 6970 7365 lator\">.<ellipse\n+000023a0: 2066 696c 6c3d 2223 6535 6363 6666 2220 fill=\"#e5ccff\" \n+000023b0: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n+000023c0: 783d 2231 3739 3922 2063 793d 222d 3430 x=\"1799\" cy=\"-40\n+000023d0: 362e 3636 2220 7278 3d22 3635 2e31 3122 6.66\" rx=\"65.11\"\n+000023e0: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+000023f0: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+00002400: 226d 6964 646c 6522 2078 3d22 3137 3939 \"middle\" x=\"1799\n+00002410: 2220 793d 222d 3430 342e 3136 2220 666f \" y=\"-404.16\" fo\n+00002420: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00002430: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00002440: 3130 2e30 3022 3e6d 6f64 756c 6172 7369 10.00\">modularsi\n+00002450: 6d75 6c61 746f 723c 2f74 6578 743e 0a3c mulator</text>.<\n+00002460: 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 /a>.</g>.</g>.<!\n+00002470: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00002480: 6f6d 6163 735f 6669 6c65 696f 2623 3435 omacs_fileio-\n+00002490: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000024a0: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n+000024b0: 696d 756c 6174 6f72 202d 2d3e 0a3c 6720 imulator -->.<g \n+000024c0: 6964 3d22 6564 6765 3134 2220 636c 6173 id=\"edge14\" clas\n+000024d0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+000024e0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+000024f0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+00002500: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00002510: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00002520: 756c 6174 6f72 3c2f 7469 746c 653e 0a3c ulator.<\n+00002530: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00002540: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00002550: 224d 3439 382e 3133 2c2d 3839 362e 3539 \"M498.13,-896.59\n+00002560: 4335 3137 2e37 372c 2d38 3736 2e32 3220 C517.77,-876.22 \n+00002570: 3536 302c 2d38 3332 2e34 3620 3536 302c 560,-832.46 560,\n+00002580: 2d37 3834 2e38 3820 3536 302c 2d37 3834 -784.88 560,-784\n+00002590: 2e38 3820 3536 302c 2d37 3834 2e38 3820 .88 560,-784.88 \n+000025a0: 3536 302c 2d35 3934 2e32 3720 3536 302c 560,-594.27 560,\n+000025b0: 2d34 3736 2e30 3420 3134 3539 2e37 342c -476.04 1459.74,\n+000025c0: 2d34 3233 2e35 3420 3137 3235 2e38 2c2d -423.54 1725.8,-\n+000025d0: 3431 302e 3832 222f 3e0a 3c70 6f6c 7967 410.82\"/>.....module_src_gro\n+000026c0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n+000026d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000026e0: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib..\n+000028c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n+00002960: 3c67 2069 643d 226e 6f64 6533 3122 2063 .module_src_g\n+00002990: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+000029a0: 793c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 y..<\n+00002a00: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00002a10: 3d22 6d69 6464 6c65 2220 783d 2232 3537 =\"middle\" x=\"257\n+00002a20: 2220 793d 222d 3231 352e 3535 2220 666f \" y=\"-215.55\" fo\n+00002a30: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00002a40: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00002a50: 3130 2e30 3022 3e74 7261 6a65 6374 6f72 10.00\">trajector\n+00002a60: 793c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 y....modul\n+00002ae0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00002af0: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n+00002b00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00002b10: 7472 616a 6563 746f 7279 3c2f 7469 746c trajectory</titl\n+00002b20: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00002b30: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00002b40: 6266 6266 2220 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\"/>.<polygon fil\n+00002c30: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00002c40: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+00002c50: 6e74 733d 2232 3536 2e31 372c 2d32 3432 nts=\"256.17,-242\n+00002c60: 2e31 3220 3235 342e 3536 2c2d 3233 312e .12 254.56,-231.\n+00002c70: 3635 2032 3439 2e32 392c 2d32 3430 2e38 65 249.29,-240.8\n+00002c80: 3520 3235 362e 3137 2c2d 3234 322e 3132 5 256.17,-242.12\n+00002c90: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00002ca0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00002cb0: 5f63 6f6d 7061 7420 2d2d 3e0a 3c67 2069 _compat -->.<g i\n+00002cc0: 643d 226e 6f64 6533 3722 2063 6c61 7373 d=\"node37\" class\n+00002cd0: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+00002ce0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00002cf0: 6373 5f63 6f6d 7061 743c 2f74 6974 6c65 cs_compat</title\n+00002d00: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00002d10: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00002d20: 3d22 626c 6163 6b22 2063 783d 2231 3231 =\"black\" cx=\"121\n+00002d30: 3322 2063 793d 222d 3231 382e 3035 2220 3\" cy=\"-218.05\" \n+00002d40: 7278 3d22 3334 2e38 2220 7279 3d22 3133 rx=\"34.8\" ry=\"13\n+00002d50: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n+00002d60: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n+00002d70: 2220 783d 2231 3231 3322 2079 3d22 2d32 \" x=\"1213\" y=\"-2\n+00002d80: 3135 2e35 3522 2066 6f6e 742d 6661 6d69 15.55\" font-fami\n+00002d90: 6c79 3d22 4672 6565 5361 6e73 2220 666f ly=\"FreeSans\" fo\n+00002da0: 6e74 2d73 697a 653d 2231 302e 3030 223e nt-size=\"10.00\">\n+00002db0: 636f 6d70 6174 3c2f 7465 7874 3e0a 3c2f compat</text>.</\n+00002dc0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00002dd0: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00002de0: 6f26 2334 353b 2667 743b 6d6f 6475 6c65 o->module\n+00002df0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00002e00: 7061 7420 2d2d 3e0a 3c67 2069 643d 2265 pat -->.<g id=\"e\n+00002e10: 6467 6539 2220 636c 6173 733d 2265 6467 dge9\" class=\"edg\n+00002e20: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00002e30: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00002e40: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n+00002e50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00002e60: 636f 6d70 6174 3c2f 7469 746c 653e 0a3c compat.<\n+00002e70: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00002e80: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00002e90: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00002ea0: 6179 3d22 352c 3222 2064 3d22 4d34 3831 ay=\"5,2\" d=\"M481\n+00002eb0: 2e34 322c 2d38 3936 2e33 4334 3735 2e38 .42,-896.3C475.8\n+00002ec0: 352c 2d38 3836 2e37 3620 3436 382e 352c 5,-886.76 468.5,\n+00002ed0: 2d38 3733 2e30 3420 3436 342c 2d38 3630 -873.04 464,-860\n+00002ee0: 2e31 3820 3435 322e 3733 2c2d 3832 372e .18 452.73,-827.\n+00002ef0: 3937 2034 3439 2c2d 3831 3920 3434 392c 97 449,-819 449,\n+00002f00: 2d37 3834 2e38 3820 3434 392c 2d37 3834 -784.88 449,-784\n+00002f10: 2e38 3820 3434 392c 2d37 3834 2e38 3820 .88 449,-784.88 \n+00002f20: 3434 392c 2d35 3934 2e32 3720 3434 392c 449,-594.27 449,\n+00002f30: 2d34 3933 2e38 3720 3436 322e 3034 2c2d -493.87 462.04,-\n+00002f40: 3433 372e 3739 2035 3532 2c2d 3339 332e 437.79 552,-393.\n+00002f50: 3232 2036 3334 2e38 392c 2d33 3532 2e31 22 634.89,-352.1\n+00002f60: 3520 3636 382e 3137 2c2d 3338 332e 3034 5 668.17,-383.04\n+00002f70: 2037 3537 2c2d 3335 372e 3232 2037 3837 757,-357.22 787\n+00002f80: 2e30 322c 2d33 3438 2e34 3920 3739 322e .02,-348.49 792.\n+00002f90: 3439 2c2d 3334 302e 3637 2038 3232 2c2d 49,-340.67 822,-\n+00002fa0: 3333 302e 3335 2039 3137 2e31 392c 2d32 330.35 917.19,-2\n+00002fb0: 3937 2e30 3720 3934 332c 2d32 3935 2e30 97.07 943,-295.0\n+00002fc0: 3420 3130 3430 2c2d 3236 372e 3438 2031 4 1040,-267.48 1\n+00002fd0: 3038 362e 3937 2c2d 3235 342e 3133 2031 086.97,-254.13 1\n+00002fe0: 3134 312e 3138 2c2d 3233 3920 3131 3736 141.18,-239 1176\n+00002ff0: 2e32 322c 2d32 3239 2e32 3522 2f3e 0a3c .22,-229.25\"/>.<\n+00003000: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00003010: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00003020: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00003030: 3131 3737 2e33 322c 2d32 3332 2e35 3820 1177.32,-232.58 \n+00003040: 3131 3836 2e30 312c 2d32 3236 2e35 3320 1186.01,-226.53 \n+00003050: 3131 3735 2e34 342c 2d32 3235 2e38 3420 1175.44,-225.84 \n+00003060: 3131 3737 2e33 322c 2d32 3332 2e35 3822 1177.32,-232.58\"\n+00003070: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_src_grom\n+000030f0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+00003100: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00003110: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes...\n+00003220: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+00003270: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00003280: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00003290: 6564 5f66 6f72 6365 735f 6177 683c 2f74 ed_forces_awh</t\n+000032a0: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n+000032b0: 6f64 6534 3822 3e3c 6120 786c 696e 6b3a ode48\"><a xlink:\n+000032c0: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+000032d0: 756c 655f 5f61 7768 2e78 6874 6d6c 2220 ule__awh.xhtml\" \n+000032e0: 7461 7267 6574 3d22 5f74 6f70 2220 786c target=\"_top\" xl\n+000032f0: 696e 6b3a 7469 746c 653d 2261 7768 223e ink:title=\"awh\">\n+00003300: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 .<ellipse fill=\"\n+00003310: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n+00003320: 6163 6b22 2063 783d 2239 3038 2220 6379 ack\" cx=\"908\" cy\n+00003330: 3d22 2d38 3436 2e37 3522 2072 783d 2232 =\"-846.75\" rx=\"2\n+00003340: 3722 2072 793d 2231 332e 3337 222f 3e0a 7\" ry=\"13.37\"/>.\n+00003350: 3c74 6578 7420 7465 7874 2d61 6e63 686f <text text-ancho\n+00003360: 723d 226d 6964 646c 6522 2078 3d22 3930 r=\"middle\" x=\"90\n+00003370: 3822 2079 3d22 2d38 3434 2e32 3522 2066 8\" y=\"-844.25\" f\n+00003380: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+00003390: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+000033a0: 2231 302e 3030 223e 6177 683c 2f74 6578 \"10.00\">awh</tex\n+000033b0: 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 t>.</a>.</g>.</g\n+000033c0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+000033d0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+000033e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000033f0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00003400: 6965 645f 666f 7263 6573 5f61 7768 202d ied_forces_awh -\n+00003410: 2d3e 0a3c 6720 6964 3d22 6564 6765 3722 ->.<g id=\"edge7\"\n+00003420: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00003430: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00003440: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+00003450: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00003460: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00003470: 6564 5f66 6f72 6365 735f 6177 683c 2f74 ed_forces_awh</t\n+00003480: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00003490: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+000034a0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+000034b0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+000034c0: 643d 224d 3531 342e 3137 2c2d 3930 342e d=\"M514.17,-904.\n+000034d0: 3433 4335 3835 2e36 392c 2d38 3933 2e34 43C585.69,-893.4\n+000034e0: 3520 3738 392e 3434 2c2d 3836 332e 3834 5 789.44,-863.84\n+000034f0: 2038 3732 2e33 372c 2d38 3532 2e33 3722 872.37,-852.37\"\n+00003500: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon 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6163 735f 6669 e_src_gromacs_fi\n+00003780: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n+00003790: 756c 655f 7372 635f 7465 7374 7574 696c ule_src_testutil\n+000037a0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_grom\n+00003ad0: 6163 735f 6f70 7469 6f6e 733c 2f74 6974 acs_options...options\n+00003c00: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+00003c10: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n+00003c80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00003c90: 6373 5f63 6f6f 7264 696e 6174 6569 6f26 cs_coordinateio&\n+00003ca0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00003cb0: 7263 5f67 726f 6d61 6373 5f6f 7074 696f rc_gromacs_optio\n+00003cc0: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns...<\n+00003ee0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00003f30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00003f40: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+00003f50: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n+00003f60: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00003f70: 653d 2262 6c61 636b 2220 6378 3d22 3138 e=\"black\" cx=\"18\n+00003f80: 3434 2220 6379 3d22 2d37 3231 2e30 3122 44\" cy=\"-721.01\"\n+00003f90: 2072 783d 2233 392e 3722 2072 793d 2231 rx=\"39.7\" ry=\"1\n+00003fa0: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n+00003fb0: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n+00003fc0: 6522 2078 3d22 3138 3434 2220 793d 222d e\" x=\"1844\" y=\"-\n+00003fd0: 3731 382e 3531 2220 666f 6e74 2d66 616d 718.51\" font-fam\n+00003fe0: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n+00003ff0: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n+00004000: 3e67 7075 5f75 7469 6c73 3c2f 7465 7874 >gpu_utils</text\n+00004010: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00004020: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+00004030: 6172 6477 6172 6526 2334 353b 2667 743b ardware->\n+00004040: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004050: 6373 5f67 7075 5f75 7469 6c73 202d 2d3e cs_gpu_utils -->\n+00004060: 0a3c 6720 6964 3d22 6564 6765 3137 2220 .<g id=\"edge17\" \n+00004070: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00004080: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00004090: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+000040a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000040b0: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+000040c0: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils..\n+000041b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 \n+00004220: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n+00004270: 3c67 2069 643d 2265 6467 6533 3022 2063 .module_src_g\n+000042a0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+000042b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000042c0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n+000042d0: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity....<\n+00004440: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00004450: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00004460: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00004470: 6772 6f6d 6163 735f 6669 6c65 696f 202d gromacs_fileio -\n+00004480: 2d3e 0a3c 6720 6964 3d22 6564 6765 3234 ->..\n+000044a0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000044b0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+000044c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000044d0: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+000044e0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......mod\n+000046e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000046f0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00004700: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00004710: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n+00004720: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00004730: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00004740: 6662 6622 2064 3d22 4d31 3630 382e 3238 fbf\" d=\"M1608.28\n+00004750: 2c2d 3436 302e 3534 4331 3632 352e 3939 ,-460.54C1625.99\n+00004760: 2c2d 3435 332e 3120 3136 3439 2e31 2c2d ,-453.1 1649.1,-\n+00004770: 3434 302e 3120 3136 3630 2c2d 3432 302e 440.1 1660,-420.\n+00004780: 3039 2031 3636 352e 3731 2c2d 3430 392e 09 1665.71,-409.\n+00004790: 3620 3136 3631 2e39 312c 2d34 3035 2e30 6 1661.91,-405.0\n+000047a0: 3120 3136 3630 2c2d 3339 332e 3232 2031 1 1660,-393.22 1\n+000047b0: 3635 312e 3637 2c2d 3334 312e 3736 2031 651.67,-341.76 1\n+000047c0: 3632 332c 2d33 3334 2e30 3520 3136 3233 623,-334.05 1623\n+000047d0: 2c2d 3238 312e 3932 2031 3632 332c 2d32 ,-281.92 1623,-2\n+000047e0: 3831 2e39 3220 3136 3233 2c2d 3238 312e 81.92 1623,-281.\n+000047f0: 3932 2031 3632 332c 2d32 3137 2e30 3520 92 1623,-217.05 \n+00004800: 3136 3233 2c2d 3132 372e 3233 2031 3933 1623,-127.23 193\n+00004810: 372e 3439 2c2d 3130 312e 3838 2032 3036 7.49,-101.88 206\n+00004820: 312e 3534 2c2d 3935 2e33 3722 2f3e 0a3c 1.54,-95.37\"/>.<\n+00004830: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00004840: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00004850: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00004860: 3230 3632 2e30 382c 2d39 382e 3834 2032 2062.08,-98.84 2\n+00004870: 3037 312e 3839 2c2d 3934 2e38 3420 3230 071.89,-94.84 20\n+00004880: 3631 2e37 332c 2d39 312e 3835 2032 3036 61.73,-91.85 206\n+00004890: 322e 3038 2c2d 3938 2e38 3422 2f3e 0a3c 2.08,-98.84\"/>.<\n+000048a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000048b0: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+000048c0: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->.<g id=\"node\n+000048d0: 3130 2220 636c 6173 733d 226e 6f64 6522 10\" class=\"node\"\n+000048e0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+000048f0: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+00004900: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...swap\n+00004a20: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+00004a30: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n+00004c70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004c80: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random</title\n+00004c90: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n+00004ca0: 3322 3e3c 6120 786c 696e 6b3a 6872 6566 3\"><a xlink:href\n+00004cb0: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+00004cc0: 5f72 616e 646f 6d2e 7868 746d 6c22 2074 _random.xhtml\" t\n+00004cd0: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n+00004ce0: 6e6b 3a74 6974 6c65 3d22 7261 6e64 6f6d nk:title=\"random\n+00004cf0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+00004d00: 3d22 2366 6665 3463 6322 2073 7472 6f6b =\"#ffe4cc\" strok\n+00004d10: 653d 2262 6c61 636b 2220 6378 3d22 3532 e=\"black\" cx=\"52\n+00004d20: 3322 2063 793d 222d 3231 382e 3035 2220 3\" cy=\"-218.05\" \n+00004d30: 7278 3d22 3334 2e38 2220 7279 3d22 3133 rx=\"34.8\" ry=\"13\n+00004d40: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n+00004d50: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n+00004d60: 2220 783d 2235 3233 2220 793d 222d 3231 \" x=\"523\" y=\"-21\n+00004d70: 352e 3535 2220 666f 6e74 2d66 616d 696c 5.55\" font-famil\n+00004d80: 793d 2246 7265 6553 616e 7322 2066 6f6e y=\"FreeSans\" fon\n+00004d90: 742d 7369 7a65 3d22 3130 2e30 3022 3e72 t-size=\"10.00\">r\n+00004da0: 616e 646f 6d3c 2f74 6578 743e 0a3c 2f61 andom</text>.</a\n+00004db0: 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d >.</g>.</g>.<!--\n+00004dc0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00004dd0: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+00004de0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00004df0: 6d61 6373 5f72 616e 646f 6d20 2d2d 3e0a macs_random -->.\n+00004e00: 3c67 2069 643d 2265 6467 6533 3922 2063 <g id=\"edge39\" c\n+00004e10: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00004e20: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00004e30: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00004e40: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00004e50: 6772 6f6d 6163 735f 7261 6e64 6f6d 3c2f gromacs_random</\n+00004e60: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00004e70: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00004e80: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n+00004e90: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00004ea0: 3d22 4d31 3535 392e 3831 2c2d 3436 312e =\"M1559.81,-461.\n+00004eb0: 3435 4331 3532 322e 3235 2c2d 3435 302e 45C1522.25,-450.\n+00004ec0: 3736 2031 3435 332e 3436 2c2d 3433 302e 76 1453.46,-430.\n+00004ed0: 3634 2031 3433 302c 2d34 3230 2e30 3920 64 1430,-420.09 \n+00004ee0: 3133 3539 2e34 392c 2d33 3838 2e33 3920 1359.49,-388.39 \n+00004ef0: 3133 3439 2e33 352c 2d33 3636 2e34 3720 1349.35,-366.47 \n+00004f00: 3132 3831 2c2d 3333 302e 3335 2031 3232 1281,-330.35 122\n+00004f10: 312e 3737 2c2d 3239 392e 3035 2031 3230 1.77,-299.05 120\n+00004f20: 382e 3839 2c2d 3238 342e 3134 2031 3134 8.89,-284.14 114\n+00004f30: 342c 2d32 3637 2e34 3820 3932 392e 3439 4,-267.48 929.49\n+00004f40: 2c2d 3231 322e 3432 2038 3637 2e36 352c ,-212.42 867.65,\n+00004f50: 2d32 3530 2e35 3320 3634 372c 2d32 3331 -250.53 647,-231\n+00004f60: 2e34 3820 3632 302e 3036 2c2d 3232 392e .48 620.06,-229.\n+00004f70: 3135 2035 3839 2e38 362c 2d32 3236 2e31 15 589.86,-226.1\n+00004f80: 3320 3536 362e 3031 2c2d 3232 332e 3635 3 566.01,-223.65\n+00004f90: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00004fa0: 6c3d 2262 6c61 636b 2220 7374 726f 6b65 l=\"black\" stroke\n+00004fb0: 3d22 626c 6163 6b22 2070 6f69 6e74 733d =\"black\" points=\n+00004fc0: 2235 3636 2e31 382c 2d32 3230 2e31 3520 \"566.18,-220.15 \n+00004fd0: 3535 352e 3837 2c2d 3232 322e 3539 2035 555.87,-222.59 5\n+00004fe0: 3635 2e34 352c 2d32 3237 2e31 3120 3536 65.45,-227.11 56\n+00004ff0: 362e 3138 2c2d 3232 302e 3135 222f 3e0a 6.18,-220.15\"/>.\n+00005000: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00005010: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00005020: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00005030: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+00005040: 755f 7574 696c 7320 2d2d 3e0a 3c67 2069 u_utils -->.<g i\n+00005050: 643d 2265 6467 6532 3622 2063 6c61 7373 d=\"edge26\" class\n+00005060: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00005070: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00005080: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+00005090: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000050a0: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils</t\n+000050b0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+000050c0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+000050d0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+000050e0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+000050f0: 643d 224d 3135 3836 2e37 382c 2d34 3833 d=\"M1586.78,-483\n+00005100: 2e32 3443 3135 3930 2e39 372c 2d35 3039 .24C1590.97,-509\n+00005110: 2e32 3120 3136 3033 2e34 372c 2d35 3639 .21 1603.47,-569\n+00005120: 2e32 3520 3136 3334 2c2d 3630 382e 3720 .25 1634,-608.7 \n+00005130: 3136 3736 2e39 312c 2d36 3634 2e31 3520 1676.91,-664.15 \n+00005140: 3137 3535 2e33 372c 2d36 3935 2e30 3320 1755.37,-695.03 \n+00005150: 3138 3033 2e32 392c 2d37 3039 2e35 3222 1803.29,-709.52\"\n+00005160: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00005170: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00005180: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+00005190: 7473 3d22 3138 3032 2e34 342c 2d37 3132 ts=\"1802.44,-712\n+000051a0: 2e39 3220 3138 3133 2e30 322c 2d37 3132 .92 1813.02,-712\n+000051b0: 2e33 3720 3138 3034 2e34 312c 2d37 3036 .37 1804.41,-706\n+000051c0: 2e32 2031 3830 322e 3434 2c2d 3731 322e .2 1802.44,-712.\n+000051d0: 3932 222f 3e0a 3c2f 673e 0a3c 212d 2d20 92\"/>.</g>.<!-- \n+000051e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000051f0: 6373 5f6d 696d 6963 202d 2d3e 0a3c 6720 cs_mimic -->.<g \n+00005200: 6964 3d22 6e6f 6465 3135 2220 636c 6173 id=\"node15\" clas\n+00005210: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n+00005220: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00005230: 6163 735f 6d69 6d69 633c 2f74 6974 6c65 acs_mimic</title\n+00005240: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00005250: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00005260: 3d22 626c 6163 6b22 2063 783d 2231 3231 =\"black\" cx=\"121\n+00005270: 3622 2063 793d 222d 3334 332e 3739 2220 6\" cy=\"-343.79\" \n+00005280: 7278 3d22 3330 2e33 3122 2072 793d 2231 rx=\"30.31\" ry=\"1\n+00005290: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n+000052a0: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n+000052b0: 6522 2078 3d22 3132 3136 2220 793d 222d e\" x=\"1216\" y=\"-\n+000052c0: 3334 312e 3239 2220 666f 6e74 2d66 616d 341.29\" font-fam\n+000052d0: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n+000052e0: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n+000052f0: 3e6d 696d 6963 3c2f 7465 7874 3e0a 3c2f >mimic</text>.</\n+00005300: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00005310: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00005320: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00005330: 7372 635f 6772 6f6d 6163 735f 6d69 6d69 src_gromacs_mimi\n+00005340: 6320 2d2d 3e0a 3c67 2069 643d 2265 6467 c -->.<g id=\"edg\n+00005350: 6534 3022 2063 6c61 7373 3d22 6564 6765 e40\" class=\"edge\n+00005360: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00005370: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00005380: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00005390: 655f 7372 635f 6772 6f6d 6163 735f 6d69 e_src_gromacs_mi\n+000053a0: 6d69 633c 2f74 6974 6c65 3e0a 3c70 6174 mic..<\n+00005470: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00005480: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00005490: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+000054a0: 3132 3431 2e35 332c 2d33 3538 2e32 3820 1241.53,-358.28 \n+000054b0: 3132 3331 2e32 382c 2d33 3535 2e35 3820 1231.28,-355.58 \n+000054c0: 3132 3337 2e36 312c 2d33 3634 2e30 3820 1237.61,-364.08 \n+000054d0: 3132 3431 2e35 332c 2d33 3538 2e32 3822 1241.53,-358.28\"\n+000054e0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....\n+00005530: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00005540: 6373 5f70 756c 6c69 6e67 3c2f 7469 746c cs_pulling</titl\n+00005550: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n+00005560: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00005570: 653d 2262 6c61 636b 2220 6378 3d22 3130 e=\"black\" cx=\"10\n+00005580: 3337 2220 6379 3d22 2d33 3433 2e37 3922 37\" cy=\"-343.79\"\n+00005590: 2072 783d 2233 312e 3233 2220 7279 3d22 rx=\"31.23\" ry=\"\n+000055a0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+000055b0: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+000055c0: 6c65 2220 783d 2231 3033 3722 2079 3d22 le\" x=\"1037\" y=\"\n+000055d0: 2d33 3431 2e32 3922 2066 6f6e 742d 6661 -341.29\" font-fa\n+000055e0: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n+000055f0: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n+00005600: 223e 7075 6c6c 696e 673c 2f74 6578 743e \">pulling</text>\n+00005610: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00005620: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00005630: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00005640: 6c65 5f73 7263 5f67 726f 6d61 6373 5f70 le_src_gromacs_p\n+00005650: 756c 6c69 6e67 202d 2d3e 0a3c 6720 6964 ulling -->.<g id\n+00005660: 3d22 6564 6765 3334 2220 636c 6173 733d =\"edge34\" class=\n+00005670: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00005680: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005690: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000056a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000056b0: 6373 5f70 756c 6c69 6e67 3c2f 7469 746c cs_pulling</titl\n+000056c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000056d0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+000056e0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+000056f0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00005700: 4d31 3535 372e 3532 2c2d 3436 332e 3035 M1557.52,-463.05\n+00005710: 4331 3534 352e 3936 2c2d 3436 302e 3820 C1545.96,-460.8 \n+00005720: 3135 3332 2e33 342c 2d34 3538 2e32 3320 1532.34,-458.23 \n+00005730: 3135 3230 2c2d 3435 362e 3039 2031 3431 1520,-456.09 141\n+00005740: 372e 3139 2c2d 3433 382e 3238 2031 3338 7.19,-438.28 138\n+00005750: 312e 3533 2c2d 3436 362e 3336 2031 3238 1.53,-466.36 128\n+00005760: 382c 2d34 3230 2e30 3920 3132 3732 2e35 8,-420.09 1272.5\n+00005770: 342c 2d34 3132 2e34 3420 3132 3735 2e32 4,-412.44 1275.2\n+00005780: 322c 2d34 3031 2e33 3320 3132 3630 2c2d 2,-401.33 1260,-\n+00005790: 3339 332e 3232 2031 3230 312e 3438 2c2d 393.22 1201.48,-\n+000057a0: 3336 322e 3036 2031 3132 342e 3138 2c2d 362.06 1124.18,-\n+000057b0: 3335 302e 3934 2031 3037 372e 3636 2c2d 350.94 1077.66,-\n+000057c0: 3334 362e 3938 222f 3e0a 3c70 6f6c 7967 346.98\"/>.<polyg\n+000057d0: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+000057e0: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+000057f0: 6322 2070 6f69 6e74 733d 2231 3037 372e c\" points=\"1077.\n+00005800: 3839 2c2d 3334 332e 3438 2031 3036 372e 89,-343.48 1067.\n+00005810: 3635 2c2d 3334 362e 3139 2031 3037 372e 65,-346.19 1077.\n+00005820: 3335 2c2d 3335 302e 3436 2031 3037 372e 35,-350.46 1077.\n+00005830: 3839 2c2d 3334 332e 3438 222f 3e0a 3c2f 89,-343.48\"/>.</\n+00005840: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00005850: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00005860: 6320 2d2d 3e0a 3c67 2069 643d 226e 6f64 c -->.<g id=\"nod\n+00005870: 6531 3922 2063 6c61 7373 3d22 6e6f 6465 e19\" class=\"node\n+00005880: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00005890: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+000058a0: 6465 633c 2f74 6974 6c65 3e0a 3c67 2069 dec...domdec\n+000059c0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......m\n+00005a40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005a50: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00005a60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00005a70: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec</title\n+00005a80: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00005a90: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00005aa0: 6663 6322 2064 3d22 4d31 3535 352e 3939 fcc\" d=\"M1555.99\n+00005ab0: 2c2d 3437 342e 3534 4331 3439 392e 3837 ,-474.54C1499.87\n+00005ac0: 2c2d 3438 312e 3733 2031 3337 332e 3532 ,-481.73 1373.52\n+00005ad0: 2c2d 3439 382e 3035 2031 3236 382c 2d35 ,-498.05 1268,-5\n+00005ae0: 3138 2e39 3620 3132 3632 2e32 312c 2d35 18.96 1262.21,-5\n+00005af0: 3230 2e31 3120 3132 3536 2e30 382c 2d35 20.11 1256.08,-5\n+00005b00: 3231 2e34 3920 3132 3530 2e30 322c 2d35 21.49 1250.02,-5\n+00005b10: 3232 2e39 3122 2f3e 0a3c 706f 6c79 676f 22.91\"/>.<polygo\n+00005b20: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+00005b30: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00005b40: 2220 706f 696e 7473 3d22 3132 3438 2e38 \" points=\"1248.8\n+00005b50: 382c 2d35 3139 2e35 3820 3132 3339 2e39 8,-519.58 1239.9\n+00005b60: 362c 2d35 3235 2e33 2031 3235 302e 352c 6,-525.3 1250.5,\n+00005b70: 2d35 3236 2e33 3920 3132 3438 2e38 382c -526.39 1248.88,\n+00005b80: 2d35 3139 2e35 3822 2f3e 0a3c 2f67 3e0a -519.58\"/>.</g>.\n+00005b90: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00005ba0: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+00005bb0: 3e0a 3c67 2069 643d 226e 6f64 6532 3022 >.<g id=\"node20\"\n+00005bc0: 2063 6c61 7373 3d22 6e6f 6465 223e 0a3c class=\"node\">.<\n+00005bd0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00005be0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+00005bf0: 7469 746c 653e 0a3c 656c 6c69 7073 6520 title>.<ellipse \n+00005c00: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+00005c10: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n+00005c20: 3d22 3130 3932 2220 6379 3d22 2d32 3830 =\"1092\" cy=\"-280\n+00005c30: 2e39 3222 2072 783d 2232 382e 3037 2220 .92\" rx=\"28.07\" \n+00005c40: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n+00005c50: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n+00005c60: 6d69 6464 6c65 2220 783d 2231 3039 3222 middle\" x=\"1092\"\n+00005c70: 2079 3d22 2d32 3738 2e34 3222 2066 6f6e y=\"-278.42\" fon\n+00005c80: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n+00005c90: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n+00005ca0: 302e 3030 223e 6d64 6c69 623c 2f74 6578 0.00\">mdlib</tex\n+00005cb0: 743e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 t>.</g>.<!-- mod\n+00005cc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00005cd0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00005ce0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00005cf0: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->.<g id\n+00005d00: 3d22 6564 6765 3239 2220 636c 6173 733d =\"edge29\" class=\n+00005d10: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00005d20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005d30: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00005d40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00005d50: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n+00005d60: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n-00005f20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00005f30: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-00005f40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00005f50: 735f 6666 743c 2f74 6974 6c65 3e0a 3c70 s_fft......modu\n-000060d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-000060e0: 6d78 7072 6570 726f 6365 7373 3c2f 7469 mxpreprocess</ti\n-000060f0: 746c 653e 0a3c 656c 6c69 7073 6520 6669 tle>.<ellipse fi\n-00006100: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-00006110: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n-00006120: 3132 3230 2220 6379 3d22 2d31 3136 312e 1220\" cy=\"-1161.\n-00006130: 3122 2072 783d 2235 382e 3838 2220 7279 1\" rx=\"58.88\" ry\n-00006140: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-00006150: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-00006160: 6464 6c65 2220 783d 2231 3232 3022 2079 ddle\" x=\"1220\" y\n-00006170: 3d22 2d31 3135 382e 3622 2066 6f6e 742d =\"-1158.6\" font-\n-00006180: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n-00006190: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n-000061a0: 3030 223e 676d 7870 7265 7072 6f63 6573 00\">gmxpreproces\n-000061b0: 733c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 s</text>.</g>.<!\n-000061c0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-000061d0: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-000061e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000061f0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00006200: 6365 7373 202d 2d3e 0a3c 6720 6964 3d22 cess -->.<g id=\"\n-00006210: 6564 6765 3333 2220 636c 6173 733d 2265 edge33\" class=\"e\n-00006220: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00006230: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00006240: 746f 6f6c 7326 2334 353b 2667 743b 6d6f tools->mo\n-00006250: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00006260: 5f67 6d78 7072 6570 726f 6365 7373 3c2f _gmxpreprocess</\n-00006270: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00006280: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00006290: 2223 6266 6266 6266 2220 643d 224d 3835 \"#bfbfbf\" d=\"M85\n-000062a0: 332e 3432 2c2d 3132 3139 2e30 3243 3931 3.42,-1219.02C91\n-000062b0: 352e 3638 2c2d 3132 3039 2e33 3520 3130 5.68,-1209.35 10\n-000062c0: 3737 2e30 312c 2d31 3138 342e 3320 3131 77.01,-1184.3 11\n-000062d0: 3633 2e34 312c 2d31 3137 302e 3838 222f 63.41,-1170.88\"/\n-000062e0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-000062f0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-00006300: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n-00006310: 733d 2231 3136 332e 3936 2c2d 3131 3734 s=\"1163.96,-1174\n-00006320: 2e33 3420 3131 3733 2e33 312c 2d31 3136 .34 1173.31,-116\n-00006330: 392e 3335 2031 3136 322e 3839 2c2d 3131 9.35 1162.89,-11\n-00006340: 3637 2e34 3220 3131 3633 2e39 362c 2d31 67.42 1163.96,-1\n-00006350: 3137 342e 3334 222f 3e0a 3c2f 673e 0a3c 174.34\"/>.</g>.<\n-00006360: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00006370: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n-00006380: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00006390: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n-000063a0: 3e0a 3c67 2069 643d 2265 6467 6533 3022 >.<g id=\"edge30\"\n-000063b0: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-000063c0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000063d0: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n-000063e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000063f0: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-00006400: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00006410: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00006420: 3d22 2362 6662 6662 6622 2064 3d22 4d38 =\"#bfbfbf\" d=\"M8\n-00006430: 3534 2e39 352c 2d31 3232 322e 3534 4331 54.95,-1222.54C1\n-00006440: 3031 312e 3935 2c2d 3132 3139 2e39 3220 011.95,-1219.92 \n-00006450: 3138 3035 2e32 2c2d 3132 3035 2e32 3820 1805.2,-1205.28 \n-00006460: 3139 3039 2c2d 3131 3734 2e35 3320 3139 1909,-1174.53 19\n-00006470: 3535 2e36 312c 2d31 3136 302e 3732 2032 55.61,-1160.72 2\n-00006480: 3036 332e 3634 2c2d 3130 3930 2e38 3620 063.64,-1090.86 \n-00006490: 3230 3838 2c2d 3130 3438 2e37 3920 3231 2088,-1048.79 21\n-000064a0: 3035 2e31 2c2d 3130 3139 2e32 3620 3231 05.1,-1019.26 21\n-000064b0: 3033 2c2d 3130 3037 2e36 3120 3231 3033 03,-1007.61 2103\n-000064c0: 2c2d 3937 332e 3439 2032 3130 332c 2d39 ,-973.49 2103,-9\n-000064d0: 3733 2e34 3920 3231 3033 2c2d 3937 332e 73.49 2103,-973.\n-000064e0: 3439 2032 3130 332c 2d39 3038 2e36 3220 49 2103,-908.62 \n-000064f0: 3231 3033 2c2d 3738 382e 3736 2032 3034 2103,-788.76 204\n-00006500: 342e 3833 2c2d 3435 382e 3032 2031 3934 4.83,-458.02 194\n-00006510: 342c 2d33 3933 2e32 3220 3138 3539 2e34 4,-393.22 1859.4\n-00006520: 322c 2d33 3338 2e38 3620 3135 3932 2e38 2,-338.86 1592.8\n-00006530: 322c 2d33 3639 2e32 3420 3134 3933 2c2d 2,-369.24 1493,-\n-00006540: 3335 372e 3232 2031 3437 392e 3533 2c2d 357.22 1479.53,-\n-00006550: 3335 352e 3620 3134 3634 2e38 2c2d 3335 355.6 1464.8,-35\n-00006560: 332e 3334 2031 3435 312e 3837 2c2d 3335 3.34 1451.87,-35\n-00006570: 312e 3139 222f 3e0a 3c70 6f6c 7967 6f6e 1.19\"/>.<polygon\n-00006580: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-00006590: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n-000065a0: 2070 6f69 6e74 733d 2231 3435 322e 3339 points=\"1452.39\n-000065b0: 2c2d 3334 372e 3733 2031 3434 312e 3934 ,-347.73 1441.94\n-000065c0: 2c2d 3334 392e 3531 2031 3435 312e 3232 ,-349.51 1451.22\n-000065d0: 2c2d 3335 342e 3633 2031 3435 322e 3339 ,-354.63 1452.39\n-000065e0: 2c2d 3334 372e 3733 222f 3e0a 3c2f 673e ,-347.73\"/>.</g>\n-000065f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00006600: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n-00006610: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00006620: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00006630: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00006640: 3331 2220 636c 6173 733d 2265 6467 6522 31\" class=\"edge\"\n-00006650: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00006660: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n-00006670: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00006680: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00006690: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib....\n-000067d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n-00006830: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00006840: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n-00006850: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00006860: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00006870: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io...\n-000069e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-00006a30: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-00006a40: 6e78 6d3c 2f74 6974 6c65 3e0a 3c67 2069 nxm...\n-00006b00: 3c74 6578 7420 7465 7874 2d61 6e63 686f nbnxm...<\n-00006b70: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00006bc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00006bd0: 6861 7264 7761 7265 3c2f 7469 746c 653e hardware\n-00006be0: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..hardw\n-00006c90: 6172 653c 2f74 6578 743e 0a3c 2f67 3e0a are..\n-00006ca0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-00006d10: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-00006d20: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n-00006d30: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n-00006d40: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n-00006d50: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00006d60: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00006d70: 224d 3333 342e 3435 2c2d 3839 382e 3238 \"M334.45,-898.28\n-00006d80: 4333 3230 2e37 322c 2d38 3839 2e35 3120 C320.72,-889.51 \n-00006d90: 3330 312e 3836 2c2d 3837 352e 3837 2032 301.86,-875.87 2\n-00006da0: 3839 2c2d 3836 302e 3138 2032 3237 2e38 89,-860.18 227.8\n-00006db0: 312c 2d37 3835 2e35 3220 3937 2c2d 3536 1,-785.52 97,-56\n-00006dc0: 372e 3036 2039 372c 2d34 3730 2e35 3320 7.06 97,-470.53 \n-00006dd0: 3937 2c2d 3437 302e 3533 2039 372c 2d34 97,-470.53 97,-4\n-00006de0: 3730 2e35 3320 3937 2c2d 3231 372e 3035 70.53 97,-217.05\n-00006df0: 2039 372c 2d31 3536 2e33 3120 3137 302e 97,-156.31 170.\n-00006e00: 3136 2c2d 3132 312e 3033 2032 3137 2e32 16,-121.03 217.2\n-00006e10: 322c 2d31 3034 2e36 3322 2f3e 0a3c 706f 2,-104.63\"/>.....module_src_grom\n-00006f00: 6163 735f 6e62 6e78 6d26 2334 353b 2667 acs_nbnxm-&g\n-00006f10: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00006f20: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes....\n-000070a0: 0a3c 6720 6964 3d22 6564 6765 3432 2220 ..module_src_\n-000070d0: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n-000070e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000070f0: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald..\n-00007180: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-000071f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n-00007240: 3c67 2069 643d 2265 6467 6534 3122 2063 .module_src_g\n-00007270: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n-00007280: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00007290: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-000072a0: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c70 orces......module_\n-00007500: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n-00007510: 6d26 2334 353b 2667 743b 6d6f 6475 6c65 m->module\n-00007520: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n-00007530: 5f75 7469 6c73 3c2f 7469 746c 653e 0a3c _utils.<\n-00007540: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00007550: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00007560: 224d 3334 302e 3834 2c2d 3839 362e 3832 \"M340.84,-896.82\n-00007570: 4333 3230 2e37 332c 2d38 3637 2e39 3520 C320.73,-867.95 \n-00007580: 3238 332c 2d37 3931 2e30 3920 3238 332c 283,-791.09 283,\n-00007590: 2d37 3232 2e30 3120 3238 332c 2d37 3232 -722.01 283,-722\n-000075a0: 2e30 3120 3238 332c 2d37 3232 2e30 3120 .01 283,-722.01 \n-000075b0: 3238 332c 2d36 3537 2e31 3420 3238 332c 283,-657.14 283,\n-000075c0: 2d34 3831 2e38 3520 3237 302e 3934 2c2d -481.85 270.94,-\n-000075d0: 3432 362e 3832 2033 3434 2c2d 3236 372e 426.82 344,-267.\n-000075e0: 3438 2033 3538 2e32 322c 2d32 3336 2e34 48 358.22,-236.4\n-000075f0: 3820 3336 372e 3038 2c2d 3233 312e 3535 8 367.08,-231.55\n-00007600: 2033 3838 2c2d 3230 342e 3631 2034 3233 388,-204.61 423\n-00007610: 2e35 352c 2d31 3538 2e38 3420 3435 322e .55,-158.84 452.\n-00007620: 3835 2c2d 3136 302e 3037 2034 3733 2c2d 85,-160.07 473,-\n-00007630: 3130 352e 3734 2034 3739 2e36 342c 2d38 105.74 479.64,-8\n-00007640: 372e 3833 2034 3731 2e37 362c 2d36 372e 7.83 471.76,-67.\n-00007650: 3234 2034 3634 2e35 362c 2d35 322e 3132 24 464.56,-52.12\n-00007660: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>...\n-00007710: 0a3c 6720 6964 3d22 6564 6765 3337 2220 ..module_src_\n-00007740: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n-00007750: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00007760: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-00007770: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n-00007890: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .<\n-00007900: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n-00007970: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-00007980: 6e78 6d26 2334 353b 2667 743b 6d6f 6475 nxm->modu\n-00007990: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000079a0: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib......<\n-00007b70: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00007b80: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n-00007b90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00007ba0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00007bb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n-00007ce0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007cf0: 7265 7374 7261 696e 743c 2f74 6974 6c65 restraint</title\n-00007d00: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n-00007d10: 3222 3e3c 6120 786c 696e 6b3a 6872 6566 2\"><a xlink:href\n-00007d20: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-00007d30: 5f72 6573 7472 6169 6e74 2e78 6874 6d6c _restraint.xhtml\n-00007d40: 2220 7461 7267 6574 3d22 5f74 6f70 2220 \" target=\"_top\" \n-00007d50: 786c 696e 6b3a 7469 746c 653d 2272 6573 xlink:title=\"res\n-00007d60: 7472 6169 6e74 223e 0a3c 656c 6c69 7073 traint\">.<ellips\n-00007d70: 6520 6669 6c6c 3d22 6e6f 6e65 2220 7374 e fill=\"none\" st\n-00007d80: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n-00007d90: 2233 3933 2220 6379 3d22 2d34 3639 2e35 \"393\" cy=\"-469.5\n-00007da0: 3322 2072 783d 2233 362e 3534 2220 7279 3\" rx=\"36.54\" ry\n-00007db0: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-00007dc0: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-00007dd0: 6464 6c65 2220 783d 2233 3933 2220 793d ddle\" x=\"393\" y=\n-00007de0: 222d 3436 372e 3033 2220 666f 6e74 2d66 \"-467.03\" font-f\n-00007df0: 616d 696c 793d 2246 7265 6553 616e 7322 amily=\"FreeSans\"\n-00007e00: 2066 6f6e 742d 7369 7a65 3d22 3130 2e30 font-size=\"10.0\n-00007e10: 3022 3e72 6573 7472 6169 6e74 3c2f 7465 0\">restraint</te\n-00007e20: 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f xt>.</a>.</g>.</\n-00007e30: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00007e40: 7263 5f67 726f 6d61 6373 5f72 6573 7472 rc_gromacs_restr\n-00007e50: 6169 6e74 2623 3435 3b26 6774 3b6d 6f64 aint->mod\n-00007e60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007e70: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->.<g i\n-00007e80: 643d 2265 6467 6534 3522 2063 6c61 7373 d=\"edge45\" class\n-00007e90: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00007ea0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00007eb0: 6373 5f72 6573 7472 6169 6e74 2623 3435 cs_restraint-\n-00007ec0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00007ed0: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n-00007ee0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00007ef0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00007f00: 3d22 2362 6662 6662 6622 2064 3d22 4d33 =\"#bfbfbf\" d=\"M3\n-00007f10: 3738 2e32 342c 2d34 3831 2e38 3643 3331 78.24,-481.86C31\n-00007f20: 302e 3538 2c2d 3533 352e 3133 2033 382e 0.58,-535.13 38.\n-00007f30: 3532 2c2d 3736 342e 3636 2031 3539 2c2d 52,-764.66 159,-\n-00007f40: 3932 332e 3035 2032 3337 2c2d 3130 3235 923.05 237,-1025\n-00007f50: 2e35 3920 3635 382e 3937 2c2d 3130 3334 .59 658.97,-1034\n-00007f60: 2e36 3820 3830 332e 3435 2c2d 3130 3334 .68 803.45,-1034\n-00007f70: 2e37 3322 2f3e 0a3c 706f 6c79 676f 6e20 .73\"/>.<polygon \n-00007f80: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-00007f90: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n-00007fa0: 706f 696e 7473 3d22 3830 332e 3737 2c2d points=\"803.77,-\n-00007fb0: 3130 3338 2e32 3320 3831 332e 3736 2c2d 1038.23 813.76,-\n-00007fc0: 3130 3334 2e37 3220 3830 332e 3736 2c2d 1034.72 803.76,-\n-00007fd0: 3130 3331 2e32 3320 3830 332e 3737 2c2d 1031.23 803.77,-\n-00007fe0: 3130 3338 2e32 3322 2f3e 0a3c 2f67 3e0a 1038.23\"/>.</g>.\n-00007ff0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-00008000: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-00008010: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-00008020: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-00008030: 6465 6320 2d2d 3e0a 3c67 2069 643d 2265 dec -->.<g id=\"e\n-00008040: 6467 6534 3322 2063 6c61 7373 3d22 6564 dge43\" class=\"ed\n-00008050: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00008060: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-00008070: 6573 7472 6169 6e74 2623 3435 3b26 6774 estraint->\n-00008080: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00008090: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n-000080a0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000080b0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-000080c0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-000080d0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-000080e0: 4d33 3933 2e38 362c 2d34 3535 2e38 3543 M393.86,-455.85C\n-000080f0: 3339 362e 3431 2c2d 3432 332e 3434 2034 396.41,-423.44 4\n-00008100: 3035 2e34 332c 2d33 3335 2e33 3520 3433 05.43,-335.35 43\n-00008110: 322c 2d32 3637 2e34 3820 3433 352e 3831 2,-267.48 435.81\n-00008120: 2c2d 3235 372e 3734 2034 3431 2e35 392c ,-257.74 441.59,\n-00008130: 2d32 3437 2e37 3820 3434 372e 3037 2c2d -247.78 447.07,-\n-00008140: 3233 392e 3435 222f 3e0a 3c70 6f6c 7967 239.45\"/>.<polyg\n-00008150: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n-00008160: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n-00008170: 6322 2070 6f69 6e74 733d 2234 3530 2c2d c\" points=\"450,-\n-00008180: 3234 312e 3335 2034 3532 2e37 382c 2d32 241.35 452.78,-2\n-00008190: 3331 2e31 3320 3434 342e 3233 2c2d 3233 31.13 444.23,-23\n-000081a0: 372e 3339 2034 3530 2c2d 3234 312e 3335 7.39 450,-241.35\n-000081b0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-000081c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000081d0: 5f72 6573 7472 6169 6e74 2623 3435 3b26 _restraint-&\n-000081e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000081f0: 6f6d 6163 735f 676d 786c 6962 202d 2d3e omacs_gmxlib -->\n-00008200: 0a3c 6720 6964 3d22 6564 6765 3434 2220 .<g id=\"edge44\" \n-00008210: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00008220: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00008230: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-00008240: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-00008250: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 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2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n-00008490: 302e 3030 223e 6c69 6e65 6172 616c 6765 0.00\">linearalge\n-000084a0: 6272 613c 2f74 6578 743e 0a3c 2f67 3e0a bra</text>.</g>.\n-000084b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-000084c0: 6772 6f6d 6163 735f 676d 7861 6e61 202d gromacs_gmxana -\n-000084d0: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3134 ->.<g id=\"node14\n-000084e0: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n-000084f0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00008500: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n-00008510: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..\n-00008570: 3c74 6578 7420 7465 7874 2d61 6e63 686f gmxana\n-000085d0: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ...\n-00008630: 3c67 2069 643d 2265 6467 6534 3722 2063 .module_src_g\n-00008660: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-00008670: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00008680: 5f67 726f 6d61 6373 5f63 6f72 7265 6c61 _gromacs_correla\n-00008690: 7469 6f6e 6675 6e63 7469 6f6e 733c 2f74 tionfunctions......modul\n-00008810: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00008820: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n-00008830: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00008840: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n-00008850: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00008860: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00008870: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00008880: 3d22 352c 3222 2064 3d22 4d31 3530 352e =\"5,2\" d=\"M1505.\n-00008890: 3635 2c2d 3130 3835 2e38 3443 3134 3935 65,-1085.84C1495\n-000088a0: 2e30 372c 2d31 3037 362e 3738 2031 3438 .07,-1076.78 148\n-000088b0: 312e 3031 2c2d 3130 3633 2e32 3620 3134 1.01,-1063.26 14\n-000088c0: 3732 2c2d 3130 3438 2e37 3920 3134 3533 72,-1048.79 1453\n-000088d0: 2e32 392c 2d31 3031 382e 3733 2031 3434 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3031 352e 382c 2d33 3032 2e35 3422 1015.8,-302.54\"\n-000089d0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....module_\n-00008cc0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-00008cd0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-00008ce0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00008cf0: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types....\n-00008de0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n-00008e50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00008e60: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-00008e70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00008e80: 735f 7472 616a 6563 746f 7279 3c2f 7469 s_trajectory</ti\n-00008e90: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00008ea0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00008eb0: 6266 6266 6266 2220 643d 224d 3135 3432 bfbfbf\" d=\"M1542\n-00008ec0: 2e30 362c 2d31 3038 372e 3439 4331 3536 .06,-1087.49C156\n-00008ed0: 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;module_src_grom\n-0000c6a0: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib</title\n-0000c6b0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0000c6c0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-0000c6d0: 6662 6622 2064 3d22 4d38 3834 2e38 382c fbf\" d=\"M884.88,\n-0000c6e0: 2d31 3032 382e 3335 4339 3233 2e32 372c -1028.35C923.27,\n-0000c6f0: 2d31 3032 312e 3334 2039 3837 2e37 2c2d -1021.34 987.7,-\n-0000c700: 3130 3037 2e38 3320 3130 3430 2c2d 3938 1007.83 1040,-98\n-0000c710: 352e 3932 2031 3138 332e 3838 2c2d 3932 5.92 1183.88,-92\n-0000c720: 352e 3635 2031 3230 392e 3037 2c2d 3838 5.65 1209.07,-88\n-0000c730: 372e 3939 2031 3333 362c 2d37 3937 2e33 7.99 1336,-797.3\n-0000c740: 3120 3133 3532 2e32 352c 2d37 3835 2e37 1 1352.25,-785.7\n-0000c750: 2031 3335 332e 3833 2c2d 3737 382e 3720 1353.83,-778.7 \n-0000c760: 3133 3732 2c2d 3737 302e 3434 2031 3434 1372,-770.44 144\n-0000c770: 312e 3132 2c2d 3733 392e 3031 2031 3437 1.12,-739.01 147\n-0000c780: 342e 332c 2d37 3734 2e31 3820 3135 3339 4.3,-774.18 1539\n-0000c790: 2c2d 3733 342e 3434 2031 3535 342e 3333 ,-734.44 1554.33\n-0000c7a0: 2c2d 3732 352e 3033 2031 3538 302e 3439 ,-725.03 1580.49\n-0000c7b0: 2c2d 3638 362e 3834 2031 3539 302c 2d36 ,-686.84 1590,-6\n-0000c7c0: 3731 2e35 3720 3136 3535 2e37 342c 2d35 71.57 1655.74,-5\n-0000c7d0: 3635 2e39 3820 3136 3534 2e37 342c 2d34 65.98 1654.74,-4\n-0000c7e0: 3734 2e39 3720 3135 3631 2c2d 3339 332e 74.97 1561,-393.\n-0000c7f0: 3232 2031 3532 312e 3033 2c2d 3335 382e 22 1521.03,-358.\n-0000c800: 3336 2031 3439 362e 3032 2c2d 3337 332e 36 1496.02,-373.\n-0000c810: 3234 2031 3434 322e 352c 2d33 3537 2e37 24 1442.5,-357.7\n-0000c820: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.<polygon fi\n-0000c830: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-0000c840: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n-0000c850: 696e 7473 3d22 3134 3433 2e35 2c2d 3335 ints=\"1443.5,-35\n-0000c860: 342e 3339 2031 3433 322e 3931 2c2d 3335 4.39 1432.91,-35\n-0000c870: 342e 3734 2031 3434 312e 342c 2d33 3631 4.74 1441.4,-361\n-0000c880: 2e30 3720 3134 3433 2e35 2c2d 3335 342e .07 1443.5,-354.\n-0000c890: 3339 222f 3e0a 3c2f 673e 0a3c 212d 2d20 39\"/>.</g>.<!-- \n-0000c8a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000c8b0: 6373 5f6d 6474 7970 6573 2623 3435 3b26 cs_mdtypes-&\n-0000c8c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000c8d0: 6f6d 6163 735f 6669 6c65 696f 202d 2d3e omacs_fileio -->\n-0000c8e0: 0a3c 6720 6964 3d22 6564 6765 3736 2220 .<g id=\"edge76\" \n-0000c8f0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-0000c900: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-0000c910: 6772 6f6d 6163 735f 6d64 7479 7065 7326 gromacs_mdtypes&\n-0000c920: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000c930: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-0000c940: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......module_src_grom\n-0000cb50: 6163 735f 6d64 7479 7065 7326 2334 353b acs_mdtypes-\n-0000cb60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000cb70: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-0000cb80: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh....<\n-0000cce0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000ccf0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-0000cd00: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..mo\n-0000cd30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000cd40: 5f61 7070 6c69 6564 5f66 6f72 6365 733c _applied_forces<\n-0000cd50: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.<ellipse\n-0000cd60: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-0000cd70: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n-0000cd80: 783d 2231 3436 3722 2063 793d 222d 3436 x=\"1467\" cy=\"-46\n-0000cd90: 392e 3533 2220 7278 3d22 3536 2e36 3422 9.53\" rx=\"56.64\"\n-0000cda0: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n-0000cdb0: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n-0000cdc0: 226d 6964 646c 6522 2078 3d22 3134 3637 \"middle\" x=\"1467\n-0000cdd0: 2220 793d 222d 3436 372e 3033 2220 666f \" y=\"-467.03\" fo\n-0000cde0: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-0000cdf0: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-0000ce00: 3130 2e30 3022 3e61 7070 6c69 6564 5f66 10.00\">applied_f\n-0000ce10: 6f72 6365 733c 2f74 6578 743e 0a3c 2f67 orces</text>.</g\n-0000ce20: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-0000ce30: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n-0000ce40: 645f 666f 7263 6573 2623 3435 3b26 6774 d_forces->\n-0000ce50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000ce60: 6163 735f 7261 6e64 6f6d 202d 2d3e 0a3c acs_random -->.<\n-0000ce70: 6720 6964 3d22 6564 6765 3838 2220 636c g id=\"edge88\" cl\n-0000ce80: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-0000ce90: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0000cea0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-0000ceb0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-0000cec0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ced0: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n-0000cee0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000cef0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-0000cf00: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-0000cf10: 3d22 352c 3222 2064 3d22 4d31 3433 392e =\"5,2\" d=\"M1439.\n-0000cf20: 3933 2c2d 3435 372e 3639 4331 3335 392e 93,-457.69C1359.\n-0000cf30: 3232 2c2d 3432 352e 3337 2031 3132 302e 22,-425.37 1120.\n-0000cf40: 3435 2c2d 3332 392e 3735 2031 3033 332e 45,-329.75 1033.\n-0000cf50: 3331 2c2d 3239 342e 3835 222f 3e0a 3c70 31,-294.85\"/>.....module_\n-0000d050: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-0000d060: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-0000d070: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000d080: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-0000d090: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......module\n-0000d230: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-0000d240: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n-0000d250: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000d260: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n-0000d270: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0000d280: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0000d290: 2223 6266 6266 6266 2220 643d 224d 3134 \"#bfbfbf\" d=\"M14\n-0000d2a0: 3631 2e38 362c 2d34 3833 2e30 3343 3134 61.86,-483.03C14\n-0000d2b0: 3534 2e39 322c 2d34 3938 2e38 3820 3134 54.92,-498.88 14\n-0000d2c0: 3431 2e34 312c 2d35 3236 2e34 3620 3134 41.41,-526.46 14\n-0000d2d0: 3234 2c2d 3534 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756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000d4b0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-0000d4c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000d4d0: 635f 6772 6f6d 6163 735f 6577 616c 643c c_gromacs_ewald<\n-0000d4e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0000d4f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0000d500: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0000d510: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-0000d520: 2220 643d 224d 3134 3539 2e32 2c2d 3438 \" d=\"M1459.2,-48\n-0000d530: 322e 3835 4331 3434 382e 3732 2c2d 3439 2.85C1448.72,-49\n-0000d540: 382e 3734 2031 3432 382e 3835 2c2d 3532 8.74 1428.85,-52\n-0000d550: 362e 3633 2031 3430 372c 2d35 3435 2e38 6.63 1407,-545.8\n-0000d560: 3320 3133 3636 2e34 332c 2d35 3831 2e34 3 1366.43,-581.4\n-0000d570: 3820 3133 3533 2e37 382c 2d35 3930 2e33 8 1353.78,-590.3\n-0000d580: 2031 3330 332c 2d36 3038 2e37 2031 3230 1303,-608.7 120\n-0000d590: 332e 3234 2c2d 3634 342e 3834 2031 3136 3.24,-644.84 116\n-0000d5a0: 352e 3338 2c2d 3630 342e 3935 2031 3036 5.38,-604.95 106\n-0000d5b0: 372c 2d36 3434 2e37 2039 3133 2e34 352c 7,-644.7 913.45,\n-0000d5c0: 2d37 3036 2e37 3420 3931 302e 3439 2c2d -706.74 910.49,-\n-0000d5d0: 3738 342e 3837 2037 3633 2c2d 3836 302e 784.87 763,-860.\n-0000d5e0: 3138 2036 3835 2e36 362c 2d38 3939 2e36 18 685.66,-899.6\n-0000d5f0: 3720 3636 302e 3534 2c2d 3839 362e 3035 7 660.54,-896.05\n-0000d600: 2035 3738 2c2d 3932 332e 3035 2035 3336 578,-923.05 536\n-0000d610: 2e34 382c 2d39 3336 2e36 3320 3438 382e .48,-936.63 488.\n-0000d620: 3432 2c2d 3935 312e 3633 2034 3537 2e31 42,-951.63 457.1\n-0000d630: 392c 2d39 3631 2e32 3922 2f3e 0a3c 706f 9,-961.29\"/>.<po\n-0000d640: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n-0000d650: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n-0000d660: 3266 6363 2220 706f 696e 7473 3d22 3435 2fcc\" points=\"45\n-0000d670: 352e 382c 2d39 3538 2e30 3520 3434 372e 5.8,-958.05 447.\n-0000d680: 3237 2c2d 3936 342e 3335 2034 3537 2e38 27,-964.35 457.8\n-0000d690: 362c 2d39 3634 2e37 3420 3435 352e 382c 6,-964.74 455.8,\n-0000d6a0: 2d39 3538 2e30 3522 2f3e 0a3c 2f67 3e0a -958.05\"/>.</g>.\n-0000d6b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-0000d6c0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-0000d6d0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-0000d6e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000d6f0: 735f 6f70 7469 6f6e 7320 2d2d 3e0a 3c67 s_options -->.<g\n-0000d700: 2069 643d 2265 6467 6538 3022 2063 6c61 id=\"edge80\" cla\n-0000d710: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0000d720: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0000d730: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-0000d740: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-0000d750: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n-0000d760: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n-0000d770: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000d780: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-0000d790: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-0000d7a0: 3d22 352c 3222 2064 3d22 4d31 3531 302e =\"5,2\" d=\"M1510.\n-0000d7b0: 3434 2c2d 3436 302e 3832 4331 3537 372e 44,-460.82C1577.\n-0000d7c0: 3338 2c2d 3434 382e 3934 2031 3730 342e 38,-448.94 1704.\n-0000d7d0: 3739 2c2d 3432 362e 3333 2031 3736 392e 79,-426.33 1769.\n-0000d7e0: 3735 2c2d 3431 342e 3822 2f3e 0a3c 706f 75,-414.8\"/>.....module_\n-0000d8b0: 7372 635f 6772 6f6d 6163 735f 636f 6d70 src_gromacs_comp\n-0000d8c0: 6174 3c2f 7469 746c 653e 0a3c 656c 6c69 at..\n-0000d920: 3c74 6578 7420 7465 7874 2d61 6e63 686f compat<\n-0000d980: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....mod\n-0000da00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000da10: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-0000da20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000da30: 635f 6772 6f6d 6163 735f 636f 6d70 6174 c_gromacs_compat\n-0000da40: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......<\n-0000dbe0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000dbf0: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-0000dc00: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-0000dc10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000dc20: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-0000dc30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n-0000de60: 3c67 2069 643d 2265 6467 6538 3922 2063 .module_src_g\n-0000de90: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-0000dea0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-0000deb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000dec0: 5f6d 6473 7061 6e3c 2f74 6974 6c65 3e0a _mdspan.\n-0000ded0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....m\n-0000e070: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000e080: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-0000e090: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000e0a0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0000e0b0: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec......mod\n-0000e2a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000e2b0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-0000e2c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000e2d0: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-0000e2e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0000e2f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0000e300: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0000e310: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-0000e320: 2220 643d 224d 3134 3631 2e38 352c 2d34 \" 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726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-0000e6d0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o...\n-0000e810: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n-0000e890: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-0000e8a0: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n-0000e8b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000e8c0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-0000e8d0: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility......mod\n-0000ea80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ea90: 656e 6572 6779 616e 616c 7973 6973 3c2f energyanalysis</\n-0000eaa0: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n-0000eab0: 6e6f 6465 3232 223e 3c61 2078 6c69 6e6b node22\"><a xlink\n-0000eac0: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n-0000ead0: 6475 6c65 5f5f 656e 6572 6779 616e 616c dule__energyanal\n-0000eae0: 7973 6973 2e78 6874 6d6c 2220 7461 7267 ysis.xhtml\" targ\n-0000eaf0: 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lysis->mo\n-0000f240: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000f250: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-0000f260: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n-0000f3e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-0000f3f0: 6e61 6c79 7369 7364 6174 6126 2334 353b nalysisdata-\n-0000f400: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000f410: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio</t\n-0000f420: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000f430: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000f440: 2362 6662 6662 6622 2064 3d22 4d31 3137 #bfbfbf\" d=\"M117\n-0000f450: 382e 3038 2c2d 3737 342e 3734 4331 3138 8.08,-774.74C118\n-0000f460: 352e 3333 2c2d 3737 332e 3234 2031 3139 5.33,-773.24 119\n-0000f470: 322e 3839 2c2d 3737 312e 3734 2031 3230 2.89,-771.74 120\n-0000f480: 302c 2d37 3730 2e34 3420 3132 3939 2e37 0,-770.44 1299.7\n-0000f490: 352c 2d37 3532 2e32 2031 3431 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_taskassignment&\n-0000f920: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000f930: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-0000f940: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......modul\n-0000fb90: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n-0000fba0: 7365 6e74 6961 6c64 796e 616d 6963 733c sentialdynamics<\n-0000fbb0: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.<ellipse\n-0000fbc0: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-0000fbd0: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n-0000fbe0: 783d 2231 3134 3322 2063 793d 222d 3238 x=\"1143\" cy=\"-28\n-0000fbf0: 302e 3932 2220 7278 3d22 3639 2e30 3922 0.92\" rx=\"69.09\"\n-0000fc00: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n-0000fc10: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n-0000fc20: 226d 6964 646c 6522 2078 3d22 3131 3433 \"middle\" x=\"1143\n-0000fc30: 2220 793d 222d 3237 382e 3432 2220 666f \" y=\"-278.42\" fo\n-0000fc40: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-0000fc50: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-0000fc60: 3130 2e30 3022 3e65 7373 656e 7469 616c 10.00\">essential\n-0000fc70: 6479 6e61 6d69 6373 3c2f 7465 7874 3e0a dynamics</text>.\n-0000fc80: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0000fc90: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-0000fca0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-0000fcb0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000fcc0: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-0000fcd0: 6479 6e61 6d69 6373 202d 2d3e 0a3c 6720 dynamics -->.<g \n-0000fce0: 6964 3d22 6564 6765 3130 3322 2063 6c61 id=\"edge103\" cla\n-0000fcf0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0000fd00: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0000fd10: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-0000fd20: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-0000fd30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-0000fd40: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-0000fd50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0000fe50: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n-0000fec0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000fed0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-0000fee0: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-0000fef0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-0000ff00: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld....\n-00010080: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n-000100f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00010100: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n-00010110: 7373 6967 6e6d 656e 7426 2334 353b 2667 ssignment-&g\n-00010120: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00010130: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00010140: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......modu\n-000102e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-000102f0: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n-00010300: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00010310: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-00010320: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls..<\n-00010410: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00010420: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00010430: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00010440: 3438 312e 3131 2c2d 3436 2e33 3220 3437 481.11,-46.32 47\n-00010450: 312e 3431 2c2d 3432 2e30 3620 3437 362e 1.41,-42.06 476.\n-00010460: 3334 2c2d 3531 2e34 3420 3438 312e 3131 34,-51.44 481.11\n-00010470: 2c2d 3436 2e33 3222 2f3e 0a3c 2f67 3e0a ,-46.32\"/>..\n-00010480: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n-00010500: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-00010510: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00010520: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-00010530: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec....\n-00010630: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n-000106a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000106b0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-000106c0: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-000106d0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-000106e0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.\n-00010750: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n-00010840: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-00010850: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-00010860: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00010870: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n-00010880: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00010890: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000108a0: 2362 6662 6662 6622 2064 3d22 4d35 3134 #bfbfbf\" d=\"M514\n-000108b0: 2e31 312c 2d34 3230 2e33 3743 3530 342e .11,-420.37C504.\n-000108c0: 3232 2c2d 3436 372e 3138 2034 3736 2e31 22,-467.18 476.1\n-000108d0: 392c 2d36 3332 2e34 2035 3437 2c2d 3733 9,-632.4 547,-73\n-000108e0: 342e 3434 2035 3832 2e32 372c 2d37 3835 4.44 582.27,-785\n-000108f0: 2e32 3720 3634 392e 3034 2c2d 3831 382e .27 649.04,-818.\n-00010900: 3031 2036 3839 2e31 332c 2d38 3334 2e30 01 689.13,-834.0\n-00010910: 3522 2f3e 0a3c 706f 6c79 676f 6e20 6669 5\"/>.<polygon fi\n-00010920: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-00010930: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n-00010940: 696e 7473 3d22 3638 372e 3838 2c2d 3833 ints=\"687.88,-83\n-00010950: 372e 3332 2036 3938 2e34 372c 2d38 3337 7.32 698.47,-837\n-00010960: 2e36 3720 3639 302e 3431 2c2d 3833 302e .67 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17\n-00010df0: 3834 2e33 352c 2d37 3638 2e33 3720 3137 84.35,-768.37 17\n-00010e00: 3832 2e31 332c 2d37 3735 2e30 3122 2f3e 82.13,-775.01\"/>\n-00010e10: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00010e20: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n-00010e30: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n-00010e40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00010e50: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-00010e60: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n-00010e70: 6765 3131 3122 2063 6c61 7373 3d22 6564 ge111\" class=\"ed\n-00010e80: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00010e90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00010ea0: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-00010eb0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00010ec0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00010ed0: 7065 733c 2f74 6974 6c65 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656e 7469 616c 6479 6e61 cs_essentialdyna\n-000112e0: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n-000112f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00011300: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib......module_src_gr\n-00011470: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n-00011480: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n-00011490: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000114a0: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib....<\n-00011610: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00011620: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-00011630: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n-00011640: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00011650: 6163 735f 6669 6c65 696f 202d 2d3e 0a3c acs_fileio -->.<\n-00011660: 6720 6964 3d22 6564 6765 3130 3722 2063 g id=\"edge107\" c\n-00011670: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00011690: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-000116a0: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n-000116b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000116c0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio.....\n-00011880: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00011890: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n-000118a0: 7469 616c 6479 6e61 6d69 6373 2623 3435 tialdynamics-\n-000118b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000118c0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-000118d0: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity......modul\n-00011a70: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-00011a80: 616c 6426 2334 353b 2667 743b 6d6f 6475 ald->modu\n-00011a90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n-00011aa0: 626e 786d 3c2f 7469 746c 653e 0a3c 7061 bnxm.....<\n-00011be0: 6720 6964 3d22 6564 6765 3131 3922 2063 g id=\"edge119\" c\n-00011bf0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00011c10: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n-00011c20: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00011c30: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n-00011c40: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n-00011e50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00011e60: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n-00011e70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00011e80: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00011e90: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n-00011f20: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-00011f30: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-00011f40: 706f 696e 7473 3d22 3830 372e 3837 2c2d points=\"807.87,-\n-00011f50: 3130 3330 2e39 3820 3831 382e 3236 2c2d 1030.98 818.26,-\n-00011f60: 3130 3238 2e39 3520 3830 382e 3837 2c2d 1028.95 808.87,-\n-00011f70: 3130 3234 2e30 3620 3830 372e 3837 2c2d 1024.06 807.87,-\n-00011f80: 3130 3330 2e39 3822 2f3e 0a3c 2f67 3e0a 1030.98\"/>..\n-00011f90: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00011fd0: 0a3c 6720 6964 3d22 6564 6765 3131 3322 ..<\n-00011ff0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00012000: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n-00012010: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00012020: 635f 6772 6f6d 6163 735f 6666 743c 2f74 c_gromacs_fft......module\n-000121a0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-000121b0: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n-000121c0: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n-000121d0: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n-000121e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00012390: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n-00012400: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012410: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n-00012420: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012430: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec</title\n-00012440: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00012450: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00012460: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-00012470: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00012480: 3339 342e 3938 2c2d 3937 302e 3834 4333 394.98,-970.84C3\n-00012490: 3330 2e36 392c 2d39 3638 2e36 3920 3138 30.69,-968.69 18\n-000124a0: 302e 3535 2c2d 3935 392e 3639 2031 3530 0.55,-959.69 150\n-000124b0: 2c2d 3932 332e 3035 2031 3432 2e39 342c ,-923.05 142.94,\n-000124c0: 2d39 3134 2e35 3920 3131 342c 2d39 3336 -914.59 114,-936\n-000124d0: 2e39 3820 3135 382c 2d37 3037 2e35 3720 .98 158,-707.57 \n-000124e0: 3137 382e 3737 2c2d 3539 392e 3236 2032 178.77,-599.26 2\n-000124f0: 3335 2e36 362c 2d35 3235 2e38 3920 3333 35.66,-525.89 33\n-00012500: 332c 2d33 3330 2e33 3520 3334 362e 3937 3,-330.35 346.97\n-00012510: 2c2d 3330 322e 3238 2033 3433 2e31 392c ,-302.28 343.19,\n-00012520: 2d32 3930 2e30 3120 3336 352c 2d32 3637 -290.01 365,-267\n-00012530: 2e34 3820 3338 312e 3236 2c2d 3235 302e .48 381.26,-250.\n-00012540: 3638 2034 3034 2e36 332c 2d32 3338 2e32 68 404.63,-238.2\n-00012550: 2034 3234 2e34 382c 2d32 3330 2e31 3122 424.48,-230.11\"\n-00012560: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00012570: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00012580: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-00012590: 7473 3d22 3432 352e 3832 2c2d 3233 332e ts=\"425.82,-233.\n-000125a0: 3335 2034 3333 2e39 312c 2d32 3236 2e35 35 433.91,-226.5\n-000125b0: 2034 3233 2e33 322c 2d32 3236 2e38 3120 423.32,-226.81 \n-000125c0: 3432 352e 3832 2c2d 3233 332e 3335 222f 425.82,-233.35\"/\n-000125d0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-000125e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-000125f0: 7761 6c64 2623 3435 3b26 6774 3b6d 6f64 wald->mod\n-00012600: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00012610: 6d64 6c69 6220 2d2d 3e0a 3c67 2069 643d mdlib -->.<g id=\n-00012620: 2265 6467 6531 3136 2220 636c 6173 733d \"edge116\" class=\n-00012630: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00012640: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012650: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n-00012660: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012670: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-00012680: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n-000127f0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00012800: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00012810: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00012820: 3134 3434 2e32 352c 2d33 3535 2e34 3320 1444.25,-355.43 \n-00012830: 3134 3333 2e37 2c2d 3335 342e 3436 2031 1433.7,-354.46 1\n-00012840: 3434 312e 3334 2c2d 3336 312e 3820 3134 441.34,-361.8 14\n-00012850: 3434 2e32 352c 2d33 3535 2e34 3322 2f3e 44.25,-355.43\"/>\n-00012860: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n-000128d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000128e0: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n-000128f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012900: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n-00012910: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00012920: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00012930: 6662 6622 2064 3d22 4d34 3432 2e36 332c fbf\" d=\"M442.63,\n-00012940: 2d39 3632 2e31 3943 3439 322e 3132 2c2d -962.19C492.12,-\n-00012950: 3934 302e 3034 2036 3236 2e34 2c2d 3838 940.04 626.4,-88\n-00012960: 342e 3233 2036 3839 2e31 312c 2d38 3539 4.23 689.11,-859\n-00012970: 2e36 3622 2f3e 0a3c 706f 6c79 676f 6e20 .66\"/>.<polygon \n-00012980: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-00012990: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n-000129a0: 706f 696e 7473 3d22 3639 302e 3438 2c2d points=\"690.48,-\n-000129b0: 3836 322e 3839 2036 3938 2e35 342c 2d38 862.89 698.54,-8\n-000129c0: 3536 2036 3837 2e39 352c 2d38 3536 2e33 56 687.95,-856.3\n-000129d0: 3620 3639 302e 3438 2c2d 3836 322e 3839 6 690.48,-862.89\n-000129e0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-000129f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00012a00: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-00012a10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012a20: 735f 7377 6170 202d 2d3e 0a3c 6720 6964 s_swap -->.<g id\n-00012a30: 3d22 6564 6765 3134 3122 2063 6c61 7373 =\"edge141\" class\n-00012a40: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00012a50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012a60: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-00012a70: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00012a80: 6163 735f 7377 6170 3c2f 7469 746c 653e acs_swap\n-00012a90: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n-00012b10: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00012b20: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00012b30: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00012b40: 3130 3839 2e39 312c 2d34 3830 2e38 3520 1089.91,-480.85 \n-00012b50: 3130 3939 2e30 332c 2d34 3735 2e34 3820 1099.03,-475.48 \n-00012b60: 3130 3838 2e35 342c 2d34 3733 2e39 3920 1088.54,-473.99 \n-00012b70: 3130 3839 2e39 312c 2d34 3830 2e38 3522 1089.91,-480.85\"\n-00012b80: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_src_gro\n-00012c00: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-00012c10: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00012c20: 6f6d 6163 735f 7075 6c6c 696e 673c 2f74 omacs_pulling......module_src_gr\n-00012df0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00012e00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00012e10: 726f 6d61 6373 5f72 616e 646f 6d3c 2f74 romacs_random......module_src_gr\n-00012fb0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00012fc0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00012fd0: 726f 6d61 6373 5f6e 626e 786d 3c2f 7469 romacs_nbnxm....<\n-00013100: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00013110: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00013120: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013130: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-00013140: 7420 2d2d 3e0a 3c67 2069 643d 2265 6467 t -->..modul\n-00013170: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00013180: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-00013190: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-000131a0: 6573 7472 6169 6e74 3c2f 7469 746c 653e estraint\n-000131b0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n-00013330: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00013340: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00013350: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00013360: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n-00013370: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware......modu\n-000134f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00013500: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-00013510: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00013520: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00013530: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00013540: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00013550: 3832 6663 6322 2064 3d22 4d38 3239 2e32 82fcc\" d=\"M829.2\n-00013560: 2c2d 3534 342e 3738 4338 3730 2e30 362c 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2e37 3120 3137 3732 2e38 2c2d 3738 312e .71 1772.8,-781.\n-00013660: 3639 222f 3e0a 3c2f 673e 0a3c 212d 2d20 69\"/>.</g>.<!-- \n-00013670: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00013680: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-00013690: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000136a0: 6163 735f 6d64 7479 7065 7320 2d2d 3e0a acs_mdtypes -->.\n-000136b0: 3c67 2069 643d 2265 6467 6531 3238 2220 <g id=\"edge128\" \n-000136c0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-000136d0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-000136e0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-000136f0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00013700: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-00013710: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n-000137d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-000137e0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-000137f0: 706f 696e 7473 3d22 3832 332e 3133 2c2d points=\"823.13,-\n-00013800: 3130 3230 2e39 3520 3833 332e 3434 2c2d 1020.95 833.44,-\n-00013810: 3130 3233 2e33 3820 3832 362e 392c 2d31 1023.38 826.9,-1\n-00013820: 3031 352e 3035 2038 3233 2e31 332c 2d31 015.05 823.13,-1\n-00013830: 3032 302e 3935 222f 3e0a 3c2f 673e 0a3c 020.95\"/>..<\n-00013840: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00013850: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00013860: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013870: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00013880: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->..\n-000138b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000138c0: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-000138d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000138e0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-000138f0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....<\n-000139d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000139e0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-000139f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013a00: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n-00013a10: 676e 6d65 6e74 202d 2d3e 0a3c 6720 6964 gnment -->..\n-00013a40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00013a50: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-00013a60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00013a70: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-00013a80: 6e74 3c2f 7469 746c 653e 0a3c 7061 7468 nt....\n-00013b80: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-00013bd0: 6720 6964 3d22 6564 6765 3133 3622 2063 g id=\"edge136\" c\n-00013be0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00013c00: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00013c10: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013c20: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n-00013c30: 6c64 796e 616d 6963 733c 2f74 6974 6c65 ldynamics...\n-00013d60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-00013dd0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00013de0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-00013df0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-00013e00: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld......modu\n-00013f70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00013f80: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-00013f90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00013fa0: 6f70 7469 6f6e 733c 2f74 6974 6c65 3e0a options.\n-00013fb0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-000140d0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n-00014150: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00014160: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00014170: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00014180: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es.\n-00014230: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n-000142a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-000142f0: 655f 7372 635f 6772 6f6d 6163 735f 6d69 e_src_gromacs_mi\n-00014300: 6d69 633c 2f74 6974 6c65 3e0a 3c65 6c6c mic.\n-00014360: 0a3c 7465 7874 2074 6578 742d 616e 6368 .mimic....module_src_gr\n-00014440: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00014450: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00014460: 726f 6d61 6373 5f6d 696d 6963 3c2f 7469 romacs_mimic......module_src_gro\n-000145f0: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-00014600: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00014610: 6f6d 6163 735f 636f 6d70 6174 3c2f 7469 omacs_compat......module_src_gr\n-000147c0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-000147d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000147e0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-000147f0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modu\n-00014980: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00014990: 6f64 756c 6172 7369 6d75 6c61 746f 723c odularsimulator<\n-000149a0: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n-000149b0: 5f6e 6f64 6533 3622 3e3c 6120 786c 696e _node36\"><a xlin\n-000149c0: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n-000149d0: 6f64 756c 655f 5f6d 6f64 756c 6172 7369 odule__modularsi\n-000149e0: 6d75 6c61 746f 722e 7868 746d 6c22 2074 mulator.xhtml\" t\n-000149f0: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n-00014a00: 6e6b 3a74 6974 6c65 3d22 6d6f 6475 6c61 nk:title=\"modula\n-00014a10: 7273 696d 756c 6174 6f72 223e 0a3c 656c rsimulator\">.<el\n-00014a20: 6c69 7073 6520 6669 6c6c 3d22 2365 3563 lipse fill=\"#e5c\n-00014a30: 6366 6622 2073 7472 6f6b 653d 2262 6c61 cff\" stroke=\"bla\n-00014a40: 636b 2220 6378 3d22 3637 3322 2063 793d ck\" cx=\"673\" cy=\n-00014a50: 222d 3436 392e 3533 2220 7278 3d22 3635 \"-469.53\" rx=\"65\n-00014a60: 2e31 3122 2072 793d 2231 332e 3337 222f .11\" ry=\"13.37\"/\n-00014a70: 3e0a 3c74 6578 7420 7465 7874 2d61 6e63 >.<text text-anc\n-00014a80: 686f 723d 226d 6964 646c 6522 2078 3d22 hor=\"middle\" x=\"\n-00014a90: 3637 3322 2079 3d22 2d34 3637 2e30 3322 673\" y=\"-467.03\"\n-00014aa0: 2066 6f6e 742d 6661 6d69 6c79 3d22 4672 font-family=\"Fr\n-00014ab0: 6565 5361 6e73 2220 666f 6e74 2d73 697a eeSans\" font-siz\n-00014ac0: 653d 2231 302e 3030 223e 6d6f 6475 6c61 e=\"10.00\">modula\n-00014ad0: 7273 696d 756c 6174 6f72 3c2f 7465 7874 rsimulator</text\n-00014ae0: 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e >.</a>.</g>.</g>\n-00014af0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00014b00: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-00014b10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00014b20: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n-00014b30: 7273 696d 756c 6174 6f72 202d 2d3e 0a3c rsimulator -->.<\n-00014b40: 6720 6964 3d22 6564 6765 3133 3922 2063 g id=\"edge139\" c\n-00014b50: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-00014b60: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00014b70: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00014b80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00014b90: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n-00014ba0: 696d 756c 6174 6f72 3c2f 7469 746c 653e imulator\n-00014bb0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-00014c80: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n-00014ca0: 3c67 2069 643d 226e 6f64 6533 3722 2063 .module_src_g\n-00014cd0: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd..\n-00014d90: 0a3c 7465 7874 2074 6578 742d 616e 6368 .imd...<\n-00014e00: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-00014e70: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00014e80: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00014e90: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n-00014ea0: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d...<\n-00014ff0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00015060: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00015070: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-00015080: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00015090: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-000150a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_grom\n-00015240: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00015250: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00015260: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib....<\n-000153f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00015400: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00015410: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00015420: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n-00015430: 2d3e 0a3c 6720 6964 3d22 6564 6765 3132 ->.\n-00015450: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00015460: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00015470: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00015480: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-00015490: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......\n-00015620: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00015630: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-00015640: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00015650: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00015660: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......modul\n-00015810: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00015820: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-00015830: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00015840: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility</tit\n-00015850: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00015860: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00015870: 3832 6663 6322 2064 3d22 4d38 3436 2e30 82fcc\" d=\"M846.0\n-00015880: 382c 2d35 3337 2e33 3643 3931 322e 3931 8,-537.36C912.91\n-00015890: 2c2d 3534 372e 3135 2031 3037 372e 3432 ,-547.15 1077.42\n-000158a0: 2c2d 3537 322e 3633 2031 3136 302e 3038 ,-572.63 1160.08\n-000158b0: 2c2d 3538 352e 3932 222f 3e0a 3c70 6f6c ,-585.92\"/>.<pol\n-000158c0: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n-000158d0: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n-000158e0: 6663 6322 2070 6f69 6e74 733d 2231 3135 fcc\" points=\"115\n-000158f0: 392e 3535 2c2d 3538 392e 3338 2031 3136 9.55,-589.38 116\n-00015900: 392e 3938 2c2d 3538 372e 3532 2031 3136 9.98,-587.52 116\n-00015910: 302e 3637 2c2d 3538 322e 3437 2031 3135 0.67,-582.47 115\n-00015920: 392e 3535 2c2d 3538 392e 3338 222f 3e0a 9.55,-589.38\"/>.\n-00015930: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00015940: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00015950: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00015960: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00015970: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n-00015980: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00015990: 3133 3522 2063 6c61 7373 3d22 6564 6765 135\" class=\"edge\n-000159a0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-000159b0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-000159c0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-000159d0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-000159e0: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n-000159f0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 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392c 2d33 3933 2e32 3220 3230 2079,-393.22 20\n-00015c80: 3834 2e39 362c 2d34 3438 2e38 3720 3230 84.96,-448.87 20\n-00015c90: 3833 2e35 352c 2d34 3633 2e30 3420 3230 83.55,-463.04 20\n-00015ca0: 3836 2c2d 3531 382e 3936 2032 3038 372e 86,-518.96 2087.\n-00015cb0: 3734 2c2d 3535 382e 3832 2032 3038 382e 74,-558.82 2088.\n-00015cc0: 3332 2c2d 3536 382e 3831 2032 3038 382c 32,-568.81 2088,\n-00015cd0: 2d36 3038 2e37 2032 3038 372e 3738 2c2d -608.7 2087.78,-\n-00015ce0: 3633 362e 3635 2032 3038 382e 3131 2c2d 636.65 2088.11,-\n-00015cf0: 3634 332e 3635 2032 3038 372c 2d36 3731 643.65 2087,-671\n-00015d00: 2e35 3720 3230 3835 2e38 392c 2d36 3939 .57 2085.89,-699\n-00015d10: 2e35 3520 3230 3835 2e34 392c 2d37 3036 .55 2085.49,-706\n-00015d20: 2e35 3520 3230 3833 2c2d 3733 342e 3434 .55 2083,-734.44\n-00015d30: 2032 3037 362e 3038 2c2d 3831 322e 3035 2076.08,-812.05\n-00015d40: 2032 3036 332c 2d38 3330 2e37 2032 3036 2063,-830.7 206\n-00015d50: 332c 2d39 3038 2e36 3220 3230 3633 2c2d 3,-908.62 2063,-\n-00015d60: 3937 332e 3439 2032 3036 332c 2d39 3733 973.49 2063,-973\n-00015d70: 2e34 3920 3230 3633 2c2d 3937 332e 3439 .49 2063,-973.49\n-00015d80: 2032 3036 332c 2d31 3032 312e 3139 2032 2063,-1021.19 2\n-00015d90: 3031 372e 342c 2d31 3036 302e 3635 2031 017.4,-1060.65 1\n-00015da0: 3938 372e 3438 2c2d 3130 3831 2e34 3122 987.48,-1081.41\"\n-00015db0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00015dc0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00015dd0: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-00015de0: 7473 3d22 3139 3835 2e34 392c 2d31 3037 ts=\"1985.49,-107\n-00015df0: 382e 3533 2031 3937 392e 3133 2c2d 3130 8.53 1979.13,-10\n-00015e00: 3837 2031 3938 392e 3339 2c2d 3130 3834 87 1989.39,-1084\n-00015e10: 2e33 3520 3139 3835 2e34 392c 2d31 3037 .35 1985.49,-107\n-00015e20: 382e 3533 222f 3e0a 3c2f 673e 0a3c 212d 8.53\"/>.</g>.<!-\n-00015e30: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00015e40: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00015e50: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-00015e60: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-00015e70: 6e78 6d20 2d2d 3e0a 3c67 2069 643d 2265 nxm -->.<g id=\"e\n-00015e80: 6467 6531 3533 2220 636c 6173 733d 2265 dge153\" class=\"e\n-00015e90: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00015ea0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00015eb0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-00015ec0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00015ed0: 5f67 726f 6d61 6373 5f6e 626e 786d 3c2f _gromacs_nbnxm</\n-00015ee0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00015ef0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00015f00: 2272 6564 2220 643d 224d 3536 332e 3738 \"red\" d=\"M563.78\n-00015f10: 2c2d 3135 372e 3736 4335 3139 2e30 322c ,-157.76C519.02,\n-00015f20: 2d31 3631 2e35 3320 3435 332e 3633 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2d38 3730 2e35 3920 3333 302e 3734 2c2d -870.59 330.74,-\n-00016020: 3838 302e 3631 2033 3338 2e32 322c 2d38 880.61 338.22,-8\n-00016030: 3838 2e38 3122 2f3e 0a3c 706f 6c79 676f 88.81\"/>.<polygo\n-00016040: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n-00016050: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n-00016060: 3d22 3333 352e 3832 2c2d 3839 312e 3336 =\"335.82,-891.36\n-00016070: 2033 3435 2e31 372c 2d38 3936 2e33 3420 345.17,-896.34 \n-00016080: 3334 302e 3937 2c2d 3838 362e 3632 2033 340.97,-886.62 3\n-00016090: 3335 2e38 322c 2d38 3931 2e33 3622 2f3e 35.82,-891.36\"/>\n-000160a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-000160b0: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-000160c0: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n-000160d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000160e0: 726f 6d61 6373 5f68 6172 6477 6172 6520 romacs_hardware \n-000160f0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00016100: 3531 2220 636c 6173 733d 2265 6467 6522 51\" class=\"edge\"\n-00016110: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00016120: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n-00016130: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-00016140: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00016150: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware</t\n-00016160: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00016170: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00016180: 7265 6422 2064 3d22 4d35 3732 2e39 332c red\" d=\"M572.93,\n-00016190: 2d31 3437 2e31 3943 3530 352e 3135 2c2d -147.19C505.15,-\n-000161a0: 3133 352e 3637 2033 3730 2e34 322c 2d31 135.67 370.42,-1\n-000161b0: 3132 2e37 3620 3330 302e 3437 2c2d 3130 12.76 300.47,-10\n-000161c0: 302e 3837 222f 3e0a 3c70 6f6c 7967 6f6e 0.87\"/>.<polygon\n-000161d0: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-000161e0: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-000161f0: 2233 3030 2e36 372c 2d39 372e 3335 2032 \"300.67,-97.35 2\n-00016200: 3930 2e32 332c 2d39 392e 3132 2032 3939 90.23,-99.12 299\n-00016210: 2e35 2c2d 3130 342e 3235 2033 3030 2e36 .5,-104.25 300.6\n-00016220: 372c 2d39 372e 3335 222f 3e0a 3c2f 673e 7,-97.35\"/>.</g>\n-00016230: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00016240: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00016250: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-00016260: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00016270: 735f 6d64 7479 7065 7320 2d2d 3e0a 3c67 s_mdtypes -->.<g\n-00016280: 2069 643d 2265 6467 6531 3438 2220 636c id=\"edge148\" cl\n-00016290: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-000162a0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-000162b0: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n-000162c0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-000162d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000162e0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-000162f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00016300: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00016310: 224d 3636 312e 3637 2c2d 3136 302e 3037 \"M661.67,-160.07\n-00016320: 4338 3732 2e31 372c 2d31 3737 2e33 3820 C872.17,-177.38 \n-00016330: 3137 3038 2e37 382c 2d32 3437 2e33 3420 1708.78,-247.34 \n-00016340: 3137 3237 2c2d 3236 372e 3438 2031 3737 1727,-267.48 177\n-00016350: 382e 3439 2c2d 3332 342e 3338 2031 3731 8.49,-324.38 171\n-00016360: 332e 3837 2c2d 3534 332e 3133 2031 3637 3.87,-543.13 167\n-00016370: 342c 2d36 3038 2e37 2031 3636 342e 3339 4,-608.7 1664.39\n-00016380: 2c2d 3632 342e 3520 3135 3830 2e38 392c ,-624.5 1580.89,\n-00016390: 2d37 3234 2e39 3920 3135 3635 2c2d 3733 -724.99 1565,-73\n-000163a0: 342e 3434 2031 3530 302e 3835 2c2d 3737 4.44 1500.85,-77\n-000163b0: 322e 3537 2031 3436 382e 322c 2d37 3338 2.57 1468.2,-738\n-000163c0: 2031 3430 312c 2d37 3730 2e34 3420 3133 1401,-770.44 13\n-000163d0: 3833 2e39 372c 2d37 3738 2e36 3620 3133 83.97,-778.66 13\n-000163e0: 3832 2e39 342c 2d37 3835 2e37 3120 3133 82.94,-785.71 13\n-000163f0: 3638 2c2d 3739 372e 3331 2031 3239 332e 68,-797.31 1293.\n-00016400: 3736 2c2d 3835 342e 3934 2031 3237 372e 76,-854.94 1277.\n-00016410: 3139 2c2d 3837 322e 3435 2031 3139 382c 19,-872.45 1198,\n-00016420: 2d39 3233 2e30 3520 3131 3438 2e39 312c -923.05 1148.91,\n-00016430: 2d39 3534 2e34 3120 3131 3337 2e36 352c -954.41 1137.65,\n-00016440: 2d39 3635 2e37 3620 3130 3833 2c2d 3938 -965.76 1083,-98\n-00016450: 352e 3932 2031 3032 302e 3638 2c2d 3130 5.92 1020.68,-10\n-00016460: 3038 2e39 3220 3934 342e 3636 2c2d 3130 08.92 944.66,-10\n-00016470: 3232 2e32 3120 3839 372e 3238 2c2d 3130 22.21 897.28,-10\n-00016480: 3238 2e38 3722 2f3e 0a3c 706f 6c79 676f 28.87\"/>.....mo\n-00016570: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00016580: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n-00016590: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000165a0: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n-000165b0: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils..<\n-00016640: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-00016650: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-00016660: 706f 696e 7473 3d22 3431 382e 3139 2c2d points=\"418.19,-\n-00016670: 3434 2e35 3820 3432 362e 3732 2c2d 3338 44.58 426.72,-38\n-00016680: 2e33 2034 3136 2e31 332c 2d33 372e 3839 .3 416.13,-37.89\n-00016690: 2034 3138 2e31 392c 2d34 342e 3538 222f 418.19,-44.58\"/\n-000166a0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >...\n-000168a0: 3c67 2069 643d 2265 6467 6531 3532 2220 .module_src_\n-000168d0: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-000168e0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-000168f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00016900: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-00016910: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00016920: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00016930: 2220 643d 224d 3635 382e 3831 2c2d 3136 \" d=\"M658.81,-16\n-00016940: 312e 3634 4338 3232 2e31 382c 2d31 3832 1.64C822.18,-182\n-00016950: 2e34 3820 3133 3736 2e32 332c 2d32 3536 .48 1376.23,-256\n-00016960: 2e33 3620 3133 3931 2c2d 3236 372e 3438 .36 1391,-267.48\n-00016970: 2031 3430 372e 3733 2c2d 3238 302e 3038 1407.73,-280.08\n-00016980: 2031 3431 362e 3434 2c2d 3330 322e 3820 1416.44,-302.8 \n-00016990: 3134 3139 2e31 362c 2d33 3230 2e30 3122 1419.16,-320.01\"\n-000169a0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....mod\n-00016a90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00016aa0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-00016ab0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00016ac0: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n-00016ad0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00016ae0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00016af0: 3d22 2362 6662 6662 6622 2064 3d22 4d35 =\"#bfbfbf\" d=\"M5\n-00016b00: 3638 2e30 332c 2d31 3630 2e39 3843 3531 68.03,-160.98C51\n-00016b10: 352e 3831 2c2d 3136 372e 3520 3433 352e 5.81,-167.5 435.\n-00016b20: 3432 2c2d 3138 312e 3132 2034 3137 2c2d 42,-181.12 417,-\n-00016b30: 3230 342e 3631 2033 3537 2e37 372c 2d32 204.61 357.77,-2\n-00016b40: 3830 2e31 3620 3431 342e 3535 2c2d 3332 80.16 414.55,-32\n-00016b50: 352e 3639 2034 3332 2c2d 3432 302e 3039 5.69 432,-420.09\n-00016b60: 2034 3536 2e30 352c 2d35 3530 2e32 3120 456.05,-550.21 \n-00016b70: 3439 312e 3739 2c2d 3636 372e 3335 2035 491.79,-667.35 5\n-00016b80: 3239 2c2d 3733 342e 3434 2035 3436 2e31 29,-734.44 546.1\n-00016b90: 382c 2d37 3635 2e34 3220 3534 392e 312c 8,-765.42 549.1,\n-00016ba0: 2d37 3736 2e38 3220 3537 382c 2d37 3937 -776.82 578,-797\n-00016bb0: 2e33 3120 3630 392e 3631 2c2d 3831 392e .31 609.61,-819.\n-00016bc0: 3732 2036 3532 2e33 362c 2d38 3332 2e33 72 652.36,-832.3\n-00016bd0: 3620 3638 332e 3035 2c2d 3833 392e 3036 6 683.05,-839.06\n-00016be0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-00016bf0: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n-00016c00: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n-00016c10: 6e74 733d 2236 3832 2e34 362c 2d38 3432 nts=\"682.46,-842\n-00016c20: 2e35 3120 3639 322e 3937 2c2d 3834 312e .51 692.97,-841.\n-00016c30: 3131 2036 3833 2e38 382c 2d38 3335 2e36 11 683.88,-835.6\n-00016c40: 3620 3638 322e 3436 2c2d 3834 322e 3531 6 682.46,-842.51\n-00016c50: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-00016c60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00016c70: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n-00016c80: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00016c90: 635f 6772 6f6d 6163 735f 6d64 7275 6e75 c_gromacs_mdrunu\n-00016ca0: 7469 6c69 7479 202d 2d3e 0a3c 6720 6964 tility -->.<g id\n-00016cb0: 3d22 6564 6765 3134 3722 2063 6c61 7373 =\"edge147\" class\n-00016cc0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00016cd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00016ce0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-00016cf0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00016d00: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00016d10: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n-00016d20: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n-00016f60: 3c67 2069 643d 2265 6467 6531 3534 2220 .module_src_\n-00016f90: 6772 6f6d 6163 735f 6d69 6d69 6326 2334 gromacs_mimic\n-00016fa0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00016fb0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib..\n-00017070: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gro\n-00017160: 6d61 6373 5f66 6674 2623 3435 3b26 6774 macs_fft->\n-00017170: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00017180: 6163 735f 6861 7264 7761 7265 3c2f 7469 acs_hardware...<\n-000172c0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n-00017330: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017340: 5f66 6674 2623 3435 3b26 6774 3b6d 6f64 _fft->mod\n-00017350: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00017360: 6770 755f 7574 696c 733c 2f74 6974 6c65 gpu_utils</title\n-00017370: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00017380: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00017390: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-000173a0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-000173b0: 3139 332e 3132 2c2d 3839 362e 3143 3138 193.12,-896.1C18\n-000173c0: 352e 3435 2c2d 3834 342e 3037 2031 3537 5.45,-844.07 157\n-000173d0: 2c2d 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polygon fill=\"#2\n-000174c0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-000174d0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000174e0: 3436 332e 3333 2c2d 3532 2e36 2034 3539 463.33,-52.6 459\n-000174f0: 2e30 322c 2d34 322e 3932 2034 3536 2e33 .02,-42.92 456.3\n-00017500: 362c 2d35 332e 3137 2034 3633 2e33 332c 6,-53.17 463.33,\n-00017510: 2d35 322e 3622 2f3e 0a3c 2f67 3e0a 3c21 -52.6\"/>.</g>.<!\n-00017520: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00017530: 6f6d 6163 735f 6770 755f 7574 696c 7326 omacs_gpu_utils&\n-00017540: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00017550: 7263 5f67 726f 6d61 6373 5f6d 6174 6820 rc_gromacs_math \n-00017560: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00017570: 3630 2220 636c 6173 733d 2265 6467 6522 60\" class=\"edge\"\n-00017580: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00017590: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-000175a0: 7574 696c 7326 2334 353b 2667 743b 6d6f utils->mo\n-000175b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000175c0: 5f6d 6174 683c 2f74 6974 6c65 3e0a 3c70 _math..\n-000176a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n-00017760: 3c67 2069 643d 2265 6467 6531 3539 2220 .module_src_\n-00017790: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-000177a0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000177b0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-000177c0: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm.....\n-00017b40: 3c67 2069 643d 2265 6467 6531 3538 2220 .module_src_\n-00017b70: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-00017b80: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00017b90: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-00017ba0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes..\n-00017d30: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n-00017d80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017d90: 5f75 7469 6c69 7479 3c2f 7469 746c 653e _utility\n-00017da0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3338 ...utility...\n-00017ed0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n-00017f40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00017f50: 735f 6770 755f 7574 696c 7326 2334 353b s_gpu_utils-\n-00017f60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00017f70: 726f 6d61 6373 5f75 7469 6c69 7479 3c2f romacs_utility</\n-00017f80: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00017f90: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00017fa0: 2223 3263 6363 3238 2220 7374 726f 6b65 \"#2ccc28\" stroke\n-00017fb0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n-00017fc0: 2064 3d22 4d34 3936 2e31 382c 2d33 312e d=\"M496.18,-31.\n-00017fd0: 3537 4336 3832 2e33 362c 2d33 372e 3520 57C682.36,-37.5 \n-00017fe0: 3134 3730 2e38 362c 2d36 372e 3620 3135 1470.86,-67.6 15\n-00017ff0: 3438 2c2d 3134 312e 3734 2031 3539 372e 48,-141.74 1597.\n-00018000: 3231 2c2d 3138 392e 3033 2031 3536 362e 21,-189.03 1566.\n-00018010: 3038 2c2d 3238 312e 3231 2031 3534 342e 08,-281.21 1544.\n-00018020: 3537 2c2d 3332 322e 3234 222f 3e0a 3c70 57,-322.24\"/>.<p\n-00018030: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3263 olygon fill=\"#2c\n-00018040: 6363 3238 2220 7374 726f 6b65 3d22 2332 cc28\" stroke=\"#2\n-00018050: 6363 6332 3822 2070 6f69 6e74 733d 2231 ccc28\" points=\"1\n-00018060: 3534 312e 3435 2c2d 3332 302e 3633 2031 541.45,-320.63 1\n-00018070: 3533 392e 3632 2c2d 3333 312e 3037 2031 539.62,-331.07 1\n-00018080: 3534 372e 3536 2c2d 3332 342e 3035 2031 547.56,-324.05 1\n-00018090: 3534 312e 3435 2c2d 3332 302e 3633 222f 541.45,-320.63\"/\n-000180a0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-000180b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-000180c0: 6d78 7072 6570 726f 6365 7373 2623 3435 mxpreprocess-\n-000180d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000180e0: 6772 6f6d 6163 735f 7261 6e64 6f6d 202d gromacs_random -\n-000180f0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3136 ->.<g id=\"edge16\n-00018100: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n-00018110: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-00018120: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n-00018130: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n-00018140: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00018150: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n-00018160: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00018170: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-00018180: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-00018190: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n-000181a0: 3136 322e 332c 2d31 3135 382e 3531 4331 162.3,-1158.51C1\n-000181b0: 3038 302e 3032 2c2d 3131 3535 2e31 3220 080.02,-1155.12 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preprocess-&\n-00018390: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000183a0: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm</tit\n-000183b0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000183c0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-000183d0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-000183e0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-000183f0: 224d 3131 3631 2e34 372c 2d31 3135 392e \"M1161.47,-1159.\n-00018400: 3935 4331 3036 342e 3837 2c2d 3131 3538 95C1064.87,-1158\n-00018410: 2e35 3220 3836 362e 3534 2c2d 3131 3530 .52 866.54,-1150\n-00018420: 2e35 3920 3730 342c 2d31 3131 312e 3636 .59 704,-1111.66\n-00018430: 2035 3536 2e32 2c2d 3130 3736 2e32 3620 556.2,-1076.26 \n-00018440: 3439 352e 3939 2c2d 3130 3930 2e38 2033 495.99,-1090.8 3\n-00018450: 3836 2c2d 3938 352e 3932 2033 3731 2e31 86,-985.92 371.1\n-00018460: 2c2d 3937 312e 3731 2033 3632 2e32 322c ,-971.71 362.22,\n-00018470: 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6467 6522 78\" class=\"edge\"\n-00018560: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00018570: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00018580: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00018590: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000185a0: 6d61 6373 5f67 6d78 616e 613c 2f74 6974 macs_gmxana</tit\n-000185b0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000185c0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-000185d0: 6662 6662 6622 2064 3d22 4d31 3236 312e fbfbf\" d=\"M1261.\n-000185e0: 3731 2c2d 3131 3531 2e36 3343 3133 3139 71,-1151.63C1319\n-000185f0: 2e33 312c 2d31 3133 392e 3935 2031 3432 .31,-1139.95 142\n-00018600: 322e 3531 2c2d 3131 3139 2e30 3120 3134 2.51,-1119.01 14\n-00018610: 3739 2e34 372c 2d31 3130 372e 3435 222f 79.47,-1107.45\"/\n-00018620: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00018630: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" 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6c64 rc_gromacs_ewald\n-00018ac0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00018ad0: 3137 3422 2063 6c61 7373 3d22 6564 6765 174\" class=\"edge\n-00018ae0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00018af0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00018b00: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-00018b10: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00018b20: 6f6d 6163 735f 6577 616c 643c 2f74 6974 omacs_ewald</tit\n-00018b30: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00018b40: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00018b50: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00018b60: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-00018b70: 224d 3131 3632 2e34 322c 2d31 3135 372e \"M1162.42,-1157.\n-00018b80: 3938 4331 3033 382e 3639 2c2d 3131 3532 98C1038.69,-1152\n-00018b90: 2e39 3520 3735 352e 3835 2c2d 3131 3338 .95 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0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00018c90: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n-00018ca0: 726f 6365 7373 2623 3435 3b26 6774 3b6d rocess->m\n-00018cb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00018cc0: 735f 6f70 7469 6f6e 7320 2d2d 3e0a 3c67 s_options -->.<g\n-00018cd0: 2069 643d 2265 6467 6531 3732 2220 636c id=\"edge172\" cl\n-00018ce0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00018cf0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00018d00: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00018d10: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00018d20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n-00018d30: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n-00018d40: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00018d50: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00018d60: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" 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5f67 le_src_gromacs_g\n-00019f70: 6d78 7072 6570 726f 6365 7373 2623 3435 mxpreprocess-\n-00019f80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00019f90: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n-00019fa0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00019fb0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00019fc0: 2223 6266 6266 6266 2220 643d 224d 3132 \"#bfbfbf\" d=\"M12\n-00019fd0: 3735 2e31 342c 2d31 3135 362e 3431 4331 75.14,-1156.41C1\n-00019fe0: 3335 392c 2d31 3135 302e 3132 2031 3531 359,-1150.12 151\n-00019ff0: 342e 3132 2c2d 3131 3335 2e36 3320 3135 4.12,-1135.63 15\n-0001a000: 3634 2c2d 3131 3131 2e36 3620 3136 3734 64,-1111.66 1674\n-0001a010: 2e31 322c 2d31 3035 382e 3734 2031 3731 .12,-1058.74 171\n-0001a020: 352e 3539 2c2d 3130 3335 2e32 3320 3137 5.59,-1035.23 17\n-0001a030: 3634 2c2d 3932 332e 3035 2031 3738 362e 64,-923.05 1786.\n-0001a040: 3139 2c2d 3837 312e 3633 2031 3736 332e 19,-871.63 1763.\n-0001a050: 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7373 cs_gmxpreprocess\n-0001a3f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001a400: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-0001a410: 6965 645f 666f 7263 6573 5f61 7768 202d ied_forces_awh -\n-0001a420: 2d3e 0a3c 6720 6964 3d22 6564 6765 3136 ->.<g id=\"edge16\n-0001a430: 3922 2063 6c61 7373 3d22 6564 6765 223e 9\" class=\"edge\">\n-0001a440: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0001a450: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n-0001a460: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n-0001a470: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001a480: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-0001a490: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n-0001a4a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001a4b0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001a4c0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001a4d0: 6179 3d22 352c 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7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-0001a840: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n-0001a850: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n-0001a860: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_grom\n-0001aa10: 6163 735f 746f 706f 6c6f 6779 3c2f 7469 acs_topology..topology....mod\n-0001ad30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ad40: 746f 706f 6c6f 6779 2623 3435 3b26 6774 topology->\n-0001ad50: 3b6d 6f64 756c 655f 7372 635f 7465 7374 ;module_src_test\n-0001ad60: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils..<\n-0001ae30: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001ae40: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001ae50: 706f 696e 7473 3d22 3232 3439 2e37 332c points=\"2249.73,\n-0001ae60: 2d38 3730 2e39 3520 3232 3530 2e34 332c -870.95 2250.43,\n-0001ae70: 2d38 3630 2e33 3720 3232 3433 2e32 392c -860.37 2243.29,\n-0001ae80: 2d38 3638 2e32 2032 3234 392e 3733 2c2d -868.2 2249.73,-\n-0001ae90: 3837 302e 3935 222f 3e0a 3c2f 673e 0a3c 870.95\"/>..<\n-0001aea0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001aeb0: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001aec0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001aed0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001aee0: 6373 5f70 756c 6c69 6e67 202d 2d3e 0a3c cs_pulling -->.<\n-0001aef0: 6720 6964 3d22 6564 6765 3138 3622 2063 g id=\"edge186\" c\n-0001af00: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001af20: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001af30: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001af40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001af50: 6373 5f70 756c 6c69 6e67 3c2f 7469 746c cs_pulling......module_src_gro\n-0001b100: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-0001b110: 6c61 746f 7226 2334 353b 2667 743b 6d6f 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312e 3633 222f 3e0a 3c2f 673e 0a3c 212d 1.63\"/>.</g>.<!-\n-0001b670: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0001b680: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-0001b690: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n-0001b6a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b6b0: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->.<g \n-0001b6c0: 6964 3d22 6564 6765 3138 3522 2063 6c61 id=\"edge185\" cla\n-0001b6d0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0001b6e0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0001b6f0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-0001b700: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n-0001b710: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b720: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-0001b730: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gr\n-0001b8e0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001b8f0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001b900: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001b910: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n-0001b920: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n-0001ba70: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n-0001ba80: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n-0001ba90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001baa0: 635f 6772 6f6d 6163 735f 6577 616c 643c c_gromacs_ewald<\n-0001bab0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001bac0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001bad0: 3d22 7265 6422 2064 3d22 4d36 3530 2e35 =\"red\" d=\"M650.5\n-0001bae0: 382c 2d34 3832 2e33 3443 3630 382c 2d35 8,-482.34C608,-5\n-0001baf0: 3036 2e32 3420 3531 362e 3639 2c2d 3536 06.24 516.69,-56\n-0001bb00: 342e 3933 2034 3833 2c2d 3634 342e 3720 4.93 483,-644.7 \n-0001bb10: 3433 372e 3537 2c2d 3735 322e 3237 2034 437.57,-752.27 4\n-0001bb20: 3237 2e30 392c 2d38 3934 2e31 3920 3432 27.09,-894.19 42\n-0001bb30: 342e 372c 2d39 3438 2e37 3622 2f3e 0a3c 4.7,-948.76\"/>.<\n-0001bb40: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001bb50: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001bb60: 706f 696e 7473 3d22 3432 312e 322c 2d39 points=\"421.2,-9\n-0001bb70: 3438 2e36 3320 3432 342e 3331 2c2d 3935 48.63 424.31,-95\n-0001bb80: 382e 3736 2034 3238 2e32 2c2d 3934 382e 8.76 428.2,-948.\n-0001bb90: 3920 3432 312e 322c 2d39 3438 2e36 3322 9 421.2,-948.63\"\n-0001bba0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0001bbb0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001bbc0: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-0001bbd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001bbe0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001bbf0: 6e20 2d2d 3e0a 3c67 2069 643d 2265 6467 n -->.<g id=\"edg\n-0001bc00: 6531 3839 2220 636c 6173 733d 2265 6467 e189\" class=\"edg\n-0001bc10: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-0001bc20: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n-0001bc30: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n-0001bc40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001bc50: 635f 6772 6f6d 6163 735f 6d64 7275 6e3c c_gromacs_mdrun<\n-0001bc60: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001bc70: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001bc80: 3d22 7265 6422 2064 3d22 4d37 3033 2e39 =\"red\" d=\"M703.9\n-0001bc90: 342c 2d34 3831 2e33 3643 3732 392e 3434 4,-481.36C729.44\n-0001bca0: 2c2d 3439 312e 3420 3736 352e 3037 2c2d ,-491.4 765.07,-\n-0001bcb0: 3530 362e 3420 3738 392e 3537 2c2d 3531 506.4 789.57,-51\n-0001bcc0: 372e 3335 222f 3e0a 3c70 6f6c 7967 6f6e 7.35\"/>.<polygon\n-0001bcd0: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-0001bce0: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-0001bcf0: 2237 3838 2e31 332c 2d35 3230 2e35 3420 \"788.13,-520.54 \n-0001bd00: 3739 382e 3638 2c2d 3532 312e 3438 2037 798.68,-521.48 7\n-0001bd10: 3931 2e30 322c 2d35 3134 2e31 3720 3738 91.02,-514.17 78\n-0001bd20: 382e 3133 2c2d 3532 302e 3534 222f 3e0a 8.13,-520.54\"/>.\n-0001bd30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0001bd40: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n-0001bd50: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n-0001bd60: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001bd70: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-0001bd80: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->.<g id\n-0001bd90: 3d22 6564 6765 3139 3222 2063 6c61 7373 =\"edge192\" class\n-0001bda0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0001bdb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001bdc0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n-0001bdd0: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n-0001bde0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-0001bdf0: 6973 7465 645f 666f 7263 6573 3c2f 7469 isted_forces</ti\n-0001be00: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001be10: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001be20: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0001be30: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001be40: 3d22 4d36 3637 2e35 362c 2d34 3536 2e31 =\"M667.56,-456.1\n-0001be50: 3243 3635 382e 3931 2c2d 3433 352e 3836 2C658.91,-435.86\n-0001be60: 2036 3432 2e32 2c2d 3339 342e 3220 3633 642.2,-394.2 63\n-0001be70: 342c 2d33 3537 2e32 3220 3631 392e 3937 4,-357.22 619.97\n-0001be80: 2c2d 3239 332e 3931 2036 3135 2e37 372c ,-293.91 615.77,\n-0001be90: 2d32 3137 2e31 3920 3631 342e 3532 2c2d -217.19 614.52,-\n-0001bea0: 3137 392e 3435 222f 3e0a 3c70 6f6c 7967 179.45\"/>.<polyg\n-0001beb0: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n-0001bec0: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n-0001bed0: 6322 2070 6f69 6e74 733d 2236 3138 2e30 c\" points=\"618.0\n-0001bee0: 312c 2d31 3738 2e39 3420 3631 342e 3232 1,-178.94 614.22\n-0001bef0: 2c2d 3136 392e 3034 2036 3131 2e30 312c ,-169.04 611.01,\n-0001bf00: 2d31 3739 2e31 3420 3631 382e 3031 2c2d -179.14 618.01,-\n-0001bf10: 3137 382e 3934 222f 3e0a 3c2f 673e 0a3c 178.94\"/>.</g>.<\n-0001bf20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001bf30: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001bf40: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+00005ed0: 5f74 6173 6b61 7373 6967 6e6d 656e 7420 _taskassignment \n+00005ee0: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6532 -->.<g id=\"node2\n+00005ef0: 3222 2063 6c61 7373 3d22 6e6f 6465 223e 2\" class=\"node\">\n+00005f00: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00005f10: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+00005f20: 7373 6967 6e6d 656e 743c 2f74 6974 6c65 ssignment</title\n+00005f30: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6532 >.<g id=\"a_node2\n+00005f40: 3222 3e3c 6120 786c 696e 6b3a 6872 6566 2\"><a xlink:href\n+00005f50: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+00005f60: 5f74 6173 6b61 7373 6967 6e6d 656e 742e _taskassignment.\n+00005f70: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+00005f80: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+00005f90: 3d22 7461 736b 6173 7369 676e 6d65 6e74 =\"taskassignment\n+00005fa0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+00005fb0: 3d22 2365 3563 6366 6622 2073 7472 6f6b =\"#e5ccff\" strok\n+00005fc0: 653d 2262 6c61 636b 2220 6378 3d22 3138 e=\"black\" cx=\"18\n+00005fd0: 3633 2220 6379 3d22 2d33 3433 2e37 3922 63\" cy=\"-343.79\"\n+00005fe0: 2072 783d 2236 302e 3632 2220 7279 3d22 rx=\"60.62\" ry=\"\n+00005ff0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+00006000: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+00006010: 6c65 2220 783d 2231 3836 3322 2079 3d22 le\" x=\"1863\" y=\"\n+00006020: 2d33 3431 2e32 3922 2066 6f6e 742d 6661 -341.29\" font-fa\n+00006030: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n+00006040: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n+00006050: 223e 7461 736b 6173 7369 676e 6d65 6e74 \">taskassignment\n+00006060: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 </text>.</a>.</g\n+00006070: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00006080: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00006090: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+000060a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000060b0: 7461 736b 6173 7369 676e 6d65 6e74 202d taskassignment -\n+000060c0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3336 ->.<g id=\"edge36\n+000060d0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+000060e0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+000060f0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+00006100: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00006110: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+00006120: 7373 6967 6e6d 656e 743c 2f74 6974 6c65 ssignment</title\n+00006130: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00006140: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n+00006150: 2064 3d22 4d31 3630 322e 3234 2c2d 3435 d=\"M1602.24,-45\n+00006160: 382e 3131 4331 3632 382e 3234 2c2d 3434 8.11C1628.24,-44\n+00006170: 322e 3638 2031 3637 392e 332c 2d34 3133 2.68 1679.3,-413\n+00006180: 2e33 3920 3137 3235 2c2d 3339 332e 3232 .39 1725,-393.22\n+00006190: 2031 3735 352e 3933 2c2d 3337 392e 3537 1755.93,-379.57\n+000061a0: 2031 3739 322e 3032 2c2d 3336 372e 3032 1792.02,-367.02\n+000061b0: 2031 3831 392e 3533 2c2d 3335 382e 3131 1819.53,-358.11\n+000061c0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+000061d0: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" stroke=\"\n+000061e0: 7265 6422 2070 6f69 6e74 733d 2231 3832 red\" points=\"182\n+000061f0: 302e 382c 2d33 3631 2e33 3820 3138 3239 0.8,-361.38 1829\n+00006200: 2e32 352c 2d33 3535 2031 3831 382e 3636 .25,-355 1818.66\n+00006210: 2c2d 3335 342e 3732 2031 3832 302e 382c ,-354.72 1820.8,\n+00006220: 2d33 3631 2e33 3822 2f3e 0a3c 2f67 3e0a -361.38\"/>.</g>.\n+00006230: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00006240: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+00006250: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->.<g id\n+00006260: 3d22 6e6f 6465 3233 2220 636c 6173 733d =\"node23\" class=\n+00006270: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n+00006280: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00006290: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+000062a0: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..applied_fo\n+00006360: 7263 6573 3c2f 7465 7874 3e0a 3c2f 673e rces.\n+00006370: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n+000063f0: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+00006400: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00006410: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00006420: 6365 733c 2f74 6974 6c65 3e0a 3c70 6174 ces....\n+00006580: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+000065d0: 5f73 7263 5f67 726f 6d61 6373 5f72 6573 _src_gromacs_res\n+000065e0: 7472 6169 6e74 3c2f 7469 746c 653e 0a3c traint.<\n+000065f0: 6720 6964 3d22 615f 6e6f 6465 3235 223e g id=\"a_node25\">\n+00006600: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..restraint......mod\n+00006790: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000067a0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+000067b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000067c0: 5f72 6573 7472 6169 6e74 3c2f 7469 746c _restraint</titl\n+000067d0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000067e0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+000067f0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00006800: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00006810: 4d31 3535 342e 3838 2c2d 3436 362e 3135 M1554.88,-466.15\n+00006820: 4331 3438 312e 3932 2c2d 3436 302e 3232 C1481.92,-460.22\n+00006830: 2031 3239 302c 2d34 3433 2e35 3120 3131 1290,-443.51 11\n+00006840: 3331 2c2d 3432 302e 3039 2031 3132 322e 31,-420.09 1122.\n+00006850: 3838 2c2d 3431 382e 3839 2031 3131 342e 88,-418.89 1114.\n+00006860: 3234 2c2d 3431 372e 3432 2031 3130 352e 24,-417.42 1105.\n+00006870: 3937 2c2d 3431 352e 3922 2f3e 0a3c 706f 97,-415.9\"/>.<po\n+00006880: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n+00006890: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n+000068a0: 3266 6363 2220 706f 696e 7473 3d22 3131 2fcc\" points=\"11\n+000068b0: 3036 2e36 312c 2d34 3132 2e34 3620 3130 06.61,-412.46 10\n+000068c0: 3936 2e31 342c 2d34 3134 2e30 3520 3131 96.14,-414.05 11\n+000068d0: 3035 2e33 322c 2d34 3139 2e33 3420 3131 05.32,-419.34 11\n+000068e0: 3036 2e36 312c 2d34 3132 2e34 3622 2f3e 06.61,-412.46\"/>\n+000068f0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00006900: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n+00006910: 7365 6e74 6961 6c64 796e 616d 6963 7320 sentialdynamics \n+00006920: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6532 -->.<g id=\"node2\n+00006930: 3722 2063 6c61 7373 3d22 6e6f 6465 223e 7\" class=\"node\">\n+00006940: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00006950: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+00006960: 7469 616c 6479 6e61 6d69 6373 3c2f 7469 tialdynamics</ti\n+00006970: 746c 653e 0a3c 656c 6c69 7073 6520 6669 tle>.<ellipse fi\n+00006980: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+00006990: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n+000069a0: 3134 3135 2220 6379 3d22 2d32 3138 2e30 1415\" cy=\"-218.0\n+000069b0: 3522 2072 783d 2236 392e 3039 2220 7279 5\" rx=\"69.09\" ry\n+000069c0: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+000069d0: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+000069e0: 6464 6c65 2220 783d 2231 3431 3522 2079 ddle\" x=\"1415\" y\n+000069f0: 3d22 2d32 3135 2e35 3522 2066 6f6e 742d =\"-215.55\" font-\n+00006a00: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+00006a10: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+00006a20: 3030 223e 6573 7365 6e74 6961 6c64 796e 00\">essentialdyn\n+00006a30: 616d 6963 733c 2f74 6578 743e 0a3c 2f67 amics</text>.</g\n+00006a40: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00006a50: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+00006a60: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00006a70: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+00006a80: 7469 616c 6479 6e61 6d69 6373 202d 2d3e tialdynamics -->\n+00006a90: 0a3c 6720 6964 3d22 6564 6765 3232 2220 .<g id=\"edge22\" \n+00006aa0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00006ab0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00006ac0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+00006ad0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00006ae0: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n+00006af0: 616c 6479 6e61 6d69 6373 3c2f 7469 746c aldynamics</titl\n+00006b00: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00006b10: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00006b20: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00006b30: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00006b40: 4d31 3537 362e 382c 2d34 3536 2e34 3943 M1576.8,-456.49C\n+00006b50: 3135 3439 2e38 332c 2d34 3136 2e39 3120 1549.83,-416.91 \n+00006b60: 3134 3633 2e36 322c 2d32 3930 2e34 2031 1463.62,-290.4 1\n+00006b70: 3432 392e 332c 2d32 3430 2e30 3322 2f3e 429.3,-240.03\"/>\n+00006b80: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00006b90: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+00006ba0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+00006bb0: 3d22 3134 3332 2e30 342c 2d32 3337 2e38 =\"1432.04,-237.8\n+00006bc0: 3420 3134 3233 2e35 322c 2d32 3331 2e35 4 1423.52,-231.5\n+00006bd0: 3520 3134 3236 2e32 362c 2d32 3431 2e37 5 1426.26,-241.7\n+00006be0: 3820 3134 3332 2e30 342c 2d32 3337 2e38 8 1432.04,-237.8\n+00006bf0: 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 4\"/>.</g>.<!-- m\n+00006c00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00006c10: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00006c20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00006c30: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+00006c40: 746f 7220 2d2d 3e0a 3c67 2069 643d 2265 tor -->.<g id=\"e\n+00006c50: 6467 6533 3222 2063 6c61 7373 3d22 6564 dge32\" class=\"ed\n+00006c60: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00006c70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00006c80: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00006c90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00006ca0: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+00006cb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00006dd0: 0a3c 6720 6964 3d22 6564 6765 3432 2220 ..module_src_\n+00006e00: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+00006e10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00006e20: 5f67 726f 6d61 6373 5f6f 7074 696f 6e73 _gromacs_options\n+00006e30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n+00006f00: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n+00006fe0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00006ff0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00007000: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00007010: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib.\n+000070e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n+000071a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000071b0: 6373 5f6e 626e 786d 3c2f 7469 746c 653e cs_nbnxm\n+000071c0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3334 ..\n+00007220: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .n\n+000072d0: 626e 786d 3c2f 7465 7874 3e0a 3c2f 613e bnxm.\n+000072e0: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .....module_src_gro\n+00007360: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00007370: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00007380: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm...<\n+000074e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+00007550: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00007560: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00007570: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007580: 636f 6d70 6174 3c2f 7469 746c 653e 0a3c compat.<\n+00007590: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000075a0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+000075b0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+000075c0: 6179 3d22 352c 3222 2064 3d22 4d31 3536 ay=\"5,2\" d=\"M156\n+000075d0: 302e 3531 2c2d 3436 302e 3838 4331 3533 0.51,-460.88C153\n+000075e0: 362e 3431 2c2d 3435 322e 3735 2031 3439 6.41,-452.75 149\n+000075f0: 392e 3039 2c2d 3433 382e 3533 2031 3437 9.09,-438.53 147\n+00007600: 302c 2d34 3230 2e30 3920 3134 3139 2e35 0,-420.09 1419.5\n+00007610: 362c 2d33 3838 2e31 3220 3134 3136 2e36 6,-388.12 1416.6\n+00007620: 362c 2d33 3637 2e36 3220 3133 3730 2c2d 6,-367.62 1370,-\n+00007630: 3333 302e 3335 2031 3332 352e 3333 2c2d 330.35 1325.33,-\n+00007640: 3239 342e 3637 2031 3237 302e 3234 2c2d 294.67 1270.24,-\n+00007650: 3235 362e 3936 2031 3233 382e 3631 2c2d 256.96 1238.61,-\n+00007660: 3233 352e 3837 222f 3e0a 3c70 6f6c 7967 235.87\"/>.....module_src_grom\n+00007740: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00007750: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...\n+00007820: 3c74 6578 7420 7465 7874 2d61 6e63 686f listed_\n+00007880: 666f 7263 6573 3c2f 7465 7874 3e0a 3c2f forces......modu\n+00007910: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00007920: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00007930: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007940: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n+00007950: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00007960: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00007970: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00007980: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00007990: 643d 224d 3135 3939 2e34 2c2d 3438 312e d=\"M1599.4,-481.\n+000079a0: 3639 4331 3631 312e 3536 2c2d 3439 312e 69C1611.56,-491.\n+000079b0: 3236 2031 3632 392e 3239 2c2d 3530 352e 26 1629.29,-505.\n+000079c0: 3539 2031 3634 342c 2d35 3138 2e39 3620 59 1644,-518.96 \n+000079d0: 3136 3634 2e30 312c 2d35 3337 2e31 3320 1664.01,-537.13 \n+000079e0: 3136 3835 2e36 372c 2d35 3539 2e31 3620 1685.67,-559.16 \n+000079f0: 3137 3030 2e35 352c 2d35 3734 2e36 3922 1700.55,-574.69\"\n+00007a00: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00007a10: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00007a20: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+00007a30: 7473 3d22 3136 3938 2e32 332c 2d35 3737 ts=\"1698.23,-577\n+00007a40: 2e33 3320 3137 3037 2e36 362c 2d35 3832 .33 1707.66,-582\n+00007a50: 2e31 3620 3137 3033 2e33 2c2d 3537 322e .16 1703.3,-572.\n+00007a60: 3520 3136 3938 2e32 332c 2d35 3737 2e33 5 1698.23,-577.3\n+00007a70: 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 3\"/>.</g>.<!-- m\n+00007a80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00007a90: 735f 6577 616c 6420 2d2d 3e0a 3c67 2069 s_ewald -->.<g i\n+00007aa0: 643d 226e 6f64 6534 3122 2063 6c61 7373 d=\"node41\" class\n+00007ab0: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+00007ac0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007ad0: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n+00007ae0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3431 ..\n+00007b40: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .e\n+00007bf0: 7761 6c64 3c2f 7465 7874 3e0a 3c2f 613e wald.\n+00007c00: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .....module_src_gro\n+00007c80: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00007c90: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00007ca0: 6f6d 6163 735f 6577 616c 643c 2f74 6974 omacs_ewald..\n+00007db0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+00007e00: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+00007e10: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...im\n+00007f20: 643c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f d......mod\n+00007fa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007fb0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00007fc0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00007fd0: 5f69 6d64 3c2f 7469 746c 653e 0a3c 7061 _imd.....\n+00008140: 3c67 2069 643d 2265 6467 6533 3122 2063 .module_src_g\n+00008170: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00008180: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00008190: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+000081a0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......modu\n+00008530: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00008540: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00008550: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00008560: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+00008570: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh......m\n+000086e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000086f0: 735f 676d 7861 6e61 3c2f 7469 746c 653e s_gmxana\n+00008700: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..\n+000087b0: 676d 7861 6e61 3c2f 7465 7874 3e0a 3c2f gmxana....\n+00008830: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00008840: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00008850: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00008860: 6d61 6373 5f73 7461 7469 7374 6963 733c macs_statistics<\n+00008870: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00008880: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00008890: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+000088a0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000088b0: 2220 643d 224d 3734 342e 3236 2c2d 3130 \" d=\"M744.26,-10\n+000088c0: 3332 2e35 3643 3636 352e 3538 2c2d 3130 32.56C665.58,-10\n+000088d0: 3238 2e31 2034 3637 2e39 312c 2d31 3031 28.1 467.91,-101\n+000088e0: 342e 3735 2033 3035 2c2d 3938 352e 3932 4.75 305,-985.92\n+000088f0: 2033 3031 2e37 362c 2d39 3835 2e33 3520 301.76,-985.35 \n+00008900: 3239 382e 3432 2c2d 3938 342e 3637 2032 298.42,-984.67 2\n+00008910: 3935 2e30 372c 2d39 3833 2e39 3522 2f3e 95.07,-983.95\"/>\n+00008920: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00008930: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+00008940: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+00008950: 3d22 3239 352e 3636 2c2d 3938 302e 3439 =\"295.66,-980.49\n+00008960: 2032 3835 2e31 332c 2d39 3831 2e36 3220 285.13,-981.62 \n+00008970: 3239 342e 3037 2c2d 3938 372e 3331 2032 294.07,-987.31 2\n+00008980: 3935 2e36 362c 2d39 3830 2e34 3922 2f3e 95.66,-980.49\"/>\n+00008990: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+000089a0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+000089b0: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n+000089c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000089d0: 6669 6c65 696f 202d 2d3e 0a3c 6720 6964 fileio -->.<g id\n+000089e0: 3d22 6564 6765 3434 2220 636c 6173 733d =\"edge44\" class=\n+000089f0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00008a00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00008a10: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00008a20: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00008a30: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+00008a40: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00008a50: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00008a60: 6266 6266 2220 643d 224d 3735 322e 3637 bfbf\" d=\"M752.67\n+00008a70: 2c2d 3130 3236 2e30 3843 3732 382e 3534 ,-1026.08C728.54\n+00008a80: 2c2d 3130 3137 2e38 3520 3639 322e 3337 ,-1017.85 692.37\n+00008a90: 2c2d 3130 3033 2e38 3920 3636 342c 2d39 ,-1003.89 664,-9\n+00008aa0: 3835 2e39 3220 3634 382e 3838 2c2d 3937 85.92 648.88,-97\n+00008ab0: 362e 3334 2036 3439 2e34 382c 2d39 3638 6.34 649.48,-968\n+00008ac0: 2e30 3420 3633 342c 2d39 3539 2e30 3520 .04 634,-959.05 \n+00008ad0: 3539 382e 3734 2c2d 3933 382e 3536 2035 598.74,-938.56 5\n+00008ae0: 3533 2e35 382c 2d39 3235 2e32 3220 3532 53.58,-925.22 52\n+00008af0: 332e 312c 2d39 3137 2e38 3322 2f3e 0a3c 3.1,-917.83\"/>.<\n+00008b00: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00008b10: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00008b20: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00008b30: 3532 332e 392c 2d39 3134 2e34 3220 3531 523.9,-914.42 51\n+00008b40: 332e 3336 2c2d 3931 352e 3535 2035 3232 3.36,-915.55 522\n+00008b50: 2e33 2c2d 3932 312e 3234 2035 3233 2e39 .3,-921.24 523.9\n+00008b60: 2c2d 3931 342e 3432 222f 3e0a 3c2f 673e ,-914.42\"/>.</g>\n+00008b70: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00008b80: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n+00008b90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00008ba0: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n+00008bb0: 6e20 2d2d 3e0a 3c67 2069 643d 2265 6467 n -->.<g id=\"edg\n+00008bc0: 6535 3422 2063 6c61 7373 3d22 6564 6765 e54\" class=\"edge\n+00008bd0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00008be0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00008bf0: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n+00008c00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00008c10: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c70 dspan......module_src_grom\n+00008ea0: 6163 735f 676d 7861 6e61 2623 3435 3b26 acs_gmxana-&\n+00008eb0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00008ec0: 6f6d 6163 735f 7261 6e64 6f6d 3c2f 7469 omacs_random......module_src_gro\n+00009150: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n+00009160: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00009170: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib..\n+00009330: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n+000093a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000093b0: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+000093c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000093d0: 6163 735f 676d 786c 6962 3c2f 7469 746c acs_gmxlib</titl\n+000093e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000093f0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00009400: 6266 6266 2220 643d 224d 3737 342e 3435 bfbf\" d=\"M774.45\n+00009410: 2c2d 3130 3231 2e39 3643 3736 322e 3639 ,-1021.96C762.69\n+00009420: 2c2d 3939 302e 3220 3733 302c 2d39 3033 ,-990.2 730,-903\n+00009430: 2e35 2036 3938 2c2d 3833 332e 3331 2036 .5 698,-833.31 6\n+00009440: 3631 2e39 342c 2d37 3534 2e32 3120 3630 61.94,-754.21 60\n+00009450: 392c 2d37 3436 2e30 3720 3630 392c 2d36 9,-746.07 609,-6\n+00009460: 3539 2e31 3420 3630 392c 2d36 3539 2e31 59.14 609,-659.1\n+00009470: 3420 3630 392c 2d36 3539 2e31 3420 3630 4 609,-659.14 60\n+00009480: 392c 2d35 3331 2e34 2036 3039 2c2d 3436 9,-531.4 609,-46\n+00009490: 362e 3635 2035 3536 2e30 342c 2d34 3730 6.65 556.04,-470\n+000094a0: 2e31 3720 3531 352c 2d34 3230 2e30 3920 .17 515,-420.09 \n+000094b0: 3439 322e 3337 2c2d 3339 322e 3438 2034 492.37,-392.48 4\n+000094c0: 3831 2e38 2c2d 3338 382e 3732 2034 3635 81.8,-388.72 465\n+000094d0: 2c2d 3335 372e 3232 2034 3333 2e30 332c ,-357.22 433.03,\n+000094e0: 2d32 3937 2e32 3720 3430 352e 3233 2c2d -297.27 405.23,-\n+000094f0: 3234 392e 3736 2034 3536 2c2d 3230 342e 249.76 456,-204.\n+00009500: 3631 2034 3836 2e39 322c 2d31 3737 2e31 61 486.92,-177.1\n+00009510: 3120 3131 3036 2e38 362c 2d31 3630 2e39 1 1106.86,-160.9\n+00009520: 3820 3132 3735 2e31 362c 2d31 3537 2e31 8 1275.16,-157.1\n+00009530: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00009540: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00009550: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+00009560: 6e74 733d 2231 3237 352e 3433 2c2d 3136 nts=\"1275.43,-16\n+00009570: 302e 3539 2031 3238 352e 3335 2c2d 3135 0.59 1285.35,-15\n+00009580: 362e 3836 2031 3237 352e 3237 2c2d 3135 6.86 1275.27,-15\n+00009590: 332e 3539 2031 3237 352e 3433 2c2d 3136 3.59 1275.43,-16\n+000095a0: 302e 3539 222f 3e0a 3c2f 673e 0a3c 212d 0.59\"/>.</g>.<!-\n+000095b0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+000095c0: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n+000095d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000095e0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+000095f0: 7920 2d2d 3e0a 3c67 2069 643d 2265 6467 y -->.<g id=\"edg\n+00009600: 6534 3622 2063 6c61 7373 3d22 6564 6765 e46\" class=\"edge\n+00009610: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00009620: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00009630: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n+00009640: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00009650: 7261 6a65 6374 6f72 793c 2f74 6974 6c65 rajectory</title\n+00009660: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00009670: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00009680: 6662 6622 2064 3d22 4d37 3632 2e34 322c fbf\" d=\"M762.42,\n+00009690: 2d31 3032 332e 3434 4337 3530 2e32 322c -1023.44C750.22,\n+000096a0: 2d31 3031 342e 3633 2037 3334 2e30 382c -1014.63 734.08,\n+000096b0: 2d31 3030 312e 3232 2037 3234 2c2d 3938 -1001.22 724,-98\n+000096c0: 352e 3932 2036 3834 2e37 322c 2d39 3236 5.92 684.72,-926\n+000096d0: 2e33 3220 3731 302e 352c 2d38 3934 2e36 .32 710.5,-894.6\n+000096e0: 3520 3637 342c 2d38 3333 2e33 3120 3636 5 674,-833.31 66\n+000096f0: 322e 3735 2c2d 3831 342e 3420 3635 342e 2.75,-814.4 654.\n+00009700: 3838 2c2d 3831 332e 3533 2036 3430 2c2d 88,-813.53 640,-\n+00009710: 3739 372e 3331 2036 3134 2e37 312c 2d37 797.31 614.71,-7\n+00009720: 3639 2e37 3320 3630 352e 3132 2c2d 3736 69.73 605.12,-76\n+00009730: 352e 3333 2035 3834 2c2d 3733 342e 3434 5.33 584,-734.44\n+00009740: 2035 3233 2e33 2c2d 3634 352e 3639 2035 523.3,-645.69 5\n+00009750: 3432 2e33 312c 2d36 3032 2034 3734 2c2d 42.31,-602 474,-\n+00009760: 3531 382e 3936 2034 3435 2e32 372c 2d34 518.96 445.27,-4\n+00009770: 3834 2e30 3420 3433 322e 3739 2c2d 3437 84.04 432.79,-47\n+00009780: 392e 3334 2033 3934 2c2d 3435 362e 3039 9.34 394,-456.09\n+00009790: 2033 3539 2e38 362c 2d34 3335 2e36 3320 359.86,-435.63 \n+000097a0: 3333 382e 3031 2c2d 3435 302e 3232 2033 338.01,-450.22 3\n+000097b0: 3132 2c2d 3432 302e 3039 2032 3637 2e30 12,-420.09 267.0\n+000097c0: 352c 2d33 3638 2e30 3120 3235 382e 3533 5,-368.01 258.53\n+000097d0: 2c2d 3238 322e 3420 3235 372e 3132 2c2d ,-282.4 257.12,-\n+000097e0: 3234 312e 3739 222f 3e0a 3c70 6f6c 7967 241.79\"/>.<polyg\n+000097f0: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+00009800: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+00009810: 6622 2070 6f69 6e74 733d 2232 3630 2e36 f\" points=\"260.6\n+00009820: 322c 2d32 3431 2e35 3120 3235 362e 3839 2,-241.51 256.89\n+00009830: 2c2d 3233 312e 3539 2032 3533 2e36 322c ,-231.59 253.62,\n+00009840: 2d32 3431 2e36 3720 3236 302e 3632 2c2d -241.67 260.62,-\n+00009850: 3234 312e 3531 222f 3e0a 3c2f 673e 0a3c 241.51\"/>.</g>.<\n+00009860: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00009870: 726f 6d61 6373 5f63 6f72 7265 6c61 7469 romacs_correlati\n+00009880: 6f6e 6675 6e63 7469 6f6e 7320 2d2d 3e0a onfunctions -->.\n+00009890: 3c67 2069 643d 226e 6f64 6533 3222 2063 <g id=\"node32\" c\n+000098a0: 6c61 7373 3d22 6e6f 6465 223e 0a3c 7469 lass=\"node\">.<ti\n+000098b0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+000098c0: 726f 6d61 6373 5f63 6f72 7265 6c61 7469 romacs_correlati\n+000098d0: 6f6e 6675 6e63 7469 6f6e 733c 2f74 6974 onfunctions</tit\n+000098e0: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+000098f0: 6533 3222 3e3c 6120 786c 696e 6b3a 6872 e32\"><a xlink:hr\n+00009900: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+00009910: 655f 5f63 6f72 7265 6c61 7469 6f6e 6675 e__correlationfu\n+00009920: 6e63 7469 6f6e 732e 7868 746d 6c22 2074 nctions.xhtml\" t\n+00009930: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n+00009940: 6e6b 3a74 6974 6c65 3d22 636f 7272 656c nk:title=\"correl\n+00009950: 6174 696f 6e66 756e 6374 696f 6e73 223e ationfunctions\">\n+00009960: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 .<ellipse fill=\"\n+00009970: 2366 6663 6363 6322 2073 7472 6f6b 653d #ffcccc\" stroke=\n+00009980: 2262 6c61 636b 2220 6378 3d22 3837 3922 \"black\" cx=\"879\"\n+00009990: 2063 793d 222d 3937 322e 3439 2220 7278 cy=\"-972.49\" rx\n+000099a0: 3d22 3731 2e33 3422 2072 793d 2231 332e =\"71.34\" ry=\"13.\n+000099b0: 3337 222f 3e0a 3c74 6578 7420 7465 7874 37\"/>.<text text\n+000099c0: 2d61 6e63 686f 723d 226d 6964 646c 6522 -anchor=\"middle\"\n+000099d0: 2078 3d22 3837 3922 2079 3d22 2d39 3639 x=\"879\" y=\"-969\n+000099e0: 2e39 3922 2066 6f6e 742d 6661 6d69 6c79 .99\" font-family\n+000099f0: 3d22 4672 6565 5361 6e73 2220 666f 6e74 =\"FreeSans\" font\n+00009a00: 2d73 697a 653d 2231 302e 3030 223e 636f -size=\"10.00\">co\n+00009a10: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n+00009a20: 6e73 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ns</text>.</a>.<\n+00009a30: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>.</g>.<!-- mo\n+00009a40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009a50: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+00009a60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00009a70: 6373 5f63 6f72 7265 6c61 7469 6f6e 6675 cs_correlationfu\n+00009a80: 6e63 7469 6f6e 7320 2d2d 3e0a 3c67 2069 nctions -->.<g i\n+00009a90: 643d 2265 6467 6534 3722 2063 6c61 7373 d=\"edge47\" class\n+00009aa0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00009ab0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00009ac0: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00009ad0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00009ae0: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n+00009af0: 6675 6e63 7469 6f6e 733c 2f74 6974 6c65 functions</title\n+00009b00: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00009b10: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00009b20: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+00009b30: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00009b40: 3739 362e 3838 2c2d 3130 3233 2e34 3743 796.88,-1023.47C\n+00009b50: 3831 312e 382c 2d31 3031 342e 3339 2038 811.8,-1014.39 8\n+00009b60: 3333 2e33 352c 2d31 3030 312e 3237 2038 33.35,-1001.27 8\n+00009b70: 3530 2e36 332c 2d39 3930 2e37 3522 2f3e 50.63,-990.75\"/>\n+00009b80: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00009b90: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+00009ba0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+00009bb0: 3d22 3835 322e 352c 2d39 3933 2e37 3120 =\"852.5,-993.71 \n+00009bc0: 3835 392e 3232 2c2d 3938 352e 3533 2038 859.22,-985.53 8\n+00009bd0: 3438 2e38 362c 2d39 3837 2e37 3420 3835 48.86,-987.74 85\n+00009be0: 322e 352c 2d39 3933 2e37 3122 2f3e 0a3c 2.5,-993.71\"/>.<\n+00009bf0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00009c00: 7372 635f 6772 6f6d 6163 735f 6666 7420 src_gromacs_fft \n+00009c10: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6533 -->.<g id=\"node3\n+00009c20: 3622 2063 6c61 7373 3d22 6e6f 6465 223e 6\" class=\"node\">\n+00009c30: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00009c40: 7263 5f67 726f 6d61 6373 5f66 6674 3c2f rc_gromacs_fft</\n+00009c50: 7469 746c 653e 0a3c 656c 6c69 7073 6520 title>.<ellipse \n+00009c60: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+00009c70: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n+00009c80: 3d22 3231 3537 2220 6379 3d22 2d31 3535 =\"2157\" cy=\"-155\n+00009c90: 2e31 3822 2072 783d 2232 3722 2072 793d .18\" rx=\"27\" ry=\n+00009ca0: 2231 332e 3337 222f 3e0a 3c74 6578 7420 \"13.37\"/>.<text \n+00009cb0: 7465 7874 2d61 6e63 686f 723d 226d 6964 text-anchor=\"mid\n+00009cc0: 646c 6522 2078 3d22 3231 3537 2220 793d dle\" x=\"2157\" y=\n+00009cd0: 222d 3135 322e 3638 2220 666f 6e74 2d66 \"-152.68\" font-f\n+00009ce0: 616d 696c 793d 2246 7265 6553 616e 7322 amily=\"FreeSans\"\n+00009cf0: 2066 6f6e 742d 7369 7a65 3d22 3130 2e30 font-size=\"10.0\n+00009d00: 3022 3e66 6674 3c2f 7465 7874 3e0a 3c2f 0\">fft</text>.</\n+00009d10: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00009d20: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+00009d30: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+00009d40: 5f73 7263 5f67 726f 6d61 6373 5f66 6674 _src_gromacs_fft\n+00009d50: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00009d60: 3530 2220 636c 6173 733d 2265 6467 6522 50\" class=\"edge\"\n+00009d70: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00009d80: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00009d90: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00009da0: 655f 7372 635f 6772 6f6d 6163 735f 6666 e_src_gromacs_ff\n+00009db0: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t....<\n+0000a050: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000a060: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+0000a070: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000a080: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+0000a090: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->..m\n+0000a0c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a0d0: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+0000a0e0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000a0f0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+0000a100: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.\n+0000a210: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....\n+0000a2d0: 3c67 2069 643d 2265 6467 6535 3322 2063 .module_src_g\n+0000a300: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+0000a310: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000a320: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0000a330: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+0000a3d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0000a3e0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0000a3f0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0000a400: 3132 3931 2e34 322c 2d38 3036 2e32 2031 1291.42,-806.2 1\n+0000a410: 3239 362e 3136 2c2d 3739 362e 3732 2031 296.16,-796.72 1\n+0000a420: 3238 362e 3534 2c2d 3830 312e 3137 2031 286.54,-801.17 1\n+0000a430: 3239 312e 3432 2c2d 3830 362e 3222 2f3e 291.42,-806.2\"/>\n+0000a440: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n+0000a490: 3c67 2069 643d 2265 6467 6534 3322 2063 .module_src_g\n+0000a4c0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+0000a4d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000a4e0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+0000a4f0: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line....\n+0000a6f0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+0000a740: 0a3c 6720 6964 3d22 6564 6765 3535 2220 ..module_src_\n+0000a770: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+0000a780: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000a790: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n+0000a7a0: 645f 666f 7263 6573 5f61 7768 3c2f 7469 d_forces_awh....\n+0000a8d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n+0000a900: 6720 6964 3d22 6e6f 6465 3922 2063 6c61 g id=\"node9\" cla\n+0000a910: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.module_src_gro\n+0000a930: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n+0000a940: 6e61 6c79 7369 733c 2f74 6974 6c65 3e0a nalysis.\n+0000a950: 3c67 2069 643d 2261 5f6e 6f64 6539 223e \n+0000a960: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..trajector\n+0000aa80: 7961 6e61 6c79 7369 733c 2f74 6578 743e yanalysis\n+0000aa90: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+0000aaa0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+0000ab20: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n+0000ab30: 6563 746f 7279 616e 616c 7973 6973 2623 ectoryanalysis&#\n+0000ab40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000ab50: 635f 6772 6f6d 6163 735f 7374 6174 6973 c_gromacs_statis\n+0000ab60: 7469 6373 3c2f 7469 746c 653e 0a3c 7061 tics...\n+0000ac60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n+0000aee0: 6163 735f 7472 616a 6563 746f 7279 616e acs_trajectoryan\n+0000aef0: 616c 7973 6973 2623 3435 3b26 6774 3b6d alysis->m\n+0000af00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000af10: 735f 636f 6f72 6469 6e61 7465 696f 3c2f s_coordinateio......m\n+0000b090: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b0a0: 735f 7472 616a 6563 746f 7279 616e 616c s_trajectoryanal\n+0000b0b0: 7973 6973 2623 3435 3b26 6774 3b6d 6f64 ysis->mod\n+0000b0c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000b0d0: 676d 7861 6e61 3c2f 7469 746c 653e 0a3c gmxana.<\n+0000b0e0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000b0f0: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+0000b100: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000b110: 6179 3d22 352c 3222 2064 3d22 4d34 3234 ay=\"5,2\" d=\"M424\n+0000b120: 2e32 312c 2d31 3033 352e 3336 4335 3237 .21,-1035.36C527\n+0000b130: 2e31 352c 2d31 3033 352e 3336 2036 3330 .15,-1035.36 630\n+0000b140: 2e30 392c 2d31 3033 352e 3336 2037 3333 .09,-1035.36 733\n+0000b150: 2e30 332c 2d31 3033 352e 3336 222f 3e0a .03,-1035.36\"/>.\n+0000b160: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....mo\n+0000b250: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000b260: 5f74 7261 6a65 6374 6f72 7961 6e61 6c79 _trajectoryanaly\n+0000b270: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+0000b280: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+0000b290: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom...\n+0000b470: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+0000b4d0: 6d61 6373 5f61 6e61 6c79 7369 7364 6174 macs_analysisdat\n+0000b4e0: 613c 2f74 6974 6c65 3e0a 3c67 2069 643d a...analysisdata\n+0000b610: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......module_src_gro\n+0000b6b0: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n+0000b6c0: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n+0000b6d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000b6e0: 6373 5f61 6e61 6c79 7369 7364 6174 613c cs_analysisdata<\n+0000b6f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_\n+0000b840: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+0000b850: 7265 7072 6f63 6573 733c 2f74 6974 6c65 reprocess</title\n+0000b860: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+0000b870: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+0000b880: 3d22 626c 6163 6b22 2063 783d 2231 3531 =\"black\" cx=\"151\n+0000b890: 3122 2063 793d 222d 3130 3938 2e32 3322 1\" cy=\"-1098.23\"\n+0000b8a0: 2072 783d 2235 382e 3838 2220 7279 3d22 rx=\"58.88\" ry=\"\n+0000b8b0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+0000b8c0: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+0000b8d0: 6c65 2220 783d 2231 3531 3122 2079 3d22 le\" x=\"1511\" y=\"\n+0000b8e0: 2d31 3039 352e 3733 2220 666f 6e74 2d66 -1095.73\" font-f\n+0000b8f0: 616d 696c 793d 2246 7265 6553 616e 7322 amily=\"FreeSans\"\n+0000b900: 2066 6f6e 742d 7369 7a65 3d22 3130 2e30 font-size=\"10.0\n+0000b910: 3022 3e67 6d78 7072 6570 726f 6365 7373 0\">gmxpreprocess\n+0000b920: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d </text>.</g>.<!-\n+0000b930: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000b940: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n+0000b950: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n+0000b960: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000b970: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+0000b980: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+0000b990: 3633 2220 636c 6173 733d 2265 6467 6522 63\" class=\"edge\"\n+0000b9a0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0000b9b0: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n+0000b9c0: 6563 746f 7279 616e 616c 7973 6973 2623 ectoryanalysis&#\n+0000b9d0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000b9e0: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+0000b9f0: 7072 6f63 6573 733c 2f74 6974 6c65 3e0a process.\n+0000ba00: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n+0000bab0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000bac0: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+0000bad0: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+0000bae0: 3134 3434 2e32 362c 2d31 3039 372e 3533 1444.26,-1097.53\n+0000baf0: 2031 3435 342e 3432 2c2d 3130 3934 2e35 1454.42,-1094.5\n+0000bb00: 3220 3134 3434 2e36 2c2d 3130 3930 2e35 2 1444.6,-1090.5\n+0000bb10: 3420 3134 3434 2e32 362c 2d31 3039 372e 4 1444.26,-1097.\n+0000bb20: 3533 222f 3e0a 3c2f 673e 0a3c 212d 2d20 53\"/>..\n+0000bb80: 0a3c 6720 6964 3d22 6564 6765 3538 2220 ..module_src_\n+0000bbb0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n+0000bbc0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n+0000bbd0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000bbe0: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0000bbf0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......module_\n+0000c070: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+0000c080: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000c090: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0000c0a0: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io..\n+0000c1b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .<\n+0000c220: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n+0000c290: 655f 7372 635f 6772 6f6d 6163 735f 7377 e_src_gromacs_sw\n+0000c2a0: 6170 2623 3435 3b26 6774 3b6d 6f64 756c ap->modul\n+0000c2b0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+0000c2c0: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec......module_src_gro\n+0000c460: 6d61 6373 5f73 7761 7026 2334 353b 2667 macs_swap-&g\n+0000c470: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000c480: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib.....\n+0000c5d0: 3c67 2069 643d 2265 6467 6536 3622 2063 .module_src_g\n+0000c600: 726f 6d61 6373 5f73 7761 7026 2334 353b romacs_swap-\n+0000c610: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000c620: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib....\n+0000c740: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0000c7a0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000c7b0: 7263 5f67 726f 6d61 6373 5f73 7761 7026 rc_gromacs_swap&\n+0000c7c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000c7d0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0000c7e0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es...\n+0000c920: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+0000c970: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000c980: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n+0000c990: 3c67 2069 643d 2261 5f6e 6f64 6531 3222 ..utility\n+0000cab0: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+0000cac0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n+0000cb30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000cb40: 7574 696c 6974 7926 2334 353b 2667 743b utility->\n+0000cb50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000cb60: 6373 5f67 7075 5f75 7469 6c73 3c2f 7469 cs_gpu_utils</ti\n+0000cb70: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000cb80: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0000cb90: 6266 6266 6266 2220 643d 224d 3139 3135 bfbfbf\" d=\"M1915\n+0000cba0: 2e33 322c 2d37 3733 2e36 3343 3139 3030 .32,-773.63C1900\n+0000cbb0: 2e33 372c 2d37 3634 2e37 3320 3138 3739 .37,-764.73 1879\n+0000cbc0: 2e37 322c 2d37 3531 2e30 3420 3138 3634 .72,-751.04 1864\n+0000cbd0: 2e33 382c 2d37 3339 2e39 3922 2f3e 0a3c .38,-739.99\"/>.<\n+0000cbe0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0000cbf0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0000cc00: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0000cc10: 3138 3636 2e31 362c 2d37 3336 2e39 3620 1866.16,-736.96 \n+0000cc20: 3138 3536 2e30 342c 2d37 3333 2e38 3520 1856.04,-733.85 \n+0000cc30: 3138 3632 2e30 312c 2d37 3432 2e36 2031 1862.01,-742.6 1\n+0000cc40: 3836 362e 3136 2c2d 3733 362e 3936 222f 866.16,-736.96\"/\n+0000cc50: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000cc60: 6c65 5f73 7263 5f67 726f 6d61 6373 5f75 le_src_gromacs_u\n+0000cc70: 7469 6c69 7479 2623 3435 3b26 6774 3b6d tility->m\n+0000cc80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000cc90: 735f 636f 6d70 6174 202d 2d3e 0a3c 6720 s_compat -->.<g \n+0000cca0: 6964 3d22 6564 6765 3731 2220 636c 6173 id=\"edge71\" clas\n+0000ccb0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0000ccc0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000ccd0: 6163 735f 7574 696c 6974 7926 2334 353b acs_utility-\n+0000cce0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000ccf0: 726f 6d61 6373 5f63 6f6d 7061 743c 2f74 romacs_compat</t\n+0000cd00: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000cd10: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000cd20: 2332 3832 6663 6322 2064 3d22 4d31 3934 #282fcc\" d=\"M194\n+0000cd30: 312e 3338 2c2d 3737 302e 3735 4331 3937 1.38,-770.75C197\n+0000cd40: 302e 3435 2c2d 3732 312e 3332 2032 3037 0.45,-721.32 207\n+0000cd50: 322e 3335 2c2d 3533 312e 3132 2032 3030 2.35,-531.12 200\n+0000cd60: 382c 2d33 3933 2e32 3220 3139 3839 2e36 8,-393.22 1989.6\n+0000cd70: 312c 2d33 3533 2e38 2031 3937 322e 3535 1,-353.8 1972.55\n+0000cd80: 2c2d 3334 382e 3436 2031 3933 332c 2d33 ,-348.46 1933,-3\n+0000cd90: 3330 2e33 3520 3138 3730 2e38 372c 2d33 30.35 1870.87,-3\n+0000cda0: 3031 2e39 3120 3134 3030 2e36 312c 2d32 01.91 1400.61,-2\n+0000cdb0: 3432 2e31 3720 3132 3535 2e35 312c 2d32 42.17 1255.51,-2\n+0000cdc0: 3234 2e32 3422 2f3e 0a3c 706f 6c79 676f 24.24\"/>.<polygo\n+0000cdd0: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+0000cde0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000cdf0: 2220 706f 696e 7473 3d22 3132 3535 2e35 \" points=\"1255.5\n+0000ce00: 392c 2d32 3230 2e37 3320 3132 3435 2e32 9,-220.73 1245.2\n+0000ce10: 342c 2d32 3232 2e39 3820 3132 3534 2e37 4,-222.98 1254.7\n+0000ce20: 332c 2d32 3237 2e36 3720 3132 3535 2e35 3,-227.67 1255.5\n+0000ce30: 392c 2d32 3230 2e37 3322 2f3e 0a3c 2f67 9,-220.73\"/>.</g\n+0000ce40: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0000ce50: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+0000ce60: 696c 7326 2334 353b 2667 743b 6d6f 6475 ils->modu\n+0000ce70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+0000ce80: 6172 6477 6172 6520 2d2d 3e0a 3c67 2069 ardware -->.<g i\n+0000ce90: 643d 2265 6467 6537 3222 2063 6c61 7373 d=\"edge72\" class\n+0000cea0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0000ceb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000cec0: 6373 5f67 7075 5f75 7469 6c73 2623 3435 cs_gpu_utils-\n+0000ced0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000cee0: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+0000cef0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+0000d090: 3c67 2069 643d 2265 6467 6537 3622 2063 .module_src_g\n+0000d0c0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+0000d0d0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000d0e0: 7372 635f 6772 6f6d 6163 735f 7574 696c src_gromacs_util\n+0000d0f0: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity......mod\n+0000d260: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000d270: 6770 755f 7574 696c 7326 2334 353b 2667 gpu_utils-&g\n+0000d280: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000d290: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm</titl\n+0000d2a0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000d2b0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0000d2c0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0000d2d0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000d2e0: 4d31 3832 382e 3234 2c2d 3730 382e 3536 M1828.24,-708.56\n+0000d2f0: 4331 3831 392e 362c 2d37 3030 2e34 3620 C1819.6,-700.46 \n+0000d300: 3138 3039 2e32 342c 2d36 3839 2e33 3820 1809.24,-689.38 \n+0000d310: 3138 3031 2e32 312c 2d36 3739 2e37 3622 1801.21,-679.76\"\n+0000d320: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000d330: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0000d340: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+0000d350: 7473 3d22 3138 3033 2e38 322c 2d36 3737 ts=\"1803.82,-677\n+0000d360: 2e34 3220 3137 3934 2e38 342c 2d36 3731 .42 1794.84,-671\n+0000d370: 2e37 3920 3137 3938 2e33 352c 2d36 3831 .79 1798.35,-681\n+0000d380: 2e37 3920 3138 3033 2e38 322c 2d36 3737 .79 1803.82,-677\n+0000d390: 2e34 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .42\"/>.</g>.<!--\n+0000d3a0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0000d3b0: 6163 735f 6d61 7468 202d 2d3e 0a3c 6720 acs_math -->.<g \n+0000d3c0: 6964 3d22 6e6f 6465 3432 2220 636c 6173 id=\"node42\" clas\n+0000d3d0: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n+0000d3e0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000d3f0: 6163 735f 6d61 7468 3c2f 7469 746c 653e acs_math\n+0000d400: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..math<\n+0000d4b0: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....module_src_gro\n+0000d7d0: 6d61 6373 5f67 7075 5f75 7469 6c73 2623 macs_gpu_utils&#\n+0000d7e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000d7f0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+0000d800: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_gro\n+0000d960: 6d61 6373 5f6d 696d 6963 2623 3435 3b26 macs_mimic-&\n+0000d970: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000d980: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib......mod\n+0000db00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000db10: 7075 6c6c 696e 6726 2334 353b 2667 743b pulling->\n+0000db20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000db30: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n+0000db40: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000db50: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000db60: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0000db70: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0000db80: 2220 643d 224d 3130 3132 2e36 2c2d 3335 \" d=\"M1012.6,-35\n+0000db90: 322e 3243 3939 332e 3639 2c2d 3335 392e 2.2C993.69,-359.\n+0000dba0: 3337 2039 3638 2e38 2c2d 3337 322e 3239 37 968.8,-372.29\n+0000dbb0: 2039 3537 2c2d 3339 332e 3232 2039 3531 957,-393.22 951\n+0000dbc0: 2e31 342c 2d34 3033 2e36 3220 3935 332e .14,-403.62 953.\n+0000dbd0: 392c 2d34 3038 2e35 3620 3935 372c 2d34 9,-408.56 957,-4\n+0000dbe0: 3230 2e30 3920 3938 362e 3334 2c2d 3532 20.09 986.34,-52\n+0000dbf0: 392e 3235 2031 3134 372e 3635 2c2d 3736 9.25 1147.65,-76\n+0000dc00: 372e 3236 2031 3231 322c 2d38 3630 2e31 7.26 1212,-860.1\n+0000dc10: 3820 3132 3533 2e31 332c 2d39 3139 2e35 8 1253.13,-919.5\n+0000dc20: 3720 3132 3536 2e39 332c 2d39 3432 2e39 7 1256.93,-942.9\n+0000dc30: 3520 3133 3135 2c2d 3938 352e 3932 2031 5 1315,-985.92 1\n+0000dc40: 3333 372e 3531 2c2d 3130 3032 2e35 3720 337.51,-1002.57 \n+0000dc50: 3133 3636 2e35 372c 2d31 3031 342e 3539 1366.57,-1014.59\n+0000dc60: 2031 3339 302e 3232 2c2d 3130 3232 2e34 1390.22,-1022.4\n+0000dc70: 3922 2f3e 0a3c 706f 6c79 676f 6e20 6669 9\"/>.<polygon fi\n+0000dc80: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+0000dc90: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+0000dca0: 696e 7473 3d22 3133 3839 2e33 392c 2d31 ints=\"1389.39,-1\n+0000dcb0: 3032 352e 3920 3133 3939 2e39 382c 2d31 025.9 1399.98,-1\n+0000dcc0: 3032 352e 3633 2031 3339 312e 3533 2c2d 025.63 1391.53,-\n+0000dcd0: 3130 3139 2e32 3420 3133 3839 2e33 392c 1019.24 1389.39,\n+0000dce0: 2d31 3032 352e 3922 2f3e 0a3c 2f67 3e0a -1025.9\"/>.</g>.\n+0000dcf0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+0000dd00: 6772 6f6d 6163 735f 7075 6c6c 696e 6726 gromacs_pulling&\n+0000dd10: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000dd20: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+0000dd30: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n+0000dd40: 6538 3222 2063 6c61 7373 3d22 6564 6765 e82\" class=\"edge\n+0000dd50: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0000dd60: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n+0000dd70: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n+0000dd80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000dd90: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+0000dda0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000ddb0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0000ddc0: 2220 643d 224d 3130 3035 2e39 322c 2d33 \" d=\"M1005.92,-3\n+0000ddd0: 3435 2e32 3443 3932 302e 3738 2c2d 3334 45.24C920.78,-34\n+0000dde0: 372e 3731 2036 3738 2e37 342c 2d33 3633 7.71 678.74,-363\n+0000ddf0: 2e30 3420 3530 372c 2d34 3536 2e30 3920 .04 507,-456.09 \n+0000de00: 3433 302e 3639 2c2d 3439 372e 3434 2033 430.69,-497.44 3\n+0000de10: 3639 2c2d 3530 372e 3437 2033 3639 2c2d 69,-507.47 369,-\n+0000de20: 3539 342e 3237 2033 3639 2c2d 3738 342e 594.27 369,-784.\n+0000de30: 3838 2033 3639 2c2d 3738 342e 3838 2033 88 369,-784.88 3\n+0000de40: 3639 2c2d 3738 342e 3838 2033 3639 2c2d 69,-784.88 369,-\n+0000de50: 3832 312e 3738 2033 3739 2e30 312c 2d38 821.78 379.01,-8\n+0000de60: 3333 2e30 3220 3430 342c 2d38 3630 2e31 33.02 404,-860.1\n+0000de70: 3820 3431 392e 3034 2c2d 3837 362e 3532 8 419.04,-876.52\n+0000de80: 2034 3430 2e39 2c2d 3838 382e 3831 2034 440.9,-888.81 4\n+0000de90: 3538 2e36 382c 2d38 3936 2e39 3222 2f3e 58.68,-896.92\"/>\n+0000dea0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+0000df10: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+0000df80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000df90: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0000dfa0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000dfb0: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n+0000dfc0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000dfd0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0000dfe0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0000dff0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0000e000: 224d 3130 3235 2e30 322c 2d33 3536 2e33 \"M1025.02,-356.3\n+0000e010: 3943 3130 3130 2e36 362c 2d33 3731 2e37 9C1010.66,-371.7\n+0000e020: 3420 3939 302e 3136 2c2d 3339 392e 3239 4 990.16,-399.29\n+0000e030: 2031 3030 342c 2d34 3230 2e30 3920 3130 1004,-420.09 10\n+0000e040: 3236 2e39 362c 2d34 3534 2e35 3920 3130 26.96,-454.59 10\n+0000e050: 3533 2e32 352c 2d34 3336 2e39 3420 3130 53.25,-436.94 10\n+0000e060: 3930 2c2d 3435 362e 3039 2031 3132 342e 90,-456.09 1124.\n+0000e070: 3232 2c2d 3437 332e 3932 2031 3136 312e 22,-473.92 1161.\n+0000e080: 3438 2c2d 3439 382e 3339 2031 3138 352e 48,-498.39 1185.\n+0000e090: 3032 2c2d 3531 342e 3533 222f 3e0a 3c70 02,-514.53\"/>.<p\n+0000e0a0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+0000e0b0: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+0000e0c0: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+0000e0d0: 3138 332e 3132 2c2d 3531 372e 3438 2031 183.12,-517.48 1\n+0000e0e0: 3139 332e 3334 2c2d 3532 302e 3238 2031 193.34,-520.28 1\n+0000e0f0: 3138 372e 312c 2d35 3131 2e37 3220 3131 187.1,-511.72 11\n+0000e100: 3833 2e31 322c 2d35 3137 2e34 3822 2f3e 83.12,-517.48\"/>\n+0000e110: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000e120: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+0000e130: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+0000e140: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e150: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->.<g id\n+0000e160: 3d22 6564 6765 3833 2220 636c 6173 733d =\"edge83\" class=\n+0000e170: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0000e180: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000e190: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0000e1a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000e1b0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+0000e1c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000e1d0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0000e1e0: 6266 6266 2220 643d 224d 3130 3437 2e36 bfbf\" d=\"M1047.6\n+0000e1f0: 2c2d 3333 312e 3035 4331 3035 352e 3231 ,-331.05C1055.21\n+0000e200: 2c2d 3332 322e 3633 2031 3036 352e 3634 ,-322.63 1065.64\n+0000e210: 2c2d 3331 312e 3039 2031 3037 342e 3438 ,-311.09 1074.48\n+0000e220: 2c2d 3330 312e 3331 222f 3e0a 3c70 6f6c ,-301.31\"/>.<pol\n+0000e230: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+0000e240: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+0000e250: 6662 6622 2070 6f69 6e74 733d 2231 3037 fbf\" points=\"107\n+0000e260: 372e 3332 2c2d 3330 332e 3338 2031 3038 7.32,-303.38 108\n+0000e270: 312e 3433 2c2d 3239 332e 3632 2031 3037 1.43,-293.62 107\n+0000e280: 322e 3133 2c2d 3239 382e 3639 2031 3037 2.13,-298.69 107\n+0000e290: 372e 3332 2c2d 3330 332e 3338 222f 3e0a 7.32,-303.38\"/>.\n+0000e2a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0000e2b0: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n+0000e2c0: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n+0000e2d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000e2e0: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->.<g id\n+0000e2f0: 3d22 6564 6765 3739 2220 636c 6173 733d =\"edge79\" class=\n+0000e300: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0000e310: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000e320: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0000e330: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000e340: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+0000e350: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000e360: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0000e370: 6662 6662 6622 2064 3d22 4d31 3033 372e fbfbf\" d=\"M1037.\n+0000e380: 3832 2c2d 3333 302e 3236 4331 3033 392e 82,-330.26C1039.\n+0000e390: 3331 2c2d 3331 342e 3633 2031 3034 332e 31,-314.63 1043.\n+0000e3a0: 3437 2c2d 3238 372e 3532 2031 3035 352c 47,-287.52 1055,\n+0000e3b0: 2d32 3637 2e34 3820 3130 3735 2e32 312c -267.48 1075.21,\n+0000e3c0: 2d32 3332 2e33 3720 3130 3835 2e34 382c -232.37 1085.48,\n+0000e3d0: 2d32 3234 2e30 3920 3131 3231 2c2d 3230 -224.09 1121,-20\n+0000e3e0: 342e 3631 2031 3137 302e 3434 2c2d 3137 4.61 1170.44,-17\n+0000e3f0: 372e 3439 2031 3233 352e 3134 2c2d 3136 7.49 1235.14,-16\n+0000e400: 352e 3333 2031 3237 362e 342c 2d31 3630 5.33 1276.4,-160\n+0000e410: 2e30 3422 2f3e 0a3c 706f 6c79 676f 6e20 .04\"/>.<polygon \n+0000e420: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+0000e430: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n+0000e440: 706f 696e 7473 3d22 3132 3736 2e38 352c points=\"1276.85,\n+0000e450: 2d31 3633 2e35 3120 3132 3836 2e33 362c -163.51 1286.36,\n+0000e460: 2d31 3538 2e38 3320 3132 3736 2e30 312c -158.83 1276.01,\n+0000e470: 2d31 3536 2e35 3620 3132 3736 2e38 352c -156.56 1276.85,\n+0000e480: 2d31 3633 2e35 3122 2f3e 0a3c 2f67 3e0a -163.51\"/>.</g>.\n+0000e490: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+0000e4a0: 6772 6f6d 6163 735f 7075 6c6c 696e 6726 gromacs_pulling&\n+0000e4b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000e4c0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0000e4d0: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+0000e4e0: 6765 3830 2220 636c 6173 733d 2265 6467 ge80\" class=\"edg\n+0000e4f0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000e500: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+0000e510: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+0000e520: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e530: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n+0000e540: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n+0000e740: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n+0000e750: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n+0000e760: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000e770: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n+0000e780: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000e790: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n+0000e7a0: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n+0000e7b0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+0000e7c0: 3130 3236 2e35 382c 2d33 3330 2e37 3543 1026.58,-330.75C\n+0000e7d0: 3939 322e 3039 2c2d 3239 302e 3931 2038 992.09,-290.91 8\n+0000e7e0: 3831 2e33 352c 2d31 3633 2e30 3120 3833 81.35,-163.01 83\n+0000e7f0: 382e 3333 2c2d 3131 332e 3332 222f 3e0a 8.33,-113.32\"/>.\n+0000e800: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 <polygon fill=\"b\n+0000e810: 6c61 636b 2220 7374 726f 6b65 3d22 626c lack\" stroke=\"bl\n+0000e820: 6163 6b22 2070 6f69 6e74 733d 2238 3430 ack\" points=\"840\n+0000e830: 2e37 362c 2d31 3130 2e37 3820 3833 312e .76,-110.78 831.\n+0000e840: 3537 2c2d 3130 352e 3531 2038 3335 2e34 57,-105.51 835.4\n+0000e850: 372c 2d31 3135 2e33 3620 3834 302e 3736 7,-115.36 840.76\n+0000e860: 2c2d 3131 302e 3738 222f 3e0a 3c2f 673e ,-110.78\"/>.</g>\n+0000e870: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0000e880: 5f67 726f 6d61 6373 5f6f 6e6c 696e 6568 _gromacs_onlineh\n+0000e890: 656c 7020 2d2d 3e0a 3c67 2069 643d 226e elp -->.<g id=\"n\n+0000e8a0: 6f64 6531 3722 2063 6c61 7373 3d22 6e6f ode17\" class=\"no\n+0000e8b0: 6465 223e 0a3c 7469 746c 653e 6d6f 6475 de\">.<title>modu\n+0000e8c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n+0000e8d0: 6e6c 696e 6568 656c 703c 2f74 6974 6c65 nlinehelp</title\n+0000e8e0: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n+0000e8f0: 3722 3e3c 6120 786c 696e 6b3a 6872 6566 7\"><a xlink:href\n+0000e900: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+0000e910: 5f6f 6e6c 696e 6568 656c 702e 7868 746d _onlinehelp.xhtm\n+0000e920: 6c22 2074 6172 6765 743d 225f 746f 7022 l\" target=\"_top\"\n+0000e930: 2078 6c69 6e6b 3a74 6974 6c65 3d22 6f6e xlink:title=\"on\n+0000e940: 6c69 6e65 6865 6c70 223e 0a3c 656c 6c69 linehelp\">.<elli\n+0000e950: 7073 6520 6669 6c6c 3d22 2366 6665 3463 pse fill=\"#ffe4c\n+0000e960: 6322 2073 7472 6f6b 653d 2262 6c61 636b c\" stroke=\"black\n+0000e970: 2220 6378 3d22 3232 3239 2220 6379 3d22 \" cx=\"2229\" cy=\"\n+0000e980: 2d32 392e 3434 2220 7278 3d22 3432 2e33 -29.44\" rx=\"42.3\n+0000e990: 3522 2072 793d 2231 332e 3337 222f 3e0a 5\" ry=\"13.37\"/>.\n+0000e9a0: 3c74 6578 7420 7465 7874 2d61 6e63 686f <text text-ancho\n+0000e9b0: 723d 226d 6964 646c 6522 2078 3d22 3232 r=\"middle\" x=\"22\n+0000e9c0: 3239 2220 793d 222d 3236 2e39 3422 2066 29\" y=\"-26.94\" f\n+0000e9d0: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000e9e0: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+0000e9f0: 2231 302e 3030 223e 6f6e 6c69 6e65 6865 \"10.00\">onlinehe\n+0000ea00: 6c70 3c2f 7465 7874 3e0a 3c2f 613e 0a3c lp</text>.</a>.<\n+0000ea10: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>.</g>.<!-- mo\n+0000ea20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000ea30: 5f74 696d 696e 6720 2d2d 3e0a 3c67 2069 _timing -->.<g i\n+0000ea40: 643d 226e 6f64 6531 3822 2063 6c61 7373 d=\"node18\" class\n+0000ea50: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+0000ea60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ea70: 6373 5f74 696d 696e 673c 2f74 6974 6c65 cs_timing</title\n+0000ea80: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+0000ea90: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+0000eaa0: 3d22 626c 6163 6b22 2063 783d 2231 3330 =\"black\" cx=\"130\n+0000eab0: 3822 2063 793d 222d 3834 362e 3735 2220 8\" cy=\"-846.75\" \n+0000eac0: 7278 3d22 3330 2e33 3122 2072 793d 2231 rx=\"30.31\" ry=\"1\n+0000ead0: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n+0000eae0: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n+0000eaf0: 6522 2078 3d22 3133 3038 2220 793d 222d e\" x=\"1308\" y=\"-\n+0000eb00: 3834 342e 3235 2220 666f 6e74 2d66 616d 844.25\" font-fam\n+0000eb10: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n+0000eb20: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n+0000eb30: 3e74 696d 696e 673c 2f74 6578 743e 0a3c >timing</text>.<\n+0000eb40: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000eb50: 7372 635f 6772 6f6d 6163 735f 7469 6d69 src_gromacs_timi\n+0000eb60: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n+0000eb70: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0000eb80: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n+0000eb90: 2265 6467 6538 3522 2063 6c61 7373 3d22 \"edge85\" class=\"\n+0000eba0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0000ebb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000ebc0: 5f74 696d 696e 6726 2334 353b 2667 743b _timing->\n+0000ebd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ebe0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+0000ebf0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000ec00: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0000ec10: 6266 6266 2220 643d 224d 3133 3038 2c2d bfbf\" d=\"M1308,-\n+0000ec20: 3833 332e 3133 4331 3330 382c 2d38 3235 833.13C1308,-825\n+0000ec30: 2e37 3920 3133 3038 2c2d 3831 362e 3320 .79 1308,-816.3 \n+0000ec40: 3133 3038 2c2d 3830 372e 3639 222f 3e0a 1308,-807.69\"/>.\n+0000ec50: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+0000ec60: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+0000ec70: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+0000ec80: 2231 3331 312e 352c 2d38 3037 2e34 3720 \"1311.5,-807.47 \n+0000ec90: 3133 3038 2c2d 3739 372e 3437 2031 3330 1308,-797.47 130\n+0000eca0: 342e 352c 2d38 3037 2e34 3720 3133 3131 4.5,-807.47 1311\n+0000ecb0: 2e35 2c2d 3830 372e 3437 222f 3e0a 3c2f .5,-807.47\"/>.</\n+0000ecc0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000ecd0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000ece0: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000ecf0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+0000ed00: 756e 7574 696c 6974 7920 2d2d 3e0a 3c67 unutility -->.<g\n+0000ed10: 2069 643d 2265 6467 6539 3022 2063 6c61 id=\"edge90\" cla\n+0000ed20: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0000ed30: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0000ed40: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+0000ed50: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000ed60: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000ed70: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity...\n+0000eed0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n+0000ef40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000ef50: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n+0000ef60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ef70: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n+0000ef80: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000ef90: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+0000efa0: 6662 6622 2064 3d22 4d31 3137 322e 3732 fbf\" d=\"M1172.72\n+0000efb0: 2c2d 3533 332e 3943 3131 3136 2e39 322c ,-533.9C1116.92,\n+0000efc0: 2d35 3335 2e39 2031 3030 372e 3734 2c2d -535.9 1007.74,-\n+0000efd0: 3534 342e 3732 2039 3234 2c2d 3538 312e 544.72 924,-581.\n+0000efe0: 3833 2037 3538 2e36 332c 2d36 3535 2e31 83 758.63,-655.1\n+0000eff0: 3320 3734 322e 3535 2c2d 3731 372e 3032 3 742.55,-717.02\n+0000f000: 2036 3034 2c2d 3833 332e 3331 2035 3930 604,-833.31 590\n+0000f010: 2e32 392c 2d38 3434 2e38 3220 3538 382e .29,-844.82 588.\n+0000f020: 3532 2c2d 3834 392e 3732 2035 3734 2c2d 52,-849.72 574,-\n+0000f030: 3836 302e 3138 2035 3535 2e36 332c 2d38 860.18 555.63,-8\n+0000f040: 3733 2e34 3120 3533 332e 3334 2c2d 3838 73.41 533.34,-88\n+0000f050: 3620 3531 362e 322c 2d38 3935 2e30 3222 6 516.2,-895.02\"\n+0000f060: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000f070: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+0000f080: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+0000f090: 7473 3d22 3531 342e 3533 2c2d 3839 312e ts=\"514.53,-891.\n+0000f0a0: 3934 2035 3037 2e32 362c 2d38 3939 2e36 94 507.26,-899.6\n+0000f0b0: 3520 3531 372e 3735 2c2d 3839 382e 3136 5 517.75,-898.16\n+0000f0c0: 2035 3134 2e35 332c 2d38 3931 2e39 3422 514.53,-891.94\"\n+0000f0d0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0000f0e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000f0f0: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n+0000f100: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000f110: 735f 6861 7264 7761 7265 202d 2d3e 0a3c s_hardware -->.<\n+0000f120: 6720 6964 3d22 6564 6765 3934 2220 636c g id=\"edge94\" cl\n+0000f130: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0000f140: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0000f150: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0000f160: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000f170: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+0000f180: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n+0000f290: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000f2a0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+0000f2b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000f2c0: 5f67 726f 6d61 6373 5f6d 6472 756e 202d _gromacs_mdrun -\n+0000f2d0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3935 ->..\n+0000f2f0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0000f300: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000f310: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000f320: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0000f330: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......module\n+0000f4d0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+0000f4e0: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n+0000f4f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0000f500: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n+0000f510: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+0000f620: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+0000f690: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0000f6a0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+0000f6b0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0000f6c0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......modu\n+0000f8a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+0000f8b0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+0000f8c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f8d0: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+0000f8e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n+0000fa70: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+0000fae0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+0000faf0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+0000fb00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000fb10: 5f6e 626e 786d 3c2f 7469 746c 653e 0a3c _nbnxm.<\n+0000fb20: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000fb30: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0000fb40: 224d 3132 3430 2e31 322c 2d35 3339 2e33 \"M1240.12,-539.3\n+0000fb50: 3743 3133 3339 2e30 312c 2d35 3539 2e34 7C1339.01,-559.4\n+0000fb60: 3820 3136 3435 2e30 362c 2d36 3234 2e37 8 1645.06,-624.7\n+0000fb70: 3320 3137 3531 2e38 372c 2d36 3438 2e34 3 1751.87,-648.4\n+0000fb80: 3322 2f3e 0a3c 706f 6c79 676f 6e20 6669 3\"/>..<\n+0000fbf0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+0000fc40: 3c67 2069 643d 2265 6467 6539 3622 2063 .module_src_g\n+0000fc70: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+0000fc80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000fc90: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+0000fca0: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n+0000fcb0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000fcc0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000fcd0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" 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6475 6c65 5f73 7263 5;>module_src\n+00010040: 5f67 726f 6d61 6373 5f69 6d64 3c2f 7469 _gromacs_imd..<\n+00010100: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00010110: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00010120: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00010130: 3931 362e 3039 2c2d 3431 332e 3320 3930 916.09,-413.3 90\n+00010140: 352e 3533 2c2d 3431 342e 3220 3931 342e 5.53,-414.2 914.\n+00010150: 3334 2c2d 3432 302e 3038 2039 3136 2e30 34,-420.08 916.0\n+00010160: 392c 2d34 3133 2e33 222f 3e0a 3c2f 673e 9,-413.3\"/>.\n+00010170: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n+000101e0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+000101f0: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+00010200: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010210: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+00010220: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+000103a0: 6c65 5f73 7263 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macs_fileio</tit\n+00010660: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00010670: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00010680: 6662 6662 6622 2064 3d22 4d31 3036 362e fbfbf\" d=\"M1066.\n+00010690: 3331 2c2d 3238 362e 3631 4331 3032 332e 31,-286.61C1023.\n+000106a0: 3634 2c2d 3239 342e 3536 2039 3335 2e35 64,-294.56 935.5\n+000106b0: 362c 2d33 3131 2e36 3620 3836 322c 2d33 6,-311.66 862,-3\n+000106c0: 3330 2e33 3520 3832 312e 3534 2c2d 3334 30.35 821.54,-34\n+000106d0: 302e 3633 2038 3132 2e35 352c 2d33 3437 0.63 812.55,-347\n+000106e0: 2e32 3920 3737 322c 2d33 3537 2e32 3220 .29 772,-357.22 \n+000106f0: 3638 392e 3739 2c2d 3337 372e 3335 2036 689.79,-377.35 6\n+00010700: 3635 2e34 392c 2d33 3637 2e30 3420 3538 65.49,-367.04 58\n+00010710: 352c 2d33 3933 2e32 3220 3532 322e 3434 5,-393.22 522.44\n+00010720: 2c2d 3431 332e 3537 2035 3036 2e35 362c ,-413.57 506.56,\n+00010730: 2d34 3230 2e38 3720 3435 312c 2d34 3536 -420.87 451,-456\n+00010740: 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3634 2c2d 3531 332e 3738 2031 3230 322e 64,-513.78 1202.\n+00011180: 3931 2c2d 3531 382e 3931 2031 3139 382e 91,-518.91 1198.\n+00011190: 3836 2c2d 3530 392e 3132 2031 3139 332e 86,-509.12 1193.\n+000111a0: 3634 2c2d 3531 332e 3738 222f 3e0a 3c2f 64,-513.78\"/>.</\n+000111b0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000111c0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+000111d0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000111e0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+000111f0: 6e74 6961 6c64 796e 616d 6963 7320 2d2d ntialdynamics --\n+00011200: 3e0a 3c67 2069 643d 2265 6467 6531 3132 >.<g id=\"edge112\n+00011210: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00011220: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00011230: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+00011240: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00011250: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+00011260: 7469 616c 6479 6e61 6d69 6373 3c2f 7469 tialdynamics</ti\n+00011270: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00011280: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00011290: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+000112a0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+000112b0: 3d22 4d31 3131 362e 3838 2c2d 3237 342e =\"M1116.88,-274.\n+000112c0: 3436 4331 3136 372e 3631 2c2d 3236 342e 46C1167.61,-264.\n+000112d0: 3331 2031 3238 332e 3635 2c2d 3234 322e 31 1283.65,-242.\n+000112e0: 3337 2031 3335 352e 3133 2c2d 3232 392e 37 1355.13,-229.\n+000112f0: 3335 222f 3e0a 3c70 6f6c 7967 6f6e 2066 35\"/>.<polygon f\n+00011300: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+00011310: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+00011320: 6f69 6e74 733d 2231 3335 362e 3132 2c2d oints=\"1356.12,-\n+00011330: 3233 322e 3732 2031 3336 352e 3334 2c2d 232.72 1365.34,-\n+00011340: 3232 372e 3439 2031 3335 342e 3837 2c2d 227.49 1354.87,-\n+00011350: 3232 352e 3834 2031 3335 362e 3132 2c2d 225.84 1356.12,-\n+00011360: 3233 322e 3732 222f 3e0a 3c2f 673e 0a3c 232.72\"/>.</g>.<\n+00011370: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00011380: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00011390: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000113a0: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n+000113b0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3939 ->.<g id=\"edge99\n+000113c0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+000113d0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+000113e0: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+000113f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00011400: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+00011410: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b.....<\n+00011570: 6720 6964 3d22 6564 6765 3130 3722 2063 g id=\"edge107\" c\n+00011580: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000115a0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+000115b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000115c0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n+000115d0: 7279 3c2f 7469 746c 653e 0a3c 7061 7468 ry....\n+00011720: 0a3c 6720 6964 3d22 6564 6765 3131 3022 ..<\n+00011740: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00011750: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n+00011760: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00011770: 635f 6772 6f6d 6163 735f 6e62 6e78 6d3c c_gromacs_nbnxm<\n+00011780: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....<\n+000118d0: 6720 6964 3d22 6564 6765 3131 3622 2063 g id=\"edge116\" c\n+000118e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00011900: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00011910: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00011920: 6772 6f6d 6163 735f 636f 6d70 6174 3c2f gromacs_compat..\n+000119a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_\n+00011a90: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00011aa0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+00011ab0: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n+00011ac0: 7465 645f 666f 7263 6573 3c2f 7469 746c ted_forces</titl\n+00011ad0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011ae0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00011af0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00011b00: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00011b10: 4d31 3131 372e 3634 2c2d 3238 362e 3935 M1117.64,-286.95\n+00011b20: 4331 3135 352e 3737 2c2d 3239 352e 3631 C1155.77,-295.61\n+00011b30: 2031 3232 382e 3633 2c2d 3331 332e 3939 1228.63,-313.99\n+00011b40: 2031 3239 302c 2d33 3330 2e33 3520 3133 1290,-330.35 13\n+00011b50: 3333 2e32 322c 2d33 3431 2e38 3720 3133 33.22,-341.87 13\n+00011b60: 3433 2e31 392c 2d33 3438 2e31 3820 3133 43.19,-348.18 13\n+00011b70: 3837 2c2d 3335 372e 3232 2031 3434 342e 87,-357.22 1444.\n+00011b80: 3536 2c2d 3336 392e 3039 2031 3630 322e 56,-369.09 1602.\n+00011b90: 3831 2c2d 3335 362e 3839 2031 3634 392c 81,-356.89 1649,\n+00011ba0: 2d33 3933 2e32 3220 3137 3035 2e38 322c -393.22 1705.82,\n+00011bb0: 2d34 3337 2e39 3120 3137 3231 2e38 362c -437.91 1721.86,\n+00011bc0: 2d35 3239 2e33 2031 3732 322e 3438 2c2d -529.3 1722.48,-\n+00011bd0: 3537 312e 3731 222f 3e0a 3c70 6f6c 7967 571.71\"/>.<polyg\n+00011be0: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+00011bf0: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+00011c00: 6322 2070 6f69 6e74 733d 2231 3731 382e c\" points=\"1718.\n+00011c10: 3938 2c2d 3537 312e 3738 2031 3732 322e 98,-571.78 1722.\n+00011c20: 3239 2c2d 3538 312e 3834 2031 3732 352e 29,-581.84 1725.\n+00011c30: 3938 2c2d 3537 312e 3931 2031 3731 382e 98,-571.91 1718.\n+00011c40: 3938 2c2d 3537 312e 3738 222f 3e0a 3c2f 98,-571.78\"/>.</\n+00011c50: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00011c60: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n+00011c70: 7320 2d2d 3e0a 3c67 2069 643d 226e 6f64 s -->.<g id=\"nod\n+00011c80: 6534 3022 2063 6c61 7373 3d22 6e6f 6465 e40\" class=\"node\n+00011c90: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00011ca0: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+00011cb0: 6c65 733c 2f74 6974 6c65 3e0a 3c67 2069 les...tables\n+00011dd0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......\n+00011e50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00011e60: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+00011e70: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00011e80: 6163 735f 7461 626c 6573 3c2f 7469 746c acs_tables</titl\n+00011e90: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011ea0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00011eb0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00011ec0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00011ed0: 4d31 3036 342e 3533 2c2d 3237 372e 3539 M1064.53,-277.59\n+00011ee0: 4331 3030 332e 3737 2c2d 3237 322e 3134 C1003.77,-272.14\n+00011ef0: 2038 3533 2e35 362c 2d32 3537 2e30 3720 853.56,-257.07 \n+00011f00: 3733 302c 2d32 3331 2e34 3820 3732 362e 730,-231.48 726.\n+00011f10: 3734 2c2d 3233 302e 3820 3732 332e 3336 74,-230.8 723.36\n+00011f20: 2c2d 3233 302e 3032 2037 3139 2e39 392c ,-230.02 719.99,\n+00011f30: 2d32 3239 2e31 3722 2f3e 0a3c 706f 6c79 -229.17\"/>.<poly\n+00011f40: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n+00011f50: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n+00011f60: 6363 2220 706f 696e 7473 3d22 3732 302e cc\" points=\"720.\n+00011f70: 3632 2c2d 3232 352e 3731 2037 3130 2e30 62,-225.71 710.0\n+00011f80: 352c 2d32 3236 2e35 3120 3731 382e 3831 5,-226.51 718.81\n+00011f90: 2c2d 3233 322e 3438 2037 3230 2e36 322c ,-232.48 720.62,\n+00011fa0: 2d32 3235 2e37 3122 2f3e 0a3c 2f67 3e0a -225.71\"/>.</g>.\n+00011fb0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00011fc0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+00011fd0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00011fe0: 5f67 726f 6d61 6373 5f65 7761 6c64 202d _gromacs_ewald -\n+00011ff0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3130 ->.<g id=\"edge10\n+00012000: 3222 2063 6c61 7373 3d22 6564 6765 223e 2\" class=\"edge\">\n+00012010: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00012020: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00012030: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00012040: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+00012050: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d..<\n+000120c0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+000120d0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+000120e0: 706f 696e 7473 3d22 3136 3635 2e32 312c points=\"1665.21,\n+000120f0: 2d32 3235 2e39 3920 3136 3734 2e38 332c -225.99 1674.83,\n+00012100: 2d32 3231 2e35 3620 3136 3634 2e35 342c -221.56 1664.54,\n+00012110: 2d32 3139 2e30 3320 3136 3635 2e32 312c -219.03 1665.21,\n+00012120: 2d32 3235 2e39 3922 2f3e 0a3c 2f67 3e0a -225.99\"/>..\n+00012130: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00012170: 0a3c 6720 6964 3d22 6564 6765 3131 3422 ..<\n+00012190: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000121a0: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n+000121b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000121c0: 635f 6772 6f6d 6163 735f 696d 643c 2f74 c_gromacs_imd.\n+00012280: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+000122f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+00012360: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012370: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n+00012380: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00012390: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+000123a0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000123b0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+000123c0: 2220 643d 224d 3130 3938 2e37 372c 2d32 \" d=\"M1098.77,-2\n+000123d0: 3934 2e31 3643 3131 3031 2e38 362c 2d33 94.16C1101.86,-3\n+000123e0: 3130 2e32 3220 3130 3939 2e39 392c 2d33 10.22 1099.99,-3\n+000123f0: 3338 2e35 3520 3130 3836 2c2d 3335 372e 38.55 1086,-357.\n+00012400: 3232 2031 3036 352e 3235 2c2d 3338 342e 22 1065.25,-384.\n+00012410: 3920 3130 3334 2e39 332c 2d33 3633 2e36 9 1034.93,-363.6\n+00012420: 3420 3130 3137 2c2d 3339 332e 3232 2031 4 1017,-393.22 1\n+00012430: 3031 302e 3831 2c2d 3430 332e 3433 2031 010.81,-403.43 1\n+00012440: 3031 322e 3636 2c2d 3430 382e 3937 2031 012.66,-408.97 1\n+00012450: 3031 372c 2d34 3230 2e30 3920 3130 3532 017,-420.09 1052\n+00012460: 2e35 352c 2d35 3131 2e31 3420 3131 3033 .55,-511.14 1103\n+00012470: 2e34 362c 2d35 3036 2e37 3220 3131 3636 .46,-506.72 1166\n+00012480: 2c2d 3538 312e 3833 2031 3231 382e 3536 ,-581.83 1218.56\n+00012490: 2c2d 3634 342e 3936 2031 3237 352e 3434 ,-644.96 1275.44\n+000124a0: 2c2d 3732 332e 3931 2031 3239 382e 3332 ,-723.91 1298.32\n+000124b0: 2c2d 3736 312e 3332 222f 3e0a 3c70 6f6c ,-761.32\"/>.<pol\n+000124c0: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n+000124d0: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n+000124e0: 6e74 733d 2231 3239 352e 3532 2c2d 3736 nts=\"1295.52,-76\n+000124f0: 332e 3436 2031 3330 332e 362c 2d37 3730 3.46 1303.6,-770\n+00012500: 2e33 3120 3133 3031 2e35 352c 2d37 3539 .31 1301.55,-759\n+00012510: 2e39 3120 3132 3935 2e35 322c 2d37 3633 .91 1295.52,-763\n+00012520: 2e34 3622 2f3e 0a3c 2f67 3e0a 3c21 2d2d .46\"/>.</g>.<!--\n+00012530: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00012540: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n+00012550: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00012560: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00012570: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00012580: 3130 3822 2063 6c61 7373 3d22 6564 6765 108\" class=\"edge\n+00012590: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+000125a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+000125b0: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n+000125c0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+000125d0: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline</title\n+000125e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000125f0: 6e65 2220 7374 726f 6b65 3d22 626c 6163 ne\" stroke=\"blac\n+00012600: 6b22 2073 7472 6f6b 652d 6461 7368 6172 k\" stroke-dashar\n+00012610: 7261 793d 2235 2c32 2220 643d 224d 3130 ray=\"5,2\" d=\"M10\n+00012620: 3734 2e36 352c 2d32 3730 2e32 3843 3130 74.65,-270.28C10\n+00012630: 3539 2e33 372c 2d32 3631 2e33 3320 3130 59.37,-261.33 10\n+00012640: 3336 2e39 372c 2d32 3437 2e30 3820 3130 36.97,-247.08 10\n+00012650: 3230 2c2d 3233 312e 3438 2039 3832 2e33 20,-231.48 982.3\n+00012660: 362c 2d31 3936 2e38 3720 3938 392e 3333 6,-196.87 989.33\n+00012670: 2c2d 3137 312e 3835 2039 3438 2c2d 3134 ,-171.85 948,-14\n+00012680: 312e 3734 2039 3234 2e30 392c 2d31 3234 1.74 924.09,-124\n+00012690: 2e33 3220 3839 332e 3134 2c2d 3131 322e .32 893.14,-112.\n+000126a0: 3335 2038 3637 2e37 382c 2d31 3034 2e36 35 867.78,-104.6\n+000126b0: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.<polygon fi\n+000126c0: 6c6c 3d22 626c 6163 6b22 2073 7472 6f6b ll=\"black\" strok\n+000126d0: 653d 2262 6c61 636b 2220 706f 696e 7473 e=\"black\" points\n+000126e0: 3d22 3836 382e 3539 2c2d 3130 312e 3235 =\"868.59,-101.25\n+000126f0: 2038 3538 2e30 312c 2d31 3031 2e38 3320 858.01,-101.83 \n+00012700: 3836 362e 3634 2c2d 3130 372e 3938 2038 866.64,-107.98 8\n+00012710: 3638 2e35 392c 2d31 3031 2e32 3522 2f3e 68.59,-101.25\"/>\n+00012720: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00012730: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00012740: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+00012750: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+00012760: 7070 6c69 6564 5f66 6f72 6365 735f 6177 pplied_forces_aw\n+00012770: 6820 2d2d 3e0a 3c67 2069 643d 2265 6467 h -->.<g id=\"edg\n+00012780: 6531 3133 2220 636c 6173 733d 2265 6467 e113\" class=\"edg\n+00012790: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+000127a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000127b0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+000127c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+000127d0: 7070 6c69 6564 5f66 6f72 6365 735f 6177 pplied_forces_aw\n+000127e0: 683c 2f74 6974 6c65 3e0a 3c70 6174 6820 h.\n+00012a00: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+00012a70: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+00012ae0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00012af0: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n+00012b00: 655f 7372 635f 7465 7374 7574 696c 733c e_src_testutils<\n+00012b10: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00012b20: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00012b30: 3d22 7265 6422 2064 3d22 4d31 3132 302e =\"red\" d=\"M1120.\n+00012b40: 3533 2c2d 3238 312e 3638 4331 3330 352e 53,-281.68C1305.\n+00012b50: 3931 2c2d 3238 302e 3531 2032 3333 322c 91,-280.51 2332,\n+00012b60: 2d32 3739 2e37 2032 3333 322c 2d34 3035 -279.7 2332,-405\n+00012b70: 2e36 3620 3233 3332 2c2d 3635 392e 3134 .66 2332,-659.14\n+00012b80: 2032 3333 322c 2d36 3539 2e31 3420 3233 2332,-659.14 23\n+00012b90: 3332 2c2d 3635 392e 3134 2032 3333 322c 32,-659.14 2332,\n+00012ba0: 2d36 3934 2e32 3620 3233 3337 2e33 342c -694.26 2337.34,\n+00012bb0: 2d37 3034 2e36 3820 3233 3536 2c2d 3733 -704.68 2356,-73\n+00012bc0: 342e 3434 2032 3336 332e 3139 2c2d 3734 4.44 2363.19,-74\n+00012bd0: 352e 3932 2032 3337 332e 3733 2c2d 3735 5.92 2373.73,-75\n+00012be0: 362e 3534 2032 3338 332e 3336 2c2d 3736 6.54 2383.36,-76\n+00012bf0: 342e 3922 2f3e 0a3c 706f 6c79 676f 6e20 4.9\"/>.<polygon \n+00012c00: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n+00012c10: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n+00012c20: 3233 3831 2e32 312c 2d37 3637 2e36 3720 2381.21,-767.67 \n+00012c30: 3233 3931 2e31 352c 2d37 3731 2e33 3620 2391.15,-771.36 \n+00012c40: 3233 3835 2e36 382c 2d37 3632 2e32 3820 2385.68,-762.28 \n+00012c50: 3233 3831 2e32 312c 2d37 3637 2e36 3722 2381.21,-767.67\"\n+00012c60: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+00012c70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00012c80: 746f 6f6c 7320 2d2d 3e0a 3c67 2069 643d tools -->.<g id=\n+00012c90: 226e 6f64 6532 3122 2063 6c61 7373 3d22 \"node21\" class=\"\n+00012ca0: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n+00012cb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00012cc0: 5f74 6f6f 6c73 3c2f 7469 746c 653e 0a3c _tools.<\n+00012cd0: 656c 6c69 7073 6520 6669 6c6c 3d22 2362 ellipse fill=\"#b\n+00012ce0: 6662 6662 6622 2073 7472 6f6b 653d 2262 fbfbf\" stroke=\"b\n+00012cf0: 6c61 636b 2220 6378 3d22 3136 3436 2220 lack\" cx=\"1646\" \n+00012d00: 6379 3d22 2d31 3136 312e 3122 2072 783d cy=\"-1161.1\" rx=\n+00012d10: 2232 3722 2072 793d 2231 332e 3337 222f \"27\" ry=\"13.37\"/\n+00012d20: 3e0a 3c74 6578 7420 7465 7874 2d61 6e63 >.tools\n+00012d80: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ..\n+00012dd0: 0a3c 6720 6964 3d22 6564 6765 3132 3122 ..<\n+00012df0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00012e00: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n+00012e10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00012e20: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+00012e30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n+00012fb0: 5f73 7263 5f67 726f 6d61 6373 5f74 6f6f _src_gromacs_too\n+00012fc0: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n+00012fd0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00012fe0: 7275 6e3c 2f74 6974 6c65 3e0a 3c70 6174 run...\n+00013160: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n+000131d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000131e0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+000131f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00013200: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n+00013210: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n+00013430: 3c67 2069 643d 2265 6467 6531 3233 2220 .module_src_\n+00013460: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00013470: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00013480: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib......modul\n+00013730: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+00013740: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+00013750: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00013760: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib...\n+000138f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mo\n+00013960: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00013970: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+00013980: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00013990: 735f 7472 616a 6563 746f 7279 3c2f 7469 s_trajectory</ti\n+000139a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000139b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+000139c0: 6266 6266 6266 2220 643d 224d 3136 3139 bfbfbf\" d=\"M1619\n+000139d0: 2e31 322c 2d31 3135 392e 3633 4331 3431 .12,-1159.63C141\n+000139e0: 342e 3836 2c2d 3131 3536 2e30 3320 3131 4.86,-1156.03 11\n+000139f0: 342e 3336 2c2d 3131 3332 2e33 3320 3830 4.36,-1132.33 80\n+00013a00: 2c2d 3131 3131 2e36 3620 3436 2e39 372c ,-1111.66 46.97,\n+00013a10: 2d31 3039 312e 3820 3337 2c2d 3130 3734 -1091.8 37,-1074\n+00013a20: 2e39 2033 372c 2d31 3033 362e 3336 2033 .9 37,-1036.36 3\n+00013a30: 372c 2d31 3033 362e 3336 2033 372c 2d31 7,-1036.36 37,-1\n+00013a40: 3033 362e 3336 2033 372c 2d37 3230 2e30 036.36 37,-720.0\n+00013a50: 3120 3337 2c2d 3630 352e 3936 2039 372c 1 37,-605.96 97,\n+00013a60: 2d35 3834 2e35 3720 3937 2c2d 3437 302e -584.57 97,-470.\n+00013a70: 3533 2039 372c 2d34 3730 2e35 3320 3937 53 97,-470.53 97\n+00013a80: 2c2d 3437 302e 3533 2039 372c 2d34 3035 ,-470.53 97,-405\n+00013a90: 2e36 3620 3937 2c2d 3332 352e 3834 2031 .66 97,-325.84 1\n+00013aa0: 3832 2e34 2c2d 3236 332e 3034 2032 3238 82.4,-263.04 228\n+00013ab0: 2e34 322c 2d32 3335 222f 3e0a 3c70 6f6c .42,-235\"/>.<pol\n+00013ac0: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+00013ad0: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+00013ae0: 6662 6622 2070 6f69 6e74 733d 2232 3330 fbf\" points=\"230\n+00013af0: 2e32 352c 2d32 3337 2e39 3820 3233 372e .25,-237.98 237.\n+00013b00: 3036 2c2d 3232 392e 3836 2032 3236 2e36 06,-229.86 226.6\n+00013b10: 382c 2d32 3331 2e39 3720 3233 302e 3235 8,-231.97 230.25\n+00013b20: 2c2d 3233 372e 3938 222f 3e0a 3c2f 673e ,-237.98\"/>.</g>\n+00013b30: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00013b40: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n+00013b50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00013b60: 635f 6772 6f6d 6163 735f 6666 7420 2d2d c_gromacs_fft --\n+00013b70: 3e0a 3c67 2069 643d 2265 6467 6531 3230 >.<g id=\"edge120\n+00013b80: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00013b90: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00013ba0: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+00013bb0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00013bc0: 7263 5f67 726f 6d61 6373 5f66 6674 3c2f rc_gromacs_fft</\n+00013bd0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00013be0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00013bf0: 2223 6266 6266 6266 2220 643d 224d 3136 \"#bfbfbf\" d=\"M16\n+00013c00: 3733 2e31 362c 2d31 3136 302e 3337 4331 73.16,-1160.37C1\n+00013c10: 3737 342e 3538 2c2d 3131 3631 2032 3133 774.58,-1161 213\n+00013c20: 302e 342c 2d31 3135 392e 3636 2032 3233 0.4,-1159.66 223\n+00013c30: 312c 2d31 3131 312e 3636 2032 3237 322e 1,-1111.66 2272.\n+00013c40: 3739 2c2d 3130 3931 2e37 3220 3233 3033 79,-1091.72 2303\n+00013c50: 2c2d 3130 3832 2e36 3620 3233 3033 2c2d ,-1082.66 2303,-\n+00013c60: 3130 3336 2e33 3620 3233 3033 2c2d 3130 1036.36 2303,-10\n+00013c70: 3336 2e33 3620 3233 3033 2c2d 3130 3336 36.36 2303,-1036\n+00013c80: 2e33 3620 3233 3033 2c2d 3436 382e 3533 .36 2303,-468.53\n+00013c90: 2032 3330 332c 2d33 3437 2e38 3320 3233 2303,-347.83 23\n+00013ca0: 3130 2e38 342c 2d33 3031 2e35 3920 3232 10.84,-301.59 22\n+00013cb0: 3339 2c2d 3230 342e 3631 2032 3232 362e 39,-204.61 2226.\n+00013cc0: 3231 2c2d 3138 372e 3335 2032 3230 352e 21,-187.35 2205.\n+00013cd0: 3238 2c2d 3137 352e 3133 2032 3138 372e 28,-175.13 2187.\n+00013ce0: 3737 2c2d 3136 372e 3238 222f 3e0a 3c70 77,-167.28\"/>.<p\n+00013cf0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00013d00: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+00013d10: 6662 6662 6622 2070 6f69 6e74 733d 2232 fbfbf\" points=\"2\n+00013d20: 3138 392e 3034 2c2d 3136 342e 3032 2032 189.04,-164.02 2\n+00013d30: 3137 382e 3436 2c2d 3136 332e 3337 2032 178.46,-163.37 2\n+00013d40: 3138 362e 3332 2c2d 3137 302e 3437 2032 186.32,-170.47 2\n+00013d50: 3138 392e 3034 2c2d 3136 342e 3032 222f 189.04,-164.02\"/\n+00013d60: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00013d70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00013d80: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n+00013d90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00013da0: 6c69 7374 6564 5f66 6f72 6365 7320 2d2d listed_forces --\n+00013db0: 3e0a 3c67 2069 643d 2265 6467 6531 3239 >.<g id=\"edge129\n+00013dc0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00013dd0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00013de0: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+00013df0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00013e00: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n+00013e10: 645f 666f 7263 6573 3c2f 7469 746c 653e d_forces\n+00013e20: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mod\n+00014040: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014050: 746f 6f6c 7326 2334 353b 2667 743b 6d6f tools->mo\n+00014060: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014070: 5f67 6d78 7072 6570 726f 6365 7373 3c2f _gmxpreprocess</\n+00014080: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00014090: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000140a0: 2223 6266 6266 6266 2220 643d 224d 3136 \"#bfbfbf\" d=\"M16\n+000140b0: 3236 2e39 342c 2d31 3135 312e 3543 3136 26.94,-1151.5C16\n+000140c0: 3035 2e38 312c 2d31 3134 312e 3937 2031 05.81,-1141.97 1\n+000140d0: 3537 312e 3237 2c2d 3131 3236 2e34 2031 571.27,-1126.4 1\n+000140e0: 3534 352e 3338 2c2d 3131 3134 2e37 3322 545.38,-1114.73\"\n+000140f0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00014100: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00014110: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+00014120: 7473 3d22 3135 3436 2e34 382c 2d31 3131 ts=\"1546.48,-111\n+00014130: 312e 3338 2031 3533 352e 3932 2c2d 3131 1.38 1535.92,-11\n+00014140: 3130 2e34 3620 3135 3433 2e36 2c2d 3131 10.46 1543.6,-11\n+00014150: 3137 2e37 3620 3135 3436 2e34 382c 2d31 17.76 1546.48,-1\n+00014160: 3131 312e 3338 222f 3e0a 3c2f 673e 0a3c 111.38\"/>.</g>.<\n+00014170: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00014180: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+00014190: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000141a0: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n+000141b0: 3e0a 3c67 2069 643d 2265 6467 6531 3139 >.<g id=\"edge119\n+000141c0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+000141d0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+000141e0: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+000141f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00014200: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n+00014210: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modu\n+00014400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00014410: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n+00014420: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014430: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+00014440: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n+00014530: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+000145f0: 0a3c 6720 6964 3d22 6564 6765 3131 3822 ..<\n+00014610: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00014620: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n+00014630: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00014640: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00014650: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline....<\n+00014820: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00014830: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+00014840: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+00014850: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014860: 5f6d 6472 756e 7574 696c 6974 7920 2d2d _mdrunutility --\n+00014870: 3e0a 3c67 2069 643d 2265 6467 6531 3338 >..\n+00014890: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000148a0: 635f 6772 6f6d 6163 735f 7461 736b 6173 c_gromacs_taskas\n+000148b0: 7369 676e 6d65 6e74 2623 3435 3b26 6774 signment->\n+000148c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000148d0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+000148e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+00014a20: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....mo\n+00014b10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014b20: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n+00014b30: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00014b40: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n+00014b50: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are......module_src_gr\n+00014cc0: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n+00014cd0: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n+00014ce0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014cf0: 6770 755f 7574 696c 733c 2f74 6974 6c65 gpu_utils.....\n+00014ed0: 3c67 2069 643d 2265 6467 6531 3335 2220 .module_src_\n+00014f00: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+00014f10: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n+00014f20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014f30: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n+00014f40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n+000150c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000150d0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+000150e0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+000150f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00015100: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->..\n+00015130: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015140: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n+00015150: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n+00015160: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00015170: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.\n+00015210: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+000152e0: 0a3c 6720 6964 3d22 6564 6765 3133 3022 ..<\n+00015300: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00015310: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n+00015320: 6967 6e6d 656e 7426 2334 353b 2667 743b ignment->\n+00015330: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015340: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n+00015350: 6d69 6373 3c2f 7469 746c 653e 0a3c 7061 mics.....\n+000154a0: 3c67 2069 643d 2265 6467 6531 3336 2220 .module_src_\n+000154d0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+000154e0: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n+000154f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015500: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+00015510: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......\n+00015690: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000156a0: 635f 6772 6f6d 6163 735f 7461 736b 6173 c_gromacs_taskas\n+000156b0: 7369 676e 6d65 6e74 2623 3435 3b26 6774 signment->\n+000156c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000156d0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+000156e0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......modu\n+000158e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000158f0: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n+00015900: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00015910: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald</\n+00015920: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00015930: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00015940: 2223 3238 3266 6363 2220 643d 224d 3138 \"#282fcc\" d=\"M18\n+00015950: 3534 2e35 342c 2d33 3330 2e32 3643 3138 54.54,-330.26C18\n+00015960: 3433 2e31 382c 2d33 3134 2e31 3520 3138 43.18,-314.15 18\n+00015970: 3231 2e36 352c 2d32 3836 2e30 3320 3137 21.65,-286.03 17\n+00015980: 3938 2c2d 3236 372e 3438 2031 3737 382e 98,-267.48 1778.\n+00015990: 3434 2c2d 3235 322e 3134 2031 3735 332e 44,-252.14 1753.\n+000159a0: 3235 2c2d 3233 392e 3536 2031 3733 332e 25,-239.56 1733.\n+000159b0: 3733 2c2d 3233 312e 3037 222f 3e0a 3c70 73,-231.07\"/>.<p\n+000159c0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+000159d0: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+000159e0: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+000159f0: 3733 342e 3935 2c2d 3232 372e 3739 2031 734.95,-227.79 1\n+00015a00: 3732 342e 3337 2c2d 3232 372e 3133 2031 724.37,-227.13 1\n+00015a10: 3733 322e 3233 2c2d 3233 342e 3234 2031 732.23,-234.24 1\n+00015a20: 3733 342e 3935 2c2d 3232 372e 3739 222f 734.95,-227.79\"/\n+00015a30: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00015a40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00015a50: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n+00015a60: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00015a70: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00015a80: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00015a90: 3133 3422 2063 6c61 7373 3d22 6564 6765 134\" class=\"edge\n+00015aa0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00015ab0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+00015ac0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n+00015ad0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015ae0: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n+00015af0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00015b00: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00015b10: 2223 6266 6266 6266 2220 643d 224d 3138 \"#bfbfbf\" d=\"M18\n+00015b20: 3135 2e30 382c 2d33 3532 2e30 3643 3137 15.08,-352.06C17\n+00015b30: 3130 2e30 382c 2d33 3731 2031 3436 392c 10.08,-371 1469,\n+00015b40: 2d34 3332 2e31 3420 3134 3639 2c2d 3539 -432.14 1469,-59\n+00015b50: 342e 3237 2031 3436 392c 2d36 3539 2e31 4.27 1469,-659.1\n+00015b60: 3420 3134 3639 2c2d 3635 392e 3134 2031 4 1469,-659.14 1\n+00015b70: 3436 392c 2d36 3539 2e31 3420 3134 3639 469,-659.14 1469\n+00015b80: 2c2d 3639 332e 3236 2031 3437 362e 3539 ,-693.26 1476.59\n+00015b90: 2c2d 3730 382e 3836 2031 3435 342c 2d37 ,-708.86 1454,-7\n+00015ba0: 3334 2e34 3420 3134 3239 2e31 392c 2d37 34.44 1429.19,-7\n+00015bb0: 3632 2e35 3220 3133 3837 2e37 322c 2d37 62.52 1387.72,-7\n+00015bc0: 3734 2e33 3720 3133 3535 2e33 2c2d 3737 74.37 1355.3,-77\n+00015bd0: 392e 3335 222f 3e0a 3c70 6f6c 7967 6f6e 9.35\"/>.<polygon\n+00015be0: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+00015bf0: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n+00015c00: 2070 6f69 6e74 733d 2231 3335 342e 3536 points=\"1354.56\n+00015c10: 2c2d 3737 352e 3932 2031 3334 352e 3133 ,-775.92 1345.13\n+00015c20: 2c2d 3738 302e 3733 2031 3335 352e 3531 ,-780.73 1355.51\n+00015c30: 2c2d 3738 322e 3835 2031 3335 342e 3536 ,-782.85 1354.56\n+00015c40: 2c2d 3737 352e 3932 222f 3e0a 3c2f 673e ,-775.92\"/>.</g>\n+00015c50: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00015c60: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00015c70: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+00015c80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015c90: 6373 5f6d 6472 756e 7574 696c 6974 7920 cs_mdrunutility \n+00015ca0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00015cb0: 3434 2220 636c 6173 733d 2265 6467 6522 44\" class=\"edge\"\n+00015cc0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00015cd0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00015ce0: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+00015cf0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00015d00: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+00015d10: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......mod\n+00015f60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015f70: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+00015f80: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00015f90: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+00015fa0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+00016190: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000161a0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+000161b0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000161c0: 7372 635f 6772 6f6d 6163 735f 6d64 7370 src_gromacs_mdsp\n+000161d0: 616e 3c2f 7469 746c 653e 0a3c 7061 7468 an.....\n+00016320: 3c67 2069 643d 2265 6467 6531 3532 2220 .module_src_\n+00016350: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+00016360: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+00016370: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016380: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n+00016390: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n+000164f0: 6720 6964 3d22 6564 6765 3134 3522 2063 g id=\"edge145\" c\n+00016500: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00016520: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00016530: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00016540: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00016550: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+00016560: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+00016720: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+00016730: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+00016740: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00016750: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+00016760: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00016770: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00016780: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00016790: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+000167a0: 2064 3d22 4d37 3334 2e31 352c 2d33 3335 d=\"M734.15,-335\n+000167b0: 2e30 3343 3734 332e 3333 2c2d 3333 332e .03C743.33,-333.\n+000167c0: 3434 2037 3532 2e39 382c 2d33 3331 2e38 44 752.98,-331.8\n+000167d0: 2037 3632 2c2d 3333 302e 3335 2038 3638 762,-330.35 868\n+000167e0: 2e32 352c 2d33 3133 2e32 3520 3939 342e .25,-313.25 994.\n+000167f0: 3134 2c2d 3239 352e 3435 2031 3035 352e 14,-295.45 1055.\n+00016800: 3137 2c2d 3238 362e 3938 222f 3e0a 3c70 17,-286.98\"/>.<p\n+00016810: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+00016820: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+00016830: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+00016840: 3035 362e 3032 2c2d 3239 302e 3420 3130 056.02,-290.4 10\n+00016850: 3635 2e34 342c 2d32 3835 2e35 3620 3130 65.44,-285.56 10\n+00016860: 3535 2e30 362c 2d32 3833 2e34 3620 3130 55.06,-283.46 10\n+00016870: 3536 2e30 322c 2d32 3930 2e34 222f 3e0a 56.02,-290.4\"/>.\n+00016880: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00016890: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+000168a0: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+000168b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000168c0: 726f 6d61 6373 5f6f 7074 696f 6e73 202d romacs_options -\n+000168d0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3134 ->.<g id=\"edge14\n+000168e0: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n+000168f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00016900: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00016910: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+00016920: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00016930: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n+00016940: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00016950: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n+00016960: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n+00016970: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00016980: 4d36 3935 2e31 372c 2d33 3330 2e31 3843 M695.17,-330.18C\n+00016990: 3730 312e 3839 2c2d 3330 392e 3634 2037 701.89,-309.64 7\n+000169a0: 3135 2e33 362c 2d32 3637 2e35 3920 3732 15.36,-267.59 72\n+000169b0: 352c 2d32 3331 2e34 3820 3734 322e 3935 5,-231.48 742.95\n+000169c0: 2c2d 3136 342e 3235 2037 3232 2e38 382c ,-164.25 722.88,\n+000169d0: 2d31 3337 2e37 3320 3736 302c 2d37 382e -137.73 760,-78.\n+000169e0: 3837 2037 3638 2e33 362c 2d36 352e 3632 87 768.36,-65.62\n+000169f0: 2037 3831 2e36 352c 2d35 342e 3434 2037 781.65,-54.44 7\n+00016a00: 3933 2e36 392c 2d34 362e 3137 222f 3e0a 93.69,-46.17\"/>.\n+00016a10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 <polygon fill=\"b\n+00016a20: 6c61 636b 2220 7374 726f 6b65 3d22 626c lack\" stroke=\"bl\n+00016a30: 6163 6b22 2070 6f69 6e74 733d 2237 3935 ack\" points=\"795\n+00016a40: 2e36 372c 2d34 392e 3036 2038 3032 2e31 .67,-49.06 802.1\n+00016a50: 352c 2d34 302e 3638 2037 3931 2e38 362c 5,-40.68 791.86,\n+00016a60: 2d34 332e 3139 2037 3935 2e36 372c 2d34 -43.19 795.67,-4\n+00016a70: 392e 3036 222f 3e0a 3c2f 673e 0a3c 212d 9.06\"/>.</g>.<!-\n+00016a80: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00016a90: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00016aa0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+00016ab0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00016ac0: 6d78 6c69 6220 2d2d 3e0a 3c67 2069 643d mxlib -->.<g id=\n+00016ad0: 2265 6467 6531 3437 2220 636c 6173 733d \"edge147\" class=\n+00016ae0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00016af0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016b00: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+00016b10: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00016b20: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+00016b30: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.\n+00016c20: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n+00016d10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+00016d20: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+00016d30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00016d40: 5f67 726f 6d61 6373 5f63 6f6d 7061 743c _gromacs_compat<\n+00016d50: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00016d60: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00016d70: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00016d80: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00016d90: 2220 643d 224d 3731 352e 382c 2d33 3331 \" d=\"M715.8,-331\n+00016da0: 2e36 3143 3735 372e 3933 2c2d 3331 322e .61C757.93,-312.\n+00016db0: 3739 2038 3431 2e39 312c 2d32 3735 2e39 79 841.91,-275.9\n+00016dc0: 3820 3837 332c 2d32 3637 2e34 3820 3937 8 873,-267.48 97\n+00016dd0: 362e 3738 2c2d 3233 392e 3120 3131 3033 6.78,-239.1 1103\n+00016de0: 2e31 392c 2d32 3236 2e36 3620 3131 3638 .19,-226.66 1168\n+00016df0: 2e37 362c 2d32 3231 2e38 222f 3e0a 3c70 .76,-221.8\"/>.<p\n+00016e00: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+00016e10: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+00016e20: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+00016e30: 3136 392e 3431 2c2d 3232 352e 3236 2031 169.41,-225.26 1\n+00016e40: 3137 392e 3133 2c2d 3232 312e 3035 2031 179.13,-221.05 1\n+00016e50: 3136 382e 3931 2c2d 3231 382e 3238 2031 168.91,-218.28 1\n+00016e60: 3136 392e 3431 2c2d 3232 352e 3236 222f 169.41,-225.26\"/\n+00016e70: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00016e80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+00016e90: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+00016ea0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00016eb0: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+00016ec0: 726f 6365 7373 202d 2d3e 0a3c 6720 6964 rocess -->.<g id\n+00016ed0: 3d22 6564 6765 3134 3622 2063 6c61 7373 =\"edge146\" class\n+00016ee0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00016ef0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016f00: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+00016f10: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00016f20: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00016f30: 7072 6570 726f 6365 7373 3c2f 7469 746c preprocess</titl\n+00016f40: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00016f50: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n+00016f60: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n+00016f70: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00016f80: 4d37 3436 2e34 322c 2d33 3436 2e37 3743 M746.42,-346.77C\n+00016f90: 3931 392e 3438 2c2d 3335 342e 3320 3134 919.48,-354.3 14\n+00016fa0: 3433 2e37 2c2d 3338 372e 3738 2031 3533 43.7,-387.78 153\n+00016fb0: 342c 2d35 3138 2e39 3620 3136 3236 2e33 4,-518.96 1626.3\n+00016fc0: 342c 2d36 3533 2e31 3120 3130 3130 2e32 4,-653.11 1010.2\n+00016fd0: 342c 2d37 3437 2e32 3220 3837 322c 2d38 4,-747.22 872,-8\n+00016fe0: 3333 2e33 3120 3739 382e 3733 2c2d 3837 33.31 798.73,-87\n+00016ff0: 382e 3934 2037 3630 2e32 342c 2d38 3830 8.94 760.24,-880\n+00017000: 2e37 3120 3732 342c 2d39 3539 2e30 3520 .71 724,-959.05 \n+00017010: 3731 382e 3939 2c2d 3936 392e 3839 2037 718.99,-969.89 7\n+00017020: 3232 2e39 372c 2d39 3734 2e30 3220 3732 22.97,-974.02 72\n+00017030: 342c 2d39 3835 2e39 3220 3732 362e 3435 4,-985.92 726.45\n+00017040: 2c2d 3130 3134 2e31 3820 3731 332e 3836 ,-1014.18 713.86\n+00017050: 2c2d 3130 3239 2e38 3720 3733 352c 2d31 ,-1029.87 735,-1\n+00017060: 3034 382e 3739 2037 3837 2e30 322c 2d31 048.79 787.02,-1\n+00017070: 3039 352e 3334 2031 3236 312e 3635 2c2d 095.34 1261.65,-\n+00017080: 3130 3938 2e32 3920 3134 3431 2e39 352c 1098.29 1441.95,\n+00017090: 2d31 3039 372e 3722 2f3e 0a3c 706f 6c79 -1097.7\"/>.<poly\n+000170a0: 676f 6e20 6669 6c6c 3d22 2332 6363 6332 gon fill=\"#2ccc2\n+000170b0: 3822 2073 7472 6f6b 653d 2223 3263 6363 8\" stroke=\"#2ccc\n+000170c0: 3238 2220 706f 696e 7473 3d22 3134 3432 28\" points=\"1442\n+000170d0: 2e31 322c 2d31 3130 312e 3220 3134 3532 .12,-1101.2 1452\n+000170e0: 2e31 312c 2d31 3039 372e 3637 2031 3434 .11,-1097.67 144\n+000170f0: 322e 312c 2d31 3039 342e 3220 3134 3432 2.1,-1094.2 1442\n+00017100: 2e31 322c 2d31 3130 312e 3222 2f3e 0a3c .12,-1101.2\"/>.<\n+00017110: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00017120: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00017130: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+00017140: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00017150: 6f6d 6163 735f 6577 616c 6420 2d2d 3e0a omacs_ewald -->.\n+00017160: 3c67 2069 643d 2265 6467 6531 3531 2220 <g id=\"edge151\" \n+00017170: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00017180: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00017190: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+000171a0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+000171b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000171c0: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n+000171d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+000172f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..<\n+00017340: 6720 6964 3d22 6564 6765 3134 3222 2063 g id=\"edge142\" c\n+00017350: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017370: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00017380: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00017390: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000173a0: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n+000173b0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+000174c0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n+000175b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000175c0: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+000175d0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000175e0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+000175f0: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+00017600: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n+00017740: 0a3c 6720 6964 3d22 6e6f 6465 3234 2220 ..module_src_\n+00017770: 6772 6f6d 6163 735f 6c69 6e65 6172 616c gromacs_linearal\n+00017780: 6765 6272 613c 2f74 6974 6c65 3e0a 3c65 gebra..linea\n+00017840: 7261 6c67 6562 7261 3c2f 7465 7874 3e0a ralgebra.\n+00017850: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+000178d0: 6d61 6373 5f72 6573 7472 6169 6e74 2623 macs_restraint&#\n+000178e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000178f0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+00017900: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n+00017c90: 6720 6964 3d22 6564 6765 3135 3522 2063 g id=\"edge155\" c\n+00017ca0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017cc0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n+00017cd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00017ce0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00017cf0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes.....\n+00017e30: 3c67 2069 643d 226e 6f64 6532 3622 2063 .module_src_g\n+00017e60: 726f 6d61 6373 5f73 656c 6563 7469 6f6e romacs_selection\n+00017e70: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ..\n+00017ee0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .sele\n+00017f90: 6374 696f 6e3c 2f74 6578 743e 0a3c 2f61 ction......module_\n+00018020: 7372 635f 6772 6f6d 6163 735f 7365 6c65 src_gromacs_sele\n+00018030: 6374 696f 6e26 2334 353b 2667 743b 6d6f ction->mo\n+00018040: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018050: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n+00018060: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modul\n+00018220: 655f 7372 635f 6772 6f6d 6163 735f 7365 e_src_gromacs_se\n+00018230: 6c65 6374 696f 6e26 2334 353b 2667 743b lection->\n+00018240: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018250: 6373 5f6f 6e6c 696e 6568 656c 703c 2f74 cs_onlinehelp</t\n+00018260: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00018270: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00018280: 2332 3832 6663 6322 2064 3d22 4d32 3232 #282fcc\" d=\"M222\n+00018290: 392c 2d37 382e 3639 4332 3232 392c 2d37 9,-78.69C2229,-7\n+000182a0: 312e 3335 2032 3232 392c 2d36 312e 3836 1.35 2229,-61.86\n+000182b0: 2032 3232 392c 2d35 332e 3235 222f 3e0a 2229,-53.25\"/>.\n+000182c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+000182d0: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+000182e0: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+000182f0: 2232 3233 322e 352c 2d35 332e 3033 2032 \"2232.5,-53.03 2\n+00018300: 3232 392c 2d34 332e 3033 2032 3232 352e 229,-43.03 2225.\n+00018310: 352c 2d35 332e 3033 2032 3233 322e 352c 5,-53.03 2232.5,\n+00018320: 2d35 332e 3033 222f 3e0a 3c2f 673e 0a3c -53.03\"/>.</g>.<\n+00018330: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00018340: 726f 6d61 6373 5f73 656c 6563 7469 6f6e romacs_selection\n+00018350: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00018360: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+00018370: 6f6e 7320 2d2d 3e0a 3c67 2069 643d 2265 ons -->.<g id=\"e\n+00018380: 6467 6531 3536 2220 636c 6173 733d 2265 dge156\" class=\"e\n+00018390: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000183a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000183b0: 7365 6c65 6374 696f 6e26 2334 353b 2667 selection-&g\n+000183c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000183d0: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n+000183e0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000183f0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00018400: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+00018410: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00018420: 3d22 4d32 3139 392e 3139 2c2d 3833 2e33 =\"M2199.19,-83.3\n+00018430: 3743 3231 3931 2e33 382c 2d38 312e 3539 7C2191.38,-81.59\n+00018440: 2032 3138 322e 3932 2c2d 3739 2e39 3120 2182.92,-79.91 \n+00018450: 3231 3735 2c2d 3738 2e38 3720 3139 3133 2175,-78.87 1913\n+00018460: 2e31 312c 2d34 342e 3335 2031 3036 382e .11,-44.35 1068.\n+00018470: 3439 2c2d 3333 2e31 3220 3836 352e 3238 49,-33.12 865.28\n+00018480: 2c2d 3330 2e38 3822 2f3e 0a3c 706f 6c79 ,-30.88\"/>.<poly\n+00018490: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n+000184a0: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n+000184b0: 6363 2220 706f 696e 7473 3d22 3836 352e cc\" points=\"865.\n+000184c0: 3033 2c2d 3237 2e33 3820 3835 342e 3939 03,-27.38 854.99\n+000184d0: 2c2d 3330 2e37 3720 3836 342e 3935 2c2d ,-30.77 864.95,-\n+000184e0: 3334 2e33 3820 3836 352e 3033 2c2d 3237 34.38 865.03,-27\n+000184f0: 2e33 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d .38\"/>.</g>.<!--\n+00018500: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00018510: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+00018520: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n+00018530: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018540: 5f6d 6472 756e 7574 696c 6974 7920 2d2d _mdrunutility --\n+00018550: 3e0a 3c67 2069 643d 2265 6467 6531 3634 >.<g id=\"edge164\n+00018560: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00018570: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00018580: 635f 6772 6f6d 6163 735f 6573 7365 6e74 c_gromacs_essent\n+00018590: 6961 6c64 796e 616d 6963 7326 2334 353b ialdynamics-\n+000185a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000185b0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+000185c0: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity...\n+00018770: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n+000187f0: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n+00018800: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n+00018810: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00018820: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+00018830: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+00018a50: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n+00018ad0: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n+00018ae0: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n+00018af0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00018b00: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+00018b10: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00018c60: 0a3c 6720 6964 3d22 6564 6765 3136 3322 ..<\n+00018c80: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00018c90: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n+00018ca0: 616c 6479 6e61 6d69 6373 2623 3435 3b26 aldynamics-&\n+00018cb0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00018cc0: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib...\n+00018db0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n+00018e30: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n+00018e40: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n+00018e50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00018e60: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00018e70: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+00018fd0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018fe0: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n+00018ff0: 6963 7326 2334 353b 2667 743b 6d6f 6475 ics->modu\n+00019000: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00019010: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00019020: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00019030: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00019040: 2220 643d 224d 3134 3137 2e30 342c 2d32 \" d=\"M1417.04,-2\n+00019050: 3331 2e36 3443 3134 3235 2e33 332c 2d32 31.64C1425.33,-2\n+00019060: 3835 2e37 3920 3134 3533 2e38 2c2d 3530 85.79 1453.8,-50\n+00019070: 332e 3637 2031 3430 352c 2d36 3731 2e35 3.67 1405,-671.5\n+00019080: 3720 3133 3935 2e38 392c 2d37 3032 2e39 7 1395.89,-702.9\n+00019090: 3220 3133 3838 2e33 372c 2d37 3039 2e37 2 1388.37,-709.7\n+000190a0: 3620 3133 3637 2c2d 3733 342e 3434 2031 6 1367,-734.44 1\n+000190b0: 3335 362e 3938 2c2d 3734 362e 3032 2031 356.98,-746.02 1\n+000190c0: 3334 332e 3938 2c2d 3735 372e 3031 2031 343.98,-757.01 1\n+000190d0: 3333 322e 3734 2c2d 3736 352e 3539 222f 332.74,-765.59\"/\n+000190e0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >....\n+000191b0: 3c67 2069 643d 2265 6467 6531 3539 2220 .module_src_\n+000191e0: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n+000191f0: 6c64 796e 616d 6963 7326 2334 353b 2667 ldynamics-&g\n+00019200: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00019210: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00019220: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+000192d0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 ....\n+000193b0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000193c0: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+000193d0: 7273 696d 756c 6174 6f72 2623 3435 3b26 rsimulator-&\n+000193e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000193f0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+00019400: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty...<\n+00019580: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+000197e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000197f0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+00019800: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00019810: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00019820: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+00019890: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+000198a0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+000198b0: 706f 696e 7473 3d22 3136 3230 2e31 372c points=\"1620.17,\n+000198c0: 2d34 3536 2e32 3920 3136 3131 2e34 2c2d -456.29 1611.4,-\n+000198d0: 3436 322e 3234 2031 3632 312e 3937 2c2d 462.24 1621.97,-\n+000198e0: 3436 332e 3035 2031 3632 302e 3137 2c2d 463.05 1620.17,-\n+000198f0: 3435 362e 3239 222f 3e0a 3c2f 673e 0a3c 456.29\"/>..<\n+00019900: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00019910: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+00019920: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+00019930: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00019940: 6373 5f72 616e 646f 6d20 2d2d 3e0a 3c67 cs_random -->..module_src_gr\n+00019980: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00019990: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+000199a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000199b0: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n+000199c0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n+00019b80: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+00019b90: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+00019ba0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00019bb0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+00019bc0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls......module_src_gr\n+00019d40: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00019d50: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00019d60: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019d70: 735f 7075 6c6c 696e 673c 2f74 6974 6c65 s_pulling...\n+00019ed0: 3c2f 673e 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1,-634.29 1789.5\n+0001a7b0: 312c 2d36 3434 2e34 3220 3137 3933 2e34 1,-644.42 1793.4\n+0001a7c0: 312c 2d36 3334 2e35 3720 3137 3836 2e34 1,-634.57 1786.4\n+0001a7d0: 312c 2d36 3334 2e32 3922 2f3e 0a3c 2f67 1,-634.29\"/>.</g\n+0001a7e0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0001a7f0: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+0001a800: 7273 696d 756c 6174 6f72 2623 3435 3b26 rsimulator-&\n+0001a810: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001a820: 6f6d 6163 735f 636f 6d70 6174 202d 2d3e omacs_compat -->\n+0001a830: 0a3c 6720 6964 3d22 6564 6765 3137 3022 .<g id=\"edge170\"\n+0001a840: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001a850: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001a860: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0001a870: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0001a880: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001a890: 6d61 6373 5f63 6f6d 7061 743c 2f74 6974 macs_compat</tit\n+0001a8a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001a8b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0001a8c0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0001a8d0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001a8e0: 224d 3137 3837 2e35 382c 2d33 3933 2e33 \"M1787.58,-393.3\n+0001a8f0: 4331 3737 312e 3434 2c2d 3337 362e 3537 C1771.44,-376.57\n+0001a900: 2031 3734 302e 332c 2d33 3436 2e39 3120 1740.3,-346.91 \n+0001a910: 3137 3038 2c2d 3333 302e 3335 2031 3632 1708,-330.35 162\n+0001a920: 372e 3538 2c2d 3238 392e 3132 2031 3335 7.58,-289.12 135\n+0001a930: 382e 3034 2c2d 3234 322e 3437 2031 3235 8.04,-242.47 125\n+0001a940: 342e 3234 2c2d 3232 352e 3538 222f 3e0a 4.24,-225.58\"/>.\n+0001a950: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+0001a960: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+0001a970: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+0001a980: 2231 3235 342e 3537 2c2d 3232 322e 3039 \"1254.57,-222.09\n+0001a990: 2031 3234 342e 3134 2c2d 3232 332e 3935 1244.14,-223.95\n+0001a9a0: 2031 3235 332e 3435 2c2d 3232 3920 3132 1253.45,-229 12\n+0001a9b0: 3534 2e35 372c 2d32 3232 2e30 3922 2f3e 54.57,-222.09\"/>\n+0001a9c0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0001a9d0: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n+0001a9e0: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n+0001a9f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001aa00: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n+0001aa10: 5f66 6f72 6365 7320 2d2d 3e0a 3c67 2069 _forces -->.<g i\n+0001aa20: 643d 2265 6467 6531 3737 2220 636c 6173 d=\"edge177\" clas\n+0001aa30: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0001aa40: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0001aa50: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+0001aa60: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+0001aa70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001aa80: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n+0001aa90: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001aaa0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001aab0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0001aac0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0001aad0: 643d 224d 3137 3933 2e36 352c 2d34 3230 d=\"M1793.65,-420\n+0001aae0: 2e31 3343 3137 3830 2e32 372c 2d34 3531 .13C1780.27,-451\n+0001aaf0: 2e33 3520 3137 3435 2e32 312c 2d35 3333 .35 1745.21,-533\n+0001ab00: 2e31 3220 3137 3238 2e33 342c 2d35 3732 .12 1728.34,-572\n+0001ab10: 2e34 3822 2f3e 0a3c 706f 6c79 676f 6e20 .48\"/>.<polygon \n+0001ab20: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+0001ab30: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+0001ab40: 706f 696e 7473 3d22 3137 3235 2e31 2c2d points=\"1725.1,-\n+0001ab50: 3537 312e 3136 2031 3732 342e 3337 2c2d 571.16 1724.37,-\n+0001ab60: 3538 312e 3733 2031 3733 312e 3533 2c2d 581.73 1731.53,-\n+0001ab70: 3537 332e 3932 2031 3732 352e 312c 2d35 573.92 1725.1,-5\n+0001ab80: 3731 2e31 3622 2f3e 0a3c 2f67 3e0a 3c21 71.16\"/>.</g>.<!\n+0001ab90: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001aba0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+0001abb0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+0001abc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001abd0: 735f 6577 616c 6420 2d2d 3e0a 3c67 2069 s_ewald -->.<g i\n+0001abe0: 643d 2265 6467 6531 3735 2220 636c 6173 d=\"edge175\" clas\n+0001abf0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0001ac00: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0001ac10: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+0001ac20: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+0001ac30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ac40: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald.\n+0001ace0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+0001ad50: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0001ada0: 3c67 2069 643d 2265 6467 6531 3637 2220 .module_src_\n+0001add0: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n+0001ade0: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n+0001adf0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001ae00: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes......\n+0001afb0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0001afc0: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+0001afd0: 7273 696d 756c 6174 6f72 2623 3435 3b26 rsimulator-&\n+0001afe0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001aff0: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0001b000: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......module_src_grom\n+0001b1c0: 6163 735f 676d 786c 6962 2623 3435 3b26 acs_gmxlib-&\n+0001b1d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001b1e0: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib..<\n+0001b2a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0001b2b0: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+0001b2c0: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+0001b2d0: 3131 3037 2e33 372c 2d32 3538 2e36 2031 1107.37,-258.6 1\n+0001b2e0: 3130 342e 3039 2c2d 3236 382e 3637 2031 104.09,-268.67 1\n+0001b2f0: 3131 322e 3934 2c2d 3236 322e 3835 2031 112.94,-262.85 1\n+0001b300: 3130 372e 3337 2c2d 3235 382e 3622 2f3e 107.37,-258.6\"/>\n+0001b310: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+0001b380: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001b390: 6373 5f67 6d78 6c69 6226 2334 353b 2667 cs_gmxlib-&g\n+0001b3a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001b3b0: 6d61 6373 5f74 6162 6c65 733c 2f74 6974 macs_tables</tit\n+0001b3c0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001b3d0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0001b3e0: 6363 6332 3822 2073 7472 6f6b 652d 6461 ccc28\" stroke-da\n+0001b3f0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001b400: 224d 3132 3836 2e30 382c 2d31 3538 2e37 \"M1286.08,-158.7\n+0001b410: 3243 3132 3034 2e37 372c 2d31 3635 2e34 2C1204.77,-165.4\n+0001b420: 3720 3937 382e 3232 2c2d 3138 342e 3731 7 978.22,-184.71\n+0001b430: 2037 3930 2c2d 3230 342e 3631 2037 3638 790,-204.61 768\n+0001b440: 2e33 392c 2d32 3036 2e39 2037 3434 2e32 .39,-206.9 744.2\n+0001b450: 392c 2d32 3039 2e37 3620 3732 342e 3733 9,-209.76 724.73\n+0001b460: 2c2d 3231 322e 3136 222f 3e0a 3c70 6f6c ,-212.16\"/>.<pol\n+0001b470: 7967 6f6e 2066 696c 6c3d 2223 3263 6363 ygon fill=\"#2ccc\n+0001b480: 3238 2220 7374 726f 6b65 3d22 2332 6363 28\" stroke=\"#2cc\n+0001b490: 6332 3822 2070 6f69 6e74 733d 2237 3234 c28\" points=\"724\n+0001b4a0: 2e31 362c 2d32 3038 2e37 2037 3134 2e36 .16,-208.7 714.6\n+0001b4b0: 372c 2d32 3133 2e34 2037 3235 2e30 322c 7,-213.4 725.02,\n+0001b4c0: 2d32 3135 2e36 3520 3732 342e 3136 2c2d -215.65 724.16,-\n+0001b4d0: 3230 382e 3722 2f3e 0a3c 2f67 3e0a 3c21 208.7\"/>.</g>.<!\n+0001b4e0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001b4f0: 6f6d 6163 735f 676d 786c 6962 2623 3435 omacs_gmxlib-\n+0001b500: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001b510: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n+0001b520: 3e0a 3c67 2069 643d 2265 6467 6531 3834 >.<g id=\"edge184\n+0001b530: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001b540: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001b550: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+0001b560: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001b570: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+0001b580: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d......mo\n+0001b6f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b700: 5f67 6d78 6c69 6226 2334 353b 2667 743b _gmxlib->\n+0001b710: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001b720: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+0001b730: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001b740: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0001b750: 6266 6266 2220 643d 224d 3133 3138 2e32 bfbf\" d=\"M1318.2\n+0001b760: 2c2d 3136 382e 3931 4331 3331 392e 3039 ,-168.91C1319.09\n+0001b770: 2c2d 3137 382e 3637 2031 3332 302e 3236 ,-178.67 1320.26\n+0001b780: 2c2d 3139 322e 3438 2031 3332 312c 2d32 ,-192.48 1321,-2\n+0001b790: 3034 2e36 3120 3133 3334 2e36 352c 2d34 04.61 1334.65,-4\n+0001b7a0: 3237 2e39 3120 3133 3336 2e35 352c 2d34 27.91 1336.55,-4\n+0001b7b0: 3833 2e39 2031 3334 312c 2d37 3037 2e35 83.9 1341,-707.5\n+0001b7c0: 3720 3133 3431 2e32 342c 2d37 3139 2e35 7 1341.24,-719.5\n+0001b7d0: 3120 3133 3434 2e35 322c 2d37 3233 2e30 1 1344.52,-723.0\n+0001b7e0: 3320 3133 3431 2c2d 3733 342e 3434 2031 3 1341,-734.44 1\n+0001b7f0: 3333 372e 3834 2c2d 3734 342e 3639 2031 337.84,-744.69 1\n+0001b800: 3333 312e 3639 2c2d 3735 342e 3731 2031 331.69,-754.71 1\n+0001b810: 3332 352e 3535 2c2d 3736 322e 3935 222f 325.55,-762.95\"/\n+0001b820: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+0001b830: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+0001b840: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n+0001b850: 733d 2231 3332 322e 3736 2c2d 3736 302e s=\"1322.76,-760.\n+0001b860: 3833 2031 3331 392e 3237 2c2d 3737 302e 83 1319.27,-770.\n+0001b870: 3833 2031 3332 382e 3234 2c2d 3736 352e 83 1328.24,-765.\n+0001b880: 3139 2031 3332 322e 3736 2c2d 3736 302e 19 1322.76,-760.\n+0001b890: 3833 222f 3e0a 3c2f 673e 0a3c 212d 2d20 83\"/>.</g>.<!-- \n+0001b8a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001b8b0: 6373 5f67 6d78 6c69 6226 2334 353b 2667 cs_gmxlib-&g\n+0001b8c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001b8d0: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+0001b8e0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+0001b8f0: 3138 3222 2063 6c61 7373 3d22 6564 6765 182\" class=\"edge\n+0001b900: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0001b910: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001b920: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+0001b930: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+0001b940: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline</titl\n+0001b950: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001b960: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n+0001b970: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n+0001b980: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n+0001b990: 3238 372e 3039 2c2d 3135 302e 3543 3132 287.09,-150.5C12\n+0001b9a0: 3036 2e32 312c 2d31 3430 2e35 3820 3938 06.21,-140.58 98\n+0001b9b0: 322e 3232 2c2d 3131 332e 3039 2038 3736 2.22,-113.09 876\n+0001b9c0: 2e39 382c 2d31 3030 2e31 3822 2f3e 0a3c .98,-100.18\"/>.<\n+0001b9d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+0001b9e0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+0001b9f0: 636b 2220 706f 696e 7473 3d22 3837 372e ck\" points=\"877.\n+0001ba00: 3233 2c2d 3936 2e36 3820 3836 362e 3838 23,-96.68 866.88\n+0001ba10: 2c2d 3938 2e39 3420 3837 362e 3338 2c2d ,-98.94 876.38,-\n+0001ba20: 3130 332e 3633 2038 3737 2e32 332c 2d39 103.63 877.23,-9\n+0001ba30: 362e 3638 222f 3e0a 3c2f 673e 0a3c 212d 6.68\"/>.</g>.<!-\n+0001ba40: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0001ba50: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n+0001ba60: 6675 6e63 7469 6f6e 7326 2334 353b 2667 functions-&g\n+0001ba70: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001ba80: 6d61 6373 5f66 696c 6569 6f20 2d2d 3e0a macs_fileio -->.\n+0001ba90: 3c67 2069 643d 2265 6467 6531 3838 2220 <g id=\"edge188\" \n+0001baa0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0001bab0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0001bac0: 6772 6f6d 6163 735f 636f 7272 656c 6174 gromacs_correlat\n+0001bad0: 696f 6e66 756e 6374 696f 6e73 2623 3435 ionfunctions-\n+0001bae0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001baf0: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n+0001bb00: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001bb10: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001bb20: 2223 6266 6266 6266 2220 643d 224d 3832 \"#bfbfbf\" d=\"M82\n+0001bb30: 362e 342c 2d39 3633 2e32 3843 3734 352e 6.4,-963.28C745.\n+0001bb40: 3532 2c2d 3935 302e 3635 2035 3932 2e37 52,-950.65 592.7\n+0001bb50: 362c 2d39 3236 2e38 3120 3532 342e 3034 6,-926.81 524.04\n+0001bb60: 2c2d 3931 362e 3039 222f 3e0a 3c70 6f6c ,-916.09\"/>.<pol\n+0001bb70: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+0001bb80: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+0001bb90: 6662 6622 2070 6f69 6e74 733d 2235 3234 fbf\" points=\"524\n+0001bba0: 2e35 372c 2d39 3132 2e36 3220 3531 342e .57,-912.62 514.\n+0001bbb0: 3135 2c2d 3931 342e 3534 2035 3233 2e34 15,-914.54 523.4\n+0001bbc0: 392c 2d39 3139 2e35 3420 3532 342e 3537 9,-919.54 524.57\n+0001bbd0: 2c2d 3931 322e 3632 222f 3e0a 3c2f 673e ,-912.62\"/>.</g>\n+0001bbe0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0001bbf0: 5f67 726f 6d61 6373 5f63 6f72 7265 6c61 _gromacs_correla\n+0001bc00: 7469 6f6e 6675 6e63 7469 6f6e 7326 2334 tionfunctions\n+0001bc10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001bc20: 5f67 726f 6d61 6373 5f66 6674 202d 2d3e _gromacs_fft -->\n+0001bc30: 0a3c 6720 6964 3d22 6564 6765 3138 3722 .<g id=\"edge187\"\n+0001bc40: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001bc50: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001bc60: 5f67 726f 6d61 6373 5f63 6f72 7265 6c61 _gromacs_correla\n+0001bc70: 7469 6f6e 6675 6e63 7469 6f6e 7326 2334 tionfunctions\n+0001bc80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001bc90: 5f67 726f 6d61 6373 5f66 6674 3c2f 7469 _gromacs_fft</ti\n+0001bca0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001bcb0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001bcc0: 3238 3266 6363 2220 643d 224d 3837 332e 282fcc\" d=\"M873.\n+0001bcd0: 3832 2c2d 3935 3943 3836 332e 3436 2c2d 82,-959C863.46,-\n+0001bce0: 3933 342e 3432 2038 3339 2e30 352c 2d38 934.42 839.05,-8\n+0001bcf0: 3738 2e32 3320 3831 342c 2d38 3333 2e33 78.23 814,-833.3\n+0001bd00: 3120 3830 352e 3838 2c2d 3831 382e 3734 1 805.88,-818.74\n+0001bd10: 2037 3834 2e38 382c 2d37 3832 2e31 3520 784.88,-782.15 \n+0001bd20: 3737 332c 2d37 3730 2e34 3420 3735 312e 773,-770.44 751.\n+0001bd30: 3636 2c2d 3734 392e 3431 2037 3333 2e35 66,-749.41 733.5\n+0001bd40: 322c 2d37 3538 2e37 3520 3731 362c 2d37 2,-758.75 716,-7\n+0001bd50: 3334 2e34 3420 3638 322e 3334 2c2d 3638 34.44 682.34,-68\n+0001bd60: 372e 3735 2036 3937 2e36 322c 2d36 3634 7.75 697.62,-664\n+0001bd70: 2e38 3620 3638 352c 2d36 3038 2e37 2036 .86 685,-608.7 6\n+0001bd80: 3639 2e38 322c 2d35 3431 2e31 3720 3639 69.82,-541.17 69\n+0001bd90: 392e 3935 2c2d 3530 372e 3834 2036 3534 9.95,-507.84 654\n+0001bda0: 2c2d 3435 362e 3039 2036 3230 2e31 332c ,-456.09 620.13,\n+0001bdb0: 2d34 3137 2e39 3420 3538 312e 3339 2c2d -417.94 581.39,-\n+0001bdc0: 3435 352e 3835 2035 3435 2c2d 3432 302e 455.85 545,-420.\n+0001bdd0: 3039 2034 3733 2e35 352c 2d33 3439 2e38 09 473.55,-349.8\n+0001bde0: 3920 3430 392e 322c 2d32 3736 2e34 3520 9 409.2,-276.45 \n+0001bdf0: 3437 392c 2d32 3034 2e36 3120 3439 332e 479,-204.61 493.\n+0001be00: 382c 2d31 3839 2e33 3820 3138 3733 2e35 8,-189.38 1873.5\n+0001be10: 372c 2d31 3631 2e37 3120 3231 3139 2e36 7,-161.71 2119.6\n+0001be20: 362c 2d31 3536 2e39 222f 3e0a 3c70 6f6c 6,-156.9\"/>.<pol\n+0001be30: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+0001be40: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+0001be50: 6663 6322 2070 6f69 6e74 733d 2232 3131 fcc\" points=\"211\n+0001be60: 392e 3935 2c2d 3136 302e 3339 2032 3132 9.95,-160.39 212\n+0001be70: 392e 3838 2c2d 3135 362e 3720 3231 3139 9.88,-156.7 2119\n+0001be80: 2e38 312c 2d31 3533 2e34 2032 3131 392e .81,-153.4 2119.\n+0001be90: 3935 2c2d 3136 302e 3339 222f 3e0a 3c2f 95,-160.39\"/>.</\n+0001bea0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001beb0: 7263 5f67 726f 6d61 6373 5f63 6f72 7265 rc_gromacs_corre\n+0001bec0: 6c61 7469 6f6e 6675 6e63 7469 6f6e 7326 lationfunctions&\n+0001bed0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001bee0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+0001bef0: 6e64 6c69 6e65 202d 2d3e 0a3c 6720 6964 ndline -->.<g id\n+0001bf00: 3d22 6564 6765 3138 3922 2063 6c61 7373 =\"edge189\" class\n+0001bf10: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0001bf20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001bf30: 6373 5f63 6f72 7265 6c61 7469 6f6e 6675 cs_correlationfu\n+0001bf40: 6e63 7469 6f6e 7326 2334 353b 2667 743b nctions->\n 0001bf50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001bf60: 6373 5f63 6f6d 7061 7420 2d2d 3e0a 3c67 cs_compat -->.<g\n-0001bf70: 2069 643d 2265 6467 6531 3838 2220 636c id=\"edge188\" cl\n-0001bf80: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-0001bf90: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0001bfa0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001bfb0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001bfc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001bfd0: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n-0001bfe0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n-0001c180: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-0001c190: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n-0001c1a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001c1b0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-0001c1c0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s...<\n+0001c0a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0001c0b0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0001c0c0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0001c0d0: 3736 312e 3137 2c2d 3130 302e 3720 3737 761.17,-100.7 77\n+0001c0e0: 302e 3837 2c2d 3936 2e34 3620 3736 302e 0.87,-96.46 760.\n+0001c0f0: 3633 2c2d 3933 2e37 3220 3736 312e 3137 63,-93.72 761.17\n+0001c100: 2c2d 3130 302e 3722 2f3e 0a3c 2f67 3e0a ,-100.7\"/>..\n+0001c110: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n+0001c180: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c190: 6373 5f61 6e61 6c79 7369 7364 6174 6126 cs_analysisdata&\n+0001c1a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001c1b0: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+0001c1c0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......modul\n-0001c370: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n-0001c380: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n-0001c390: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001c3a0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-0001c3b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-0001c4b0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..<\n-0001c500: 6720 6964 3d22 6564 6765 3138 3322 2063 g id=\"edge183\" c\n-0001c510: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001c530: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001c540: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001c550: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001c560: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-0001c570: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n-0001c6f0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-0001c700: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n-0001c710: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001c720: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-0001c730: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-0001c7c0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-0001c7d0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-0001c7e0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-0001c7f0: 3730 352e 3137 2c2d 3832 372e 3031 2037 705.17,-827.01 7\n-0001c800: 3133 2e34 342c 2d38 3333 2e36 3320 3731 13.44,-833.63 71\n-0001c810: 312e 3131 2c2d 3832 332e 3239 2037 3035 1.11,-823.29 705\n-0001c820: 2e31 372c 2d38 3237 2e30 3122 2f3e 0a3c .17,-827.01\"/>.<\n-0001c830: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+0001c310: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n+0001c320: 626e 786d 2623 3435 3b26 6774 3b6d 6f64 bnxm->mod\n+0001c330: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001c340: 6861 7264 7761 7265 3c2f 7469 746c 653e hardware\n+0001c350: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n+0001c520: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+0001c530: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n+0001c540: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+0001c550: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n+0001c560: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....\n+0001c6a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c6b0: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n+0001c6c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001c6d0: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n+0001c6e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001c6f0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0001c700: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0001c710: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001c720: 4d31 3736 302e 3334 2c2d 3635 312e 3636 M1760.34,-651.66\n+0001c730: 4331 3636 342e 382c 2d36 3332 2e32 3920 C1664.8,-632.29 \n+0001c740: 3133 3537 2e39 352c 2d35 3636 2e38 3820 1357.95,-566.88 \n+0001c750: 3132 3438 2e33 312c 2d35 3432 2e35 3822 1248.31,-542.58\"\n+0001c760: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001c770: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001c780: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+0001c790: 7473 3d22 3132 3438 2e38 352c 2d35 3339 ts=\"1248.85,-539\n+0001c7a0: 2e31 3220 3132 3338 2e33 322c 2d35 3430 .12 1238.32,-540\n+0001c7b0: 2e33 3620 3132 3437 2e33 332c 2d35 3435 .36 1247.33,-545\n+0001c7c0: 2e39 3520 3132 3438 2e38 352c 2d35 3339 .95 1248.85,-539\n+0001c7d0: 2e31 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .12\"/>.</g>.<!--\n+0001c7e0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0001c7f0: 6163 735f 6e62 6e78 6d26 2334 353b 2667 acs_nbnxm-&g\n+0001c800: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001c810: 6d61 6373 5f6d 646c 6962 202d 2d3e 0a3c macs_mdlib -->.<\n+0001c820: 6720 6964 3d22 6564 6765 3139 3322 2063 g id=\"edge193\" c\n+0001c830: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0001c840: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0001c850: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n 0001c860: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001c870: 6772 6f6d 6163 735f 6669 6c65 696f 202d gromacs_fileio -\n-0001c880: 2d3e 0a3c 6720 6964 3d22 6564 6765 3139 ->.<g id=\"edge19\n-0001c890: 3622 2063 6c61 7373 3d22 6564 6765 223e 6\" class=\"edge\">\n-0001c8a0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0001c8b0: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n-0001c8c0: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n-0001c8d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001c8e0: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio</t\n-0001c8f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001c900: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001c910: 2362 6662 6662 6622 2064 3d22 4d36 3933 #bfbfbf\" d=\"M693\n-0001c920: 2e36 352c 2d34 3832 2e34 3843 3731 362e .65,-482.48C716.\n-0001c930: 3036 2c2d 3439 382e 3232 2037 3532 2e32 06,-498.22 752.2\n-0001c940: 382c 2d35 3236 2e32 3120 3738 362c 2d35 8,-526.21 786,-5\n-0001c950: 3435 2e38 3320 3930 322e 352c 2d36 3133 45.83 902.5,-613\n-0001c960: 2e36 3420 3933 312e 3935 2c2d 3633 362e .64 931.95,-636.\n-0001c970: 3120 3130 3632 2c2d 3637 312e 3537 2031 1 1062,-671.57 1\n-0001c980: 3231 312e 3333 2c2d 3731 322e 3331 2031 211.33,-712.31 1\n-0001c990: 3339 362e 3633 2c2d 3731 392e 3134 2031 396.63,-719.14 1\n-0001c9a0: 3437 342e 3734 2c2d 3732 302e 3035 222f 474.74,-720.05\"/\n-0001c9b0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-0001c9c0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-0001c9d0: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n-0001c9e0: 733d 2231 3437 352c 2d37 3233 2e35 3520 s=\"1475,-723.55 \n-0001c9f0: 3134 3835 2e30 332c 2d37 3230 2e31 3420 1485.03,-720.14 \n-0001ca00: 3134 3735 2e30 362c 2d37 3136 2e35 3520 1475.06,-716.55 \n-0001ca10: 3134 3735 2c2d 3732 332e 3535 222f 3e0a 1475,-723.55\"/>.\n-0001ca20: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0001ca30: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n-0001ca40: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n-0001ca50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001ca60: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-0001ca70: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->.<g id=\n-0001ca80: 2265 6467 6531 3837 2220 636c 6173 733d \"edge187\" class=\n-0001ca90: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0001caa0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001cab0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-0001cac0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-0001cad0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001cae0: 7275 6e75 7469 6c69 7479 3c2f 7469 746c runutility</titl\n-0001caf0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001cb00: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-0001cb10: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-0001cb20: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0001cb30: 4d37 3134 2e30 392c 2d34 3830 2e30 3143 M714.09,-480.01C\n-0001cb40: 3831 322e 3533 2c2d 3530 322e 3734 2031 812.53,-502.74 1\n-0001cb50: 3036 312e 3331 2c2d 3536 302e 3137 2031 061.31,-560.17 1\n-0001cb60: 3136 332e 382c 2d35 3833 2e38 3322 2f3e 163.8,-583.83\"/>\n-0001cb70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-0001cb80: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-0001cb90: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-0001cba0: 3d22 3131 3633 2e33 2c2d 3538 372e 3331 =\"1163.3,-587.31\n-0001cbb0: 2031 3137 332e 3833 2c2d 3538 362e 3135 1173.83,-586.15\n-0001cbc0: 2031 3136 342e 3838 2c2d 3538 302e 3439 1164.88,-580.49\n-0001cbd0: 2031 3136 332e 332c 2d35 3837 2e33 3122 1163.3,-587.31\"\n-0001cbe0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0001cbf0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001cc00: 696d 6426 2334 353b 2667 743b 6d6f 6475 imd->modu\n-0001cc10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-0001cc20: 6f6d 6d61 6e64 6c69 6e65 202d 2d3e 0a3c ommandline -->.<\n-0001cc30: 6720 6964 3d22 6564 6765 3139 3822 2063 g id=\"edge198\" c\n-0001cc40: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-0001cc50: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-0001cc60: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n-0001cc70: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001cc80: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-0001cc90: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......m\n-0001ce40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001ce50: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n-0001ce60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ce70: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-0001ce80: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-0001d050: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....m\n-0001d130: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d140: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n-0001d150: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d160: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-0001d170: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-0001d1f0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0001d200: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-0001d210: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-0001d220: 3530 372e 3233 2c2d 3231 312e 3036 2034 507.23,-211.06 4\n-0001d230: 3937 2e34 342c 2d32 3135 2e31 3220 3530 97.44,-215.12 50\n-0001d240: 372e 3632 2c2d 3231 382e 3035 2035 3037 7.62,-218.05 507\n-0001d250: 2e32 332c 2d32 3131 2e30 3622 2f3e 0a3c .23,-211.06\"/>.<\n-0001d260: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-0001d2d0: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n-0001d2e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001d2f0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-0001d300: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b.\n-0001d3a0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n-0001d490: 6163 735f 696d 6426 2334 353b 2667 743b acs_imd->\n-0001d4a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001d4b0: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib......module_src_gr\n-0001d690: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n-0001d6a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001d6b0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio......modu\n-0001dac0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f75 le_src_gromacs_u\n-0001dad0: 7469 6c69 7479 2623 3435 3b26 6774 3b6d tility->m\n-0001dae0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001daf0: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n-0001db00: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-0001dbe0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n+0001c870: 6772 6f6d 6163 735f 6d64 6c69 623c 2f74 gromacs_mdlib</t\n+0001c880: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001c890: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001c8a0: 2362 6662 6662 6622 2064 3d22 4d31 3739 #bfbfbf\" d=\"M179\n+0001c8b0: 322e 3535 2c2d 3634 342e 3639 4331 3831 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module\n+0001c9a0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+0001c9b0: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n+0001c9c0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+0001c9d0: 786c 6962 202d 2d3e 0a3c 6720 6964 3d22 xlib -->.<g id=\"\n+0001c9e0: 6564 6765 3139 3622 2063 6c61 7373 3d22 edge196\" class=\"\n+0001c9f0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0001ca00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001ca10: 5f6e 626e 786d 2623 3435 3b26 6774 3b6d _nbnxm->m\n+0001ca20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ca30: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+0001ca40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n+0001cc40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001cc50: 5f6e 626e 786d 2623 3435 3b26 6774 3b6d _nbnxm->m\n+0001cc60: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001cc70: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+0001cc80: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001cc90: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001cca0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001ccb0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0001ccc0: 2220 643d 224d 3137 3731 2e35 342c 2d36 \" d=\"M1771.54,-6\n+0001ccd0: 3436 2e35 3343 3137 3630 2e33 332c 2d36 46.53C1760.33,-6\n+0001cce0: 3338 2e30 3920 3137 3436 2e31 312c 2d36 38.09 1746.11,-6\n+0001ccf0: 3236 2e30 3420 3137 3335 2e31 382c 2d36 26.04 1735.18,-6\n+0001cd00: 3135 2e38 3622 2f3e 0a3c 706f 6c79 676f 15.86\"/>.<polygo\n+0001cd10: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+0001cd20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001cd30: 2220 706f 696e 7473 3d22 3137 3337 2e35 \" points=\"1737.5\n+0001cd40: 322c 2d36 3133 2e32 3520 3137 3237 2e38 2,-613.25 1727.8\n+0001cd50: 382c 2d36 3038 2e38 3520 3137 3332 2e36 8,-608.85 1732.6\n+0001cd60: 372c 2d36 3138 2e33 2031 3733 372e 3532 7,-618.3 1737.52\n+0001cd70: 2c2d 3631 332e 3235 222f 3e0a 3c2f 673e ,-613.25\"/>.</g>\n+0001cd80: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0001cd90: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n+0001cda0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001cdb0: 635f 6772 6f6d 6163 735f 6577 616c 6420 c_gromacs_ewald \n+0001cdc0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+0001cdd0: 3938 2220 636c 6173 733d 2265 6467 6522 98\" class=\"edge\"\n+0001cde0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0001cdf0: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+0001ce00: 6d26 2334 353b 2667 743b 6d6f 6475 6c65 m->module\n+0001ce10: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+0001ce20: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld......\n+0001cfe0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0001cff0: 635f 6772 6f6d 6163 735f 6e62 6e78 6d26 c_gromacs_nbnxm&\n+0001d000: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001d010: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0001d020: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......mod\n+0001d180: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001d190: 656e 6572 6779 616e 616c 7973 6973 3c2f energyanalysis</\n+0001d1a0: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n+0001d1b0: 6e6f 6465 3335 223e 3c61 2078 6c69 6e6b node35\"><a xlink\n+0001d1c0: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n+0001d1d0: 6475 6c65 5f5f 656e 6572 6779 616e 616c dule__energyanal\n+0001d1e0: 7973 6973 2e78 6874 6d6c 2220 7461 7267 ysis.xhtml\" targ\n+0001d1f0: 6574 3d22 5f74 6f70 2220 786c 696e 6b3a et=\"_top\" xlink:\n+0001d200: 7469 746c 653d 2265 6e65 7267 7961 6e61 title=\"energyana\n+0001d210: 6c79 7369 7322 3e0a 3c65 6c6c 6970 7365 lysis\">.<ellipse\n+0001d220: 2066 696c 6c3d 2223 6666 6363 6363 2220 fill=\"#ffcccc\" \n+0001d230: 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221.7,-1022.04C2\n+0001d400: 3237 2e33 362c 2d31 3031 342e 3033 2032 27.36,-1014.03 2\n+0001d410: 3334 2e38 372c 2d31 3030 332e 3420 3234 34.87,-1003.4 24\n+0001d420: 312e 3432 2c2d 3939 342e 3133 222f 3e0a 1.42,-994.13\"/>.\n+0001d430: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+0001d440: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+0001d450: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+0001d460: 2232 3434 2e34 2c2d 3939 352e 3937 2032 \"244.4,-995.97 2\n+0001d470: 3437 2e33 312c 2d39 3835 2e37 3920 3233 47.31,-985.79 23\n+0001d480: 382e 3638 2c2d 3939 312e 3933 2032 3434 8.68,-991.93 244\n+0001d490: 2e34 2c2d 3939 352e 3937 222f 3e0a 3c2f .4,-995.97\"/>.</\n+0001d4a0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001d4b0: 7263 5f67 726f 6d61 6373 5f65 6e65 7267 rc_gromacs_energ\n+0001d4c0: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n+0001d4d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001d4e0: 6d61 6373 5f66 696c 6569 6f20 2d2d 3e0a macs_fileio -->.\n+0001d4f0: 3c67 2069 643d 2265 6467 6532 3030 2220 <g id=\"edge200\" \n+0001d500: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0001d510: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0001d520: 6772 6f6d 6163 735f 656e 6572 6779 616e gromacs_energyan\n+0001d530: 616c 7973 6973 2623 3435 3b26 6774 3b6d alysis->m\n+0001d540: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001d550: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+0001d560: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n+0001d6e0: 7372 635f 6772 6f6d 6163 735f 656e 6572 src_gromacs_ener\n+0001d6f0: 6779 616e 616c 7973 6973 2623 3435 3b26 gyanalysis-&\n+0001d700: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001d710: 6f6d 6163 735f 676d 7861 6e61 3c2f 7469 omacs_gmxana</ti\n+0001d720: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001d730: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" 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3338 2e33 372c 2d31 3034 312e 3136 2037 38.37,-1041.16 7\n+0001d830: 3339 2e38 362c 2d31 3034 3822 2f3e 0a3c 39.86,-1048\"/>.<\n+0001d840: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0001d850: 7372 635f 6772 6f6d 6163 735f 656e 6572 src_gromacs_ener\n+0001d860: 6779 616e 616c 7973 6973 2623 3435 3b26 gyanalysis-&\n+0001d870: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001d880: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0001d890: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n+0001d8a0: 6531 3939 2220 636c 6173 733d 2265 6467 e199\" class=\"edg\n+0001d8b0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0001d8c0: 655f 7372 635f 6772 6f6d 6163 735f 656e e_src_gromacs_en\n+0001d8d0: 6572 6779 616e 616c 7973 6973 2623 3435 ergyanalysis-\n+0001d8e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001d8f0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+0001d900: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine......\n+0001db10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001db20: 6373 5f66 6674 2623 3435 3b26 6774 3b6d cs_fft->m\n+0001db30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001db40: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware</titl\n+0001db50: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001db60: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+0001db70: 2220 643d 224d 3231 3438 2e31 332c 2d31 \" d=\"M2148.13,-1\n+0001db80: 3432 2e34 3443 3231 3431 2e39 372c 2d31 42.44C2141.97,-1\n+0001db90: 3334 2e32 3920 3231 3333 2e36 312c 2d31 34.29 2133.61,-1\n+0001dba0: 3233 2e32 3320 3231 3236 2e33 382c 2d31 23.23 2126.38,-1\n+0001dbb0: 3133 2e36 3622 2f3e 0a3c 706f 6c79 676f 13.66\"/>.<polygo\n+0001dbc0: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+0001dbd0: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+0001dbe0: 3d22 3231 3238 2e39 382c 2d31 3131 2e32 =\"2128.98,-111.2\n+0001dbf0: 3920 3231 3230 2e31 362c 2d31 3035 2e34 9 2120.16,-105.4\n+0001dc00: 3220 3231 3233 2e33 392c 2d31 3135 2e35 2 2123.39,-115.5\n+0001dc10: 3120 3231 3238 2e39 382c 2d31 3131 2e32 1 2128.98,-111.2\n+0001dc20: 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 9\"/>.</g>.<!-- m\n+0001dc30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001dc40: 735f 6666 7426 2334 353b 2667 743b 6d6f s_fft->mo\n 0001dc50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001dc60: 5f75 7469 6c69 7479 2623 3435 3b26 6774 _utility->\n-0001dc70: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001dc80: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils</t\n-0001dc90: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001dca0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001dcb0: 2362 6662 6662 6622 2064 3d22 4d31 3533 #bfbfbf\" d=\"M153\n-0001dcc0: 312e 3934 2c2d 3333 302e 3332 4331 3534 1.94,-330.32C154\n-0001dcd0: 332e 3134 2c2d 3239 342e 3831 2031 3538 3.14,-294.81 158\n-0001dce0: 322e 3737 2c2d 3139 322e 3436 2031 3533 2.77,-192.46 153\n-0001dcf0: 302c 2d31 3431 2e37 3420 3134 3534 2e39 0,-141.74 1454.9\n-0001dd00: 372c 2d36 392e 3633 2037 3036 2e39 332c 7,-69.63 706.93,\n-0001dd10: 2d33 392e 3138 2035 3036 2e32 362c 2d33 -39.18 506.26,-3\n-0001dd20: 322e 3131 222f 3e0a 3c70 6f6c 7967 6f6e 2.11\"/>.<polygon\n-0001dd30: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-0001dd40: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n-0001dd50: 2070 6f69 6e74 733d 2235 3036 2e31 342c points=\"506.14,\n-0001dd60: 2d32 382e 3620 3439 362e 3032 2c2d 3331 -28.6 496.02,-31\n-0001dd70: 2e37 3520 3530 352e 3839 2c2d 3335 2e36 .75 505.89,-35.6\n-0001dd80: 2035 3036 2e31 342c 2d32 382e 3622 2f3e 506.14,-28.6\"/>\n-0001dd90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0001dda0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-0001ddb0: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n-0001ddc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ddd0: 6e62 6e78 6d20 2d2d 3e0a 3c67 2069 643d nbnxm -->.<g id=\n-0001dde0: 2265 6467 6532 3037 2220 636c 6173 733d \"edge207\" class=\n-0001ddf0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0001de00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001de10: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n-0001de20: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001de30: 6163 735f 6e62 6e78 6d3c 2f74 6974 6c65 acs_nbnxm</title\n-0001de40: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001de50: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-0001de60: 2064 3d22 4d34 3530 2e34 322c 2d32 3330 d=\"M450.42,-230\n-0001de70: 2e38 3443 3433 382e 3338 2c2d 3233 392e .84C438.38,-239.\n-0001de80: 3831 2034 3230 2e33 322c 2d32 3533 2e30 81 420.32,-253.0\n-0001de90: 3320 3430 372c 2d32 3637 2e34 3820 3338 3 407,-267.48 38\n-0001dea0: 342e 3535 2c2d 3239 312e 3833 2033 3832 4.55,-291.83 382\n-0001deb0: 2e32 382c 2d33 3030 2e39 3720 3336 372c .28,-300.97 367,\n-0001dec0: 2d33 3330 2e33 3520 3239 392e 382c 2d34 -330.35 299.8,-4\n-0001ded0: 3539 2e36 3220 3334 312c 2d35 3131 2e34 59.62 341,-511.4\n-0001dee0: 3420 3334 312c 2d36 3537 2e31 3420 3334 4 341,-657.14 34\n-0001def0: 312c 2d37 3834 2e38 3820 3334 312c 2d37 1,-784.88 341,-7\n-0001df00: 3834 2e38 3820 3334 312c 2d37 3834 2e38 84.88 341,-784.8\n-0001df10: 3820 3334 312c 2d38 3230 2e35 3420 3334 8 341,-820.54 34\n-0001df20: 392e 322c 2d38 3631 2e32 3620 3335 322e 9.2,-861.26 352.\n-0001df30: 3733 2c2d 3838 352e 3934 222f 3e0a 3c70 73,-885.94\"/>.<p\n-0001df40: 6f6c 7967 6f6e 2066 696c 6c3d 2272 6564 olygon fill=\"red\n-0001df50: 2220 7374 726f 6b65 3d22 7265 6422 2070 \" stroke=\"red\" p\n-0001df60: 6f69 6e74 733d 2233 3439 2e32 392c 2d38 oints=\"349.29,-8\n-0001df70: 3836 2e35 3820 3335 332e 3939 2c2d 3839 86.58 353.99,-89\n-0001df80: 362e 3038 2033 3536 2e32 332c 2d38 3835 6.08 356.23,-885\n-0001df90: 2e37 3220 3334 392e 3239 2c2d 3838 362e .72 349.29,-886.\n-0001dfa0: 3538 222f 3e0a 3c2f 673e 0a3c 212d 2d20 58\"/>.</g>.<!-- \n-0001dfb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001dfc0: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n-0001dfd0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001dfe0: 6d61 6373 5f68 6172 6477 6172 6520 2d2d macs_hardware --\n-0001dff0: 3e0a 3c67 2069 643d 2265 6467 6532 3134 >.<g id=\"edge214\n-0001e000: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-0001e010: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-0001e020: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-0001e030: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001e040: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n-0001e050: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware......module_\n-0001e1d0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0001e1e0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n-0001e1f0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001e200: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types..\n-0001e310: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gro\n-0001e400: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-0001e410: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001e420: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald......module_src_gro\n-0001e620: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-0001e630: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001e640: 726f 6d61 6373 5f6d 6472 756e 3c2f 7469 romacs_mdrun......module\n-0001e810: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-0001e820: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n-0001e830: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-0001e840: 6973 7465 645f 666f 7263 6573 3c2f 7469 isted_forces</ti\n-0001e850: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001e860: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001e870: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0001e880: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001e890: 3d22 4d34 3832 2e32 352c 2d32 3036 2e38 =\"M482.25,-206.8\n-0001e8a0: 3643 3530 352e 382c 2d31 3936 2e36 3720 6C505.8,-196.67 \n-0001e8b0: 3534 342e 3839 2c2d 3138 302e 3935 2035 544.89,-180.95 5\n-0001e8c0: 3734 2e34 362c 2d31 3639 2e37 3222 2f3e 74.46,-169.72\"/>\n-0001e8d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-0001e8e0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-0001e8f0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-0001e900: 3d22 3537 352e 3936 2c2d 3137 322e 3839 =\"575.96,-172.89\n-0001e910: 2035 3834 2e30 392c 2d31 3636 2e30 3920 584.09,-166.09 \n-0001e920: 3537 332e 352c 2d31 3636 2e33 3420 3537 573.5,-166.34 57\n-0001e930: 352e 3936 2c2d 3137 322e 3839 222f 3e0a 5.96,-172.89\"/>.\n-0001e940: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0001e950: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-0001e960: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n-0001e970: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001e980: 7075 5f75 7469 6c73 202d 2d3e 0a3c 6720 pu_utils -->.<g \n-0001e990: 6964 3d22 6564 6765 3231 3322 2063 6c61 id=\"edge213\" cla\n-0001e9a0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0001e9b0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0001e9c0: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-0001e9d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001e9e0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-0001e9f0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n-0001eb90: 6163 735f 646f 6d64 6563 2623 3435 3b26 acs_domdec-&\n-0001eba0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001ebb0: 6f6d 6163 735f 696d 643c 2f74 6974 6c65 omacs_imd..\n-0001ec40: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gro\n-0001ed30: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-0001ed40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001ed50: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib......modu\n-0001eee0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-0001eef0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n-0001ef00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ef10: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-0001ef20: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-0001f000: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modu\n-0001f0e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-0001f0f0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n-0001f100: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001f110: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-0001f120: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-0001f280: 2f67 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module_src_g\n-0001f720: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-0001f730: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001f740: 6772 6f6d 6163 735f 7461 626c 6573 202d gromacs_tables -\n-0001f750: 2d3e 0a3c 6720 6964 3d22 6564 6765 3233 ->.\n-0001f770: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001f780: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-0001f790: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001f7a0: 7372 635f 6772 6f6d 6163 735f 7461 626c src_gromacs_tabl\n-0001f7b0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....\n-0001f960: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-0001f9d0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-0001f9e0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-0001f9f0: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n-0001fa00: 646f 6d3c 2f74 6974 6c65 3e0a 3c70 6174 dom.....\n-0001fb70: 3c67 2069 643d 2265 6467 6532 3235 2220 .module_src_\n-0001fba0: 6772 6f6d 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id=\"edge211\" c\n+0001de80: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001dea0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0001deb0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0001dec0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ded0: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility....<\n+0001e060: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001e070: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0001e080: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0001e090: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001e0a0: 6861 7264 7761 7265 202d 2d3e 0a3c 6720 hardware -->..module_src_gro\n+0001e0e0: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+0001e0f0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+0001e100: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+0001e110: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n+0001e120: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001e130: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0001e140: 224d 3137 3530 2e34 382c 2d35 3834 2e36 \"M1750.48,-584.6\n+0001e150: 3643 3137 3734 2e31 392c 2d35 3736 2e35 6C1774.19,-576.5\n+0001e160: 3420 3138 3036 2e37 392c 2d35 3633 2e34 4 1806.79,-563.4\n+0001e170: 3120 3138 3332 2c2d 3534 352e 3833 2031 1 1832,-545.83 1\n+0001e180: 3939 342e 3731 2c2d 3433 322e 3336 2032 994.71,-432.36 2\n+0001e190: 3038 302e 3837 2c2d 3139 302e 3435 2032 080.87,-190.45 2\n+0001e1a0: 3130 342e 3333 2c2d 3131 352e 3735 222f 104.33,-115.75\"/\n+0001e1b0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >...\n+0001e270: 0a3c 6720 6964 3d22 6564 6765 3230 3522 ..<\n+0001e290: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001e2a0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+0001e2b0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+0001e2c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e2d0: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils.....<\n+0001e430: 6720 6964 3d22 6564 6765 3230 3922 2063 g id=\"edge209\" c\n+0001e440: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001e460: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0001e470: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0001e480: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001e490: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n+0001e4a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001e4b0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001e4c0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001e4d0: 6179 3d22 352c 3222 2064 3d22 4d31 3637 ay=\"5,2\" d=\"M167\n+0001e4e0: 342e 3331 2c2d 3538 382e 3639 4331 3635 4.31,-588.69C165\n+0001e4f0: 382e 362c 2d35 3836 2e34 3520 3136 3430 8.6,-586.45 1640\n+0001e500: 2e39 372c 2d35 3833 2e39 3120 3136 3235 .97,-583.91 1625\n+0001e510: 2c2d 3538 312e 3833 2031 3438 392e 3236 ,-581.83 1489.26\n+0001e520: 2c2d 3536 342e 3137 2031 3332 382e 3635 ,-564.17 1328.65\n+0001e530: 2c2d 3534 362e 3833 2031 3235 322e 3732 ,-546.83 1252.72\n+0001e540: 2c2d 3533 382e 3531 222f 3e0a 3c70 6f6c ,-538.51\"/>.....module_src_gr\n+0001e640: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n+0001e650: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+0001e660: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001e670: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib......module_src_gr\n+0001e860: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n+0001e870: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+0001e880: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001e890: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib......module_src_gro\n+0001eab0: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+0001eac0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+0001ead0: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+0001eae0: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm..\n+0001eb50: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n+0001ebc0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n+0001ec40: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+0001ec50: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+0001ec60: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+0001ec70: 626c 6573 3c2f 7469 746c 653e 0a3c 7061 bles..\n+0001edc0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+0001f1f0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001f200: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001f210: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001f220: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio</ti\n+0001f230: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001f240: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001f250: 6266 6266 6266 2220 643d 224d 3134 3532 bfbfbf\" d=\"M1452\n+0001f260: 2e33 362c 2d31 3039 372e 3236 4331 3239 .36,-1097.26C129\n+0001f270: 352e 3336 2c2d 3130 3936 2e37 3820 3836 5.36,-1096.78 86\n+0001f280: 382e 3339 2c2d 3130 3931 2e34 3520 3733 8.39,-1091.45 73\n+0001f290: 352c 2d31 3034 382e 3739 2036 3834 2e36 5,-1048.79 684.6\n+0001f2a0: 342c 2d31 3033 322e 3638 2036 3738 2e34 4,-1032.68 678.4\n+0001f2b0: 2c2d 3130 3134 2e36 3420 3633 342c 2d39 ,-1014.64 634,-9\n+0001f2c0: 3835 2e39 3220 3631 362e 3032 2c2d 3937 85.92 616.02,-97\n+0001f2d0: 342e 3239 2036 3132 2e36 372c 2d39 3639 4.29 612.67,-969\n+0001f2e0: 2e35 3420 3539 342c 2d39 3539 2e30 3520 .54 594,-959.05 \n+0001f2f0: 3536 392e 3236 2c2d 3934 352e 3135 2035 569.26,-945.15 5\n+0001f300: 3339 2e38 332c 2d39 3331 2e38 3420 3531 39.83,-931.84 51\n+0001f310: 382e 3433 2c2d 3932 322e 3722 2f3e 0a3c 8.43,-922.7\"/>.<\n+0001f320: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0001f330: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0001f340: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0001f350: 3531 392e 3738 2c2d 3931 392e 3437 2035 519.78,-919.47 5\n+0001f360: 3039 2e32 312c 2d39 3138 2e38 2035 3137 09.21,-918.8 517\n+0001f370: 2e30 362c 2d39 3235 2e39 3220 3531 392e .06,-925.92 519.\n+0001f380: 3738 2c2d 3931 392e 3437 222f 3e0a 3c2f 78,-919.47\"/>.</\n+0001f390: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001f3a0: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n+0001f3b0: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n+0001f3c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001f3d0: 6163 735f 6d64 7275 6e20 2d2d 3e0a 3c67 acs_mdrun -->.<g\n+0001f3e0: 2069 643d 2265 6467 6532 3233 2220 636c id=\"edge223\" cl\n+0001f3f0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001f400: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001f410: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+0001f420: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+0001f430: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001f440: 6472 756e 3c2f 7469 746c 653e 0a3c 7061 drun......module_src_gr\n+0001f610: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+0001f620: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+0001f630: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001f640: 6d78 616e 613c 2f74 6974 6c65 3e0a 3c70 mxana......module_src_gr\n+0001f7b0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+0001f7c0: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+0001f7d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+0001f7e0: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom......module\n+0001fa70: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001fa80: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001fa90: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001faa0: 6f6d 6163 735f 646f 6d64 6563 3c2f 7469 omacs_domdec</ti\n+0001fab0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001fac0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001fad0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+0001fae0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001faf0: 3d22 4d31 3436 312e 382c 2d31 3039 302e =\"M1461.8,-1090.\n+0001fb00: 3839 4331 3339 332e 3233 2c2d 3130 3739 89C1393.23,-1079\n+0001fb10: 2e39 3320 3132 3637 2e39 332c 2d31 3035 .93 1267.93,-105\n+0001fb20: 312e 3838 2031 3138 342c 2d39 3835 2e39 1.88 1184,-985.9\n+0001fb30: 3220 3131 3331 2e39 322c 2d39 3434 2e39 2 1131.92,-944.9\n+0001fb40: 3920 3131 3332 2e30 352c 2d39 3230 2e31 9 1132.05,-920.1\n+0001fb50: 3820 3131 3034 2c2d 3836 302e 3138 2031 8 1104,-860.18 1\n+0001fb60: 3037 342e 332c 2d37 3936 2e36 3620 3130 074.3,-796.66 10\n+0001fb70: 3430 2e31 352c 2d37 3733 2e35 3120 3130 40.15,-773.51 10\n+0001fb80: 3634 2c2d 3730 372e 3537 2031 3038 382e 64,-707.57 1088.\n+0001fb90: 3433 2c2d 3634 302e 3034 2031 3135 312e 43,-640.04 1151.\n+0001fba0: 3734 2c2d 3538 302e 3236 2031 3138 362e 74,-580.26 1186.\n+0001fbb0: 3036 2c2d 3535 312e 3531 222f 3e0a 3c70 06,-551.51\"/>.<p\n+0001fbc0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+0001fbd0: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+0001fbe0: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+0001fbf0: 3138 382e 3632 2c2d 3535 332e 3934 2031 188.62,-553.94 1\n+0001fc00: 3139 342e 3132 2c2d 3534 342e 3838 2031 194.12,-544.88 1\n+0001fc10: 3138 342e 3138 2c2d 3534 382e 3533 2031 184.18,-548.53 1\n+0001fc20: 3138 382e 3632 2c2d 3535 332e 3934 222f 188.62,-553.94\"/\n+0001fc30: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001fc40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001fc50: 6d78 7072 6570 726f 6365 7373 2623 3435 mxpreprocess-\n+0001fc60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001fc70: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+0001fc80: 3e0a 3c67 2069 643d 2265 6467 6532 3139 >.<g id=\"edge219\n+0001fc90: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001fca0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001fcb0: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+0001fcc0: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n+0001fcd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001fce0: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n+0001fcf0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+0001feb0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0001fec0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0001fed0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0001fee0: 3130 3538 2e34 332c 2d32 3933 2e32 3820 1058.43,-293.28 \n+0001fef0: 3130 3637 2e33 372c 2d32 3837 2e35 3920 1067.37,-287.59 \n+0001ff00: 3130 3536 2e38 332c 2d32 3836 2e34 3720 1056.83,-286.47 \n+0001ff10: 3130 3538 2e34 332c 2d32 3933 2e32 3822 1058.43,-293.28\"\n+0001ff20: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module\n+0001ffa0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001ffb0: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001ffc0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001ffd0: 6f6d 6163 735f 6f70 7469 6f6e 733c 2f74 omacs_options</t\n+0001ffe0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001fff0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00020000: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00020010: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00020020: 643d 224d 3134 3532 2e35 382c 2d31 3039 d=\"M1452.58,-109\n+00020030: 362e 3634 4331 3139 392e 312c 2d31 3039 6.64C1199.1,-109\n+00020040: 332e 3839 2032 3034 2e37 312c 2d31 3038 3.89 204.71,-108\n+00020050: 312e 3038 2031 3437 2c2d 3130 3438 2e37 1.08 147,-1048.7\n+00020060: 3920 3131 312e 3934 2c2d 3130 3239 2e31 9 111.94,-1029.1\n+00020070: 3820 3937 2c2d 3130 3133 2e36 3620 3937 8 97,-1013.66 97\n+00020080: 2c2d 3937 332e 3439 2039 372c 2d39 3733 ,-973.49 97,-973\n+00020090: 2e34 3920 3937 2c2d 3937 332e 3439 2039 .49 97,-973.49 9\n+000200a0: 372c 2d37 3230 2e30 3120 3937 2c2d 3634 7,-720.01 97,-64\n+000200b0: 302e 3638 2037 342e 3539 2c2d 3632 332e 0.68 74.59,-623.\n+000200c0: 3420 3538 2c2d 3534 352e 3833 2033 382e 4 58,-545.83 38.\n+000200d0: 3933 2c2d 3435 362e 3636 2031 372c 2d34 93,-456.66 17,-4\n+000200e0: 3335 2e39 3820 3137 2c2d 3334 342e 3739 35.98 17,-344.79\n+000200f0: 2031 372c 2d33 3434 2e37 3920 3137 2c2d 17,-344.79 17,-\n+00020100: 3334 342e 3739 2031 372c 2d31 3534 2e31 344.79 17,-154.1\n+00020110: 3820 3137 2c2d 3736 2e35 3820 3630 392e 8 17,-76.58 609.\n+00020120: 3632 2c2d 3431 2e30 3120 3737 372e 3239 62,-41.01 777.29\n+00020130: 2c2d 3332 2e35 222f 3e0a 3c70 6f6c 7967 ,-32.5\"/>.<polyg\n+00020140: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+00020150: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+00020160: 6322 2070 6f69 6e74 733d 2237 3737 2e36 c\" points=\"777.6\n+00020170: 362c 2d33 352e 3939 2037 3837 2e34 382c 6,-35.99 787.48,\n+00020180: 2d33 312e 3939 2037 3737 2e33 312c 2d32 -31.99 777.31,-2\n+00020190: 3920 3737 372e 3636 2c2d 3335 2e39 3922 9 777.66,-35.99\"\n+000201a0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+000201b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000201c0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+000201d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000201e0: 5f67 726f 6d61 6373 5f67 6d78 6c69 6220 _gromacs_gmxlib \n+000201f0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n+00020200: 3231 2220 636c 6173 733d 2265 6467 6522 21\" class=\"edge\"\n+00020210: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00020220: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00020230: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00020240: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00020250: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+00020260: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00020270: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00020280: 6662 6662 6622 2064 3d22 4d31 3536 382e fbfbf\" d=\"M1568.\n+00020290: 342c 2d31 3039 352e 3035 4331 3638 302e 4,-1095.05C1680.\n+000202a0: 3935 2c2d 3130 3930 2e32 3220 3139 3236 95,-1090.22 1926\n+000202b0: 2e35 392c 2d31 3037 362e 3736 2032 3030 .59,-1076.76 200\n+000202c0: 362c 2d31 3034 382e 3739 2032 3035 342e 6,-1048.79 2054.\n+000202d0: 312c 2d31 3033 312e 3835 2032 3036 392e 1,-1031.85 2069.\n+000202e0: 3734 2c2d 3130 3235 2e34 3320 3231 3032 74,-1025.43 2102\n+000202f0: 2c2d 3938 352e 3932 2032 3138 352e 3832 ,-985.92 2185.82\n+00020300: 2c2d 3838 332e 3237 2032 3230 322e 3037 ,-883.27 2202.07\n+00020310: 2c2d 3532 312e 3239 2032 3136 382c 2d33 ,-521.29 2168,-3\n+00020320: 3933 2e32 3220 3231 3239 2e35 322c 2d32 93.22 2129.52,-2\n+00020330: 3438 2e35 3820 3230 3332 2e39 312c 2d32 48.58 2032.91,-2\n+00020340: 3435 2e37 3620 3138 3839 2c2d 3230 342e 45.76 1889,-204.\n+00020350: 3631 2031 3738 392e 3233 2c2d 3137 362e 61 1789.23,-176.\n+00020360: 3038 2031 3437 332e 3237 2c2d 3136 312e 08 1473.27,-161.\n+00020370: 3932 2031 3335 382e 3837 2c2d 3135 372e 92 1358.87,-157.\n+00020380: 3632 222f 3e0a 3c70 6f6c 7967 6f6e 2066 62\"/>.<polygon f\n+00020390: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+000203a0: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n+000203b0: 6f69 6e74 733d 2231 3335 382e 3838 2c2d oints=\"1358.88,-\n+000203c0: 3135 342e 3132 2031 3334 382e 3735 2c2d 154.12 1348.75,-\n+000203d0: 3135 372e 3235 2031 3335 382e 3632 2c2d 157.25 1358.62,-\n+000203e0: 3136 312e 3132 2031 3335 382e 3838 2c2d 161.12 1358.88,-\n+000203f0: 3135 342e 3132 222f 3e0a 3c2f 673e 0a3c 154.12\"/>.</g>.<\n+00020400: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00020410: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00020420: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00020430: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020440: 6e62 6e78 6d20 2d2d 3e0a 3c67 2069 643d nbnxm -->.<g id=\n+00020450: 2265 6467 6532 3330 2220 636c 6173 733d \"edge230\" class=\n+00020460: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00020470: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00020480: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00020490: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000204a0: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n+000204b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n+00020620: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00020630: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00020640: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020650: 7372 635f 6772 6f6d 6163 735f 6666 743c src_gromacs_fft<\n+00020660: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00020670: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00020680: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00020690: 3536 392e 3433 2c2d 3130 3936 2e32 3543 569.43,-1096.25C\n+000206a0: 3136 3838 2e37 362c 2d31 3039 332e 3534 1688.76,-1093.54\n+000206b0: 2031 3935 362e 3234 2c2d 3130 3833 2e36 1956.24,-1083.6\n+000206c0: 3620 3230 3430 2c2d 3130 3438 2e37 3920 6 2040,-1048.79 \n+000206d0: 3231 3037 2e32 322c 2d31 3032 302e 3831 2107.22,-1020.81\n+000206e0: 2032 3131 382e 3732 2c2d 3939 302e 3935 2118.72,-990.95\n+000206f0: 2032 3134 352c 2d39 3233 2e30 3520 3232 2145,-923.05 22\n+00020700: 3133 2e36 322c 2d37 3435 2e38 2032 3234 13.62,-745.8 224\n+00020710: 332c 2d34 3839 2032 3234 332c 2d34 3037 3,-489 2243,-407\n+00020720: 2e36 3620 3232 3433 2c2d 3430 372e 3636 .66 2243,-407.66\n+00020730: 2032 3234 332c 2d34 3037 2e36 3620 3232 2243,-407.66 22\n+00020740: 3433 2c2d 3237 392e 3932 2032 3234 332c 43,-279.92 2243,\n+00020750: 2d32 3435 2e37 3920 3232 3436 2e38 332c -245.79 2246.83,\n+00020760: 2d32 3333 2e30 3720 3232 3238 2c2d 3230 -233.07 2228,-20\n+00020770: 342e 3631 2032 3231 372e 382c 2d31 3839 4.61 2217.8,-189\n+00020780: 2e31 3920 3232 3030 2e38 352c 2d31 3737 .19 2200.85,-177\n+00020790: 2e33 3620 3231 3836 2e30 372c 2d31 3639 .36 2186.07,-169\n+000207a0: 2e32 3422 2f3e 0a3c 706f 6c79 676f 6e20 .24\"/>.<polygon \n+000207b0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+000207c0: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n+000207d0: 706f 696e 7473 3d22 3231 3837 2e32 352c points=\"2187.25,\n+000207e0: 2d31 3635 2e39 3220 3231 3736 2e37 362c -165.92 2176.76,\n+000207f0: 2d31 3634 2e34 3520 3231 3834 2e30 352c -164.45 2184.05,\n+00020800: 2d31 3732 2e31 3420 3231 3837 2e32 352c -172.14 2187.25,\n+00020810: 2d31 3635 2e39 3222 2f3e 0a3c 2f67 3e0a -165.92\"/>.</g>.\n+00020820: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00020830: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00020840: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00020850: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00020860: 5f6c 6973 7465 645f 666f 7263 6573 202d _listed_forces -\n+00020870: 2d3e 0a3c 6720 6964 3d22 6564 6765 3231 ->.<g id=\"edge21\n+00020880: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+00020890: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+000208a0: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n+000208b0: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n+000208c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000208d0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+000208e0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module\n+00020b00: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00020b10: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+00020b20: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00020b30: 6f6d 6163 735f 6577 616c 643c 2f74 6974 omacs_ewald</tit\n+00020b40: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00020b50: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00020b60: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00020b70: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00020b80: 224d 3135 3639 2e35 382c 2d31 3039 372e \"M1569.58,-1097.\n+00020b90: 3133 4331 3635 362c 2d31 3039 352e 3539 13C1656,-1095.59\n+00020ba0: 2031 3832 312e 3939 2c2d 3130 3837 2e32 1821.99,-1087.2\n+00020bb0: 3920 3139 3537 2c2d 3130 3438 2e37 3920 9 1957,-1048.79 \n+00020bc0: 3230 3139 2e31 2c2d 3130 3331 2e30 3820 2019.1,-1031.08 \n+00020bd0: 3230 3435 2e36 332c 2d31 3033 342e 3636 2045.63,-1034.66\n+00020be0: 2032 3038 382c 2d39 3835 2e39 3220 3231 2088,-985.92 21\n+00020bf0: 3239 2e35 372c 2d39 3338 2e31 3120 3231 29.57,-938.11 21\n+00020c00: 3233 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2d32 23.07 1739.64,-2\n+00020cf0: 3238 2e30 3520 3137 3430 2e37 2c2d 3232 28.05 1740.7,-22\n+00020d00: 312e 3133 222f 3e0a 3c2f 673e 0a3c 212d 1.13\"/>.</g>.<!-\n+00020d10: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00020d20: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00020d30: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00020d40: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n+00020d50: 6420 2d2d 3e0a 3c67 2069 643d 2265 6467 d -->.<g id=\"edg\n+00020d60: 6532 3239 2220 636c 6173 733d 2265 6467 e229\" class=\"edg\n+00020d70: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00020d80: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00020d90: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+00020da0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00020db0: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd</titl\n+00020dc0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00020dd0: 6f6e 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392c 2d34 49,-531.4 949,-4\n+00020ec0: 3930 2e34 3120 3932 302e 3437 2c2d 3434 90.41 920.47,-44\n+00020ed0: 392e 3833 2039 3030 2e39 322c 2d34 3236 9.83 900.92,-426\n+00020ee0: 2e38 3322 2f3e 0a3c 706f 6c79 676f 6e20 .83\"/>.<polygon \n+00020ef0: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00020f00: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00020f10: 706f 696e 7473 3d22 3930 332e 3433 2c2d points=\"903.43,-\n+00020f20: 3432 342e 3339 2038 3934 2e32 2c2d 3431 424.39 894.2,-41\n+00020f30: 392e 3139 2038 3938 2e31 372c 2d34 3239 9.19 898.17,-429\n+00020f40: 2e30 3120 3930 332e 3433 2c2d 3432 342e .01 903.43,-424.\n+00020f50: 3339 222f 3e0a 3c2f 673e 0a3c 212d 2d20 39\"/>.</g>.<!-- \n+00020f60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00020f70: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00020f80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020f90: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00020fa0: 7065 7320 2d2d 3e0a 3c67 2069 643d 2265 pes -->.<g id=\"e\n+00020fb0: 6467 6532 3230 2220 636c 6173 733d 2265 dge220\" class=\"e\n+00020fc0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00020fd0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020fe0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00020ff0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00021000: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00021010: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n 00021150: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n-000211c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000211d0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-000211e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000211f0: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n-00021200: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...<\n-00021300: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f 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2f74 romacs_gmxlib......modul\n-00021720: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00021730: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-00021740: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00021750: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio.\n-00021820: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n-00021910: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00021920: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00021930: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00021940: 756e 7574 696c 6974 793c 2f74 6974 6c65 unutility</title\n-00021950: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00021960: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00021970: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-00021980: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00021990: 3133 3936 2e39 362c 2d33 3533 2e38 3443 1396.96,-353.84C\n-000219a0: 3133 3831 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ge\">.<title>modu\n-00022320: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00022330: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n-00022340: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00022350: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00022360: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-000223f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_gro\n-000224e0: 6d61 6373 5f67 6d78 6c69 6226 2334 353b macs_gmxlib-\n-000224f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00022500: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald......\n-00022670: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00022680: 6373 5f67 6d78 6c69 6226 2334 353b 2667 cs_gmxlib-&g\n-00022690: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000226a0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n-000226b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000226c0: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 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3d22 .....mod\n-00022e70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00022e80: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n-00022e90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00022ea0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-00022eb0: 6f72 3c2f 7469 746c 653e 0a3c 7061 7468 or.\n-00022f70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n-00023040: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00021160: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00021170: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+00021180: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00021190: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+000211a0: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n+000211b0: 6532 3135 2220 636c 6173 733d 2265 6467 e215\" class=\"edg\n+000211c0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+000211d0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+000211e0: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+000211f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00021200: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+00021210: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne.....<\n+000214a0: 6720 6964 3d22 6564 6765 3232 3222 2063 g id=\"edge222\" c\n+000214b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000214d0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+000214e0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+000214f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00021500: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+00021510: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh.....<\n+000216b0: 6720 6964 3d22 6564 6765 3233 3122 2063 g id=\"edge231\" c\n+000216c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000216e0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+000216f0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00021700: 756c 655f 7372 635f 7465 7374 7574 696c ule_src_testutil\n+00021710: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.\n+000217d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+00021840: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+000218b0: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+000218c0: 6c65 7326 2334 353b 2667 743b 6d6f 6475 les->modu\n+000218d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+000218e0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......module_src_gro\n+00021ab0: 6d61 6373 5f74 6162 6c65 7326 2334 353b macs_tables-\n+00021ac0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00021ad0: 726f 6d61 6373 5f6d 6473 7061 6e3c 2f74 romacs_mdspan....<\n+00021bd0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00021be0: 726f 6d61 6373 5f74 6162 6c65 7326 2334 romacs_tables\n+00021bf0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00021c00: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00021c10: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->..module\n+00021c40: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+00021c50: 6c65 7326 2334 353b 2667 743b 6d6f 6475 les->modu\n+00021c60: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00021c70: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00021c80: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00021c90: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00021ca0: 2220 643d 224d 3637 382e 342c 2d32 3331 \" d=\"M678.4,-231\n+00021cb0: 2e30 3743 3636 332e 3237 2c2d 3235 352e .07C663.27,-255.\n+00021cc0: 3320 3633 302e 3336 2c2d 3330 392e 3433 3 630.36,-309.43\n+00021cd0: 2036 3235 2c2d 3333 302e 3335 2036 3232 625,-330.35 622\n+00021ce0: 2e30 342c 2d33 3431 2e39 3220 3631 372e .04,-341.92 617.\n+00021cf0: 3931 2c2d 3334 372e 3631 2036 3235 2c2d 91,-347.61 625,-\n+00021d00: 3335 372e 3232 2036 3537 2e33 322c 2d34 357.22 657.32,-4\n+00021d10: 3030 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dule_src_gromacs\n+00022060: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n+00022070: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022080: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n+00022090: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000220a0: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+000220b0: 6422 2064 3d22 4d31 3733 312e 3131 2c2d d\" d=\"M1731.11,-\n+000220c0: 3232 312e 3631 4331 3737 322e 3231 2c2d 221.61C1772.21,-\n+000220d0: 3232 362e 3233 2031 3835 302e 332c 2d32 226.23 1850.3,-2\n+000220e0: 3338 2e33 3420 3139 3130 2c2d 3236 372e 38.34 1910,-267.\n+000220f0: 3438 2031 3938 342e 3537 2c2d 3330 332e 48 1984.57,-303.\n+00022100: 3838 2032 3031 372e 3134 2c2d 3331 362e 88 2017.14,-316.\n+00022110: 3220 3230 3438 2c2d 3339 332e 3232 2032 2 2048,-393.22 2\n+00022120: 3039 392e 3433 2c2d 3532 312e 3620 3139 099.43,-521.6 19\n+00022130: 3334 2e36 392c 2d36 3535 2e37 3820 3138 34.69,-655.78 18\n+00022140: 3639 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6475 6c65 \">.<title>module\n+00022230: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+00022240: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n+00022250: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00022260: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec....<\n+000223c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000223d0: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+000223e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000223f0: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+00022400: 3e0a 3c67 2069 643d 2265 6467 6532 3338 >..\n+00022420: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00022430: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n+00022440: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00022450: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00022460: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+00022590: 3c67 2069 643d 2265 6467 6532 3336 2220 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class=\"edge\">.<t\n+00022cb0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00022cc0: 6772 6f6d 6163 735f 6d61 7468 2623 3435 gromacs_math-\n+00022cd0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00022ce0: 6772 6f6d 6163 735f 6d64 7370 616e 3c2f gromacs_mdspan</\n+00022cf0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00022d00: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00022d10: 2272 6564 2220 643d 224d 3430 312e 392c \"red\" d=\"M401.9,\n+00022d20: 2d32 3038 2e31 3943 3432 322e 3932 2c2d -208.19C422.92,-\n+00022d30: 3139 382e 3336 2034 3537 2e31 372c 2d31 198.36 457.17,-1\n+00022d40: 3832 2e33 3220 3438 322e 312c 2d31 3730 82.32 482.1,-170\n+00022d50: 2e36 3522 2f3e 0a3c 706f 6c79 676f 6e20 .65\"/>.<polygon \n+00022d60: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n+00022d70: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n+00022d80: 3438 332e 392c 2d31 3733 2e36 3620 3439 483.9,-173.66 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6820 6669 6c6c itle>.<path fill\n+00022e80: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00022e90: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00022ea0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00022eb0: 643d 224d 3930 312e 3234 2c2d 3431 362e d=\"M901.24,-416.\n+00022ec0: 3639 4339 3136 2e38 342c 2d34 3235 2e31 69C916.84,-425.1\n+00022ed0: 3420 3933 392e 3037 2c2d 3433 392e 3032 4 939.07,-439.02\n+00022ee0: 2039 3534 2c2d 3435 362e 3039 2039 3833 954,-456.09 983\n+00022ef0: 2e33 372c 2d34 3839 2e36 3820 3937 352e .37,-489.68 975.\n+00022f00: 3233 2c2d 3530 382e 3037 2039 3939 2c2d 23,-508.07 999,-\n+00022f10: 3534 352e 3833 2031 3131 312e 3934 2c2d 545.83 1111.94,-\n+00022f20: 3732 352e 3236 2031 3135 352e 3532 2c2d 725.26 1155.52,-\n+00022f30: 3735 392e 3937 2031 3239 312c 2d39 3233 759.97 1291,-923\n+00022f40: 2e30 3520 3133 3134 2e39 312c 2d39 3531 .05 1314.91,-951\n+00022f50: 2e38 3320 3133 3137 2e38 362c 2d39 3632 .83 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3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n 00023050: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00023060: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00023070: 7372 635f 6772 6f6d 6163 735f 6d64 7370 src_gromacs_mdsp\n-00023080: 616e 3c2f 7469 746c 653e 0a3c 7061 7468 an.....\n-000231f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00023200: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00023210: 6f26 2334 353b 2667 743b 6d6f 6475 6c65 o->module\n-00023220: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00023230: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib...\n-00023340: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n-000233c0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n-000233d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000233e0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-000233f0: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......module_src_gro\n-000235d0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-000235e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000235f0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00023600: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh......m\n-000239a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000239b0: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n-000239c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000239d0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-000239e0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re......mod\n-00023c90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00023ca0: 6d64 7275 6e75 7469 6c69 7479 2623 3435 mdrunutility-\n-00023cb0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00023cc0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-00023cd0: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine......mo\n-00023e70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00023e80: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n-00023e90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00023ea0: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-00023eb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n-00023fa0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n-00024090: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-000240a0: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n-000240b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000240c0: 6163 735f 6d64 7275 6e3c 2f74 6974 6c65 acs_mdrun</title\n-000240d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000240e0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-000240f0: 2064 3d22 4d31 3136 372e 3938 2c2d 3538 d=\"M1167.98,-58\n-00024100: 382e 3534 4331 3039 312e 3735 2c2d 3537 8.54C1091.75,-57\n-00024110: 372e 3233 2039 3239 2e36 382c 2d35 3532 7.23 929.68,-552\n-00024120: 2e30 3820 3835 352e 3434 2c2d 3534 302e .08 855.44,-540.\n-00024130: 3035 222f 3e0a 3c70 6f6c 7967 6f6e 2066 05\"/>.<polygon f\n-00024140: 696c 6c3d 2272 6564 2220 7374 726f 6b65 ill=\"red\" stroke\n-00024150: 3d22 7265 6422 2070 6f69 6e74 733d 2238 =\"red\" points=\"8\n-00024160: 3535 2e35 382c 2d35 3336 2e35 3320 3834 55.58,-536.53 84\n-00024170: 352e 3135 2c2d 3533 382e 3337 2038 3534 5.15,-538.37 854\n-00024180: 2e34 362c 2d35 3433 2e34 3320 3835 352e .46,-543.43 855.\n-00024190: 3538 2c2d 3533 362e 3533 222f 3e0a 3c2f 58,-536.53\"/>.</\n-000241a0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-000241b0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-000241c0: 7574 696c 6974 7926 2334 353b 2667 743b utility->\n-000241d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000241e0: 6373 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 cs_gmxlib -->.<g\n-000241f0: 2069 643d 2265 6467 6532 3535 2220 636c id=\"edge255\" cl\n-00024200: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00024210: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00024220: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-00024230: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n-00024240: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00024250: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib....<\n-00024360: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00024370: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-00024380: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n-00024390: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-000243a0: 696c 6569 6f20 2d2d 3e0a 3c67 2069 643d ileio -->..m\n-000243d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000243e0: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n-000243f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00024400: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00024410: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-00024550: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-000245a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000245b0: 6373 5f73 656c 6563 7469 6f6e 3c2f 7469 cs_selection</ti\n-000245c0: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n-000245d0: 6465 3437 223e 3c61 2078 6c69 6e6b 3a68 de47\"><a xlink:h\n-000245e0: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n-000245f0: 6c65 5f5f 7365 6c65 6374 696f 6e2e 7868 le__selection.xh\n-00024600: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n-00024610: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n-00024620: 7365 6c65 6374 696f 6e22 3e0a 3c65 6c6c selection\">.<ell\n-00024630: 6970 7365 2066 696c 6c3d 2223 6666 6363 ipse fill=\"#ffcc\n-00024640: 6363 2220 7374 726f 6b65 3d22 626c 6163 cc\" stroke=\"blac\n-00024650: 6b22 2063 783d 2231 3532 3522 2063 793d k\" cx=\"1525\" cy=\n-00024660: 222d 3738 332e 3838 2220 7278 3d22 3339 \"-783.88\" rx=\"39\n-00024670: 2e37 2220 7279 3d22 3133 2e33 3722 2f3e 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class=\"edge\">.\n-00024760: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00024770: 635f 6772 6f6d 6163 735f 7365 6c65 6374 c_gromacs_select\n-00024780: 696f 6e26 2334 353b 2667 743b 6d6f 6475 ion->modu\n-00024790: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-000247a0: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom....\n-00024930: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n-000249b0: 6163 735f 7365 6c65 6374 696f 6e26 2334 acs_selection\n-000249c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000249d0: 5f67 726f 6d61 6373 5f6f 6e6c 696e 6568 _gromacs_onlineh\n-000249e0: 656c 703c 2f74 6974 6c65 3e0a 3c70 6174 elp..<\n-00024a80: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00024a90: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00024aa0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00024ab0: 3137 3339 2e36 352c 2d37 3335 2e30 3720 1739.65,-735.07 \n-00024ac0: 3137 3438 2e36 342c 2d37 3239 2e34 3620 1748.64,-729.46 \n-00024ad0: 3137 3338 2e31 312c 2d37 3238 2e32 3420 1738.11,-728.24 \n-00024ae0: 3137 3339 2e36 352c 2d37 3335 2e30 3722 1739.65,-735.07\"\n-00024af0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />..\n-00024b40: 0a3c 6720 6964 3d22 6564 6765 3236 3022 ..<\n-00024b60: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00024b70: 5f67 726f 6d61 6373 5f73 656c 6563 7469 _gromacs_selecti\n-00024b80: 6f6e 2623 3435 3b26 6774 3b6d 6f64 756c on->modul\n-00024b90: 655f 7372 635f 6772 6f6d 6163 735f 6f70 e_src_gromacs_op\n-00024ba0: 7469 6f6e 733c 2f74 6974 6c65 3e0a 3c70 tions...\n-00024cd0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-00024f60: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-00024f70: 6965 645f 666f 7263 6573 5f61 7768 2623 ied_forces_awh&#\n-00024f80: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00024f90: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00024fa0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 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2f3e 672.5,-304.68\"/>\n-00025240: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..<\n-000252b0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-00025330: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00025340: 6c69 6564 5f66 6f72 6365 735f 6177 6826 lied_forces_awh&\n-00025350: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00025360: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n-00025370: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......module_src_grom\n-00025550: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-00025560: 6573 5f61 7768 2623 3435 3b26 6774 3b6d es_awh->m\n-00025570: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00025580: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-00025590: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......m\n-00025710: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00025720: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-00025730: 5f61 7768 2623 3435 3b26 6774 3b6d 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6f6c 7967 6f6e 2066 696c 6c3d >....\n-000258f0: 3c67 2069 643d 2265 6467 6532 3732 2220 .module_src_\n-00025920: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00025930: 666f 7263 6573 5f61 7768 2623 3435 3b26 forces_awh-&\n-00025940: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00025950: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-00025960: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......module\n-00025ad0: 5f73 7263 5f74 6573 7475 7469 6c73 2623 _src_testutils&#\n-00025ae0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00025af0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-00025b00: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re..\n-00025c10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ....module_src_tes\n-00025cf0: 7475 7469 6c73 2623 3435 3b26 6774 3b6d tutils->m\n-00025d00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00025d10: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline......module_src_tes\n-00025ec0: 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_src_gromacs_imd\n+000230a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000230b0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+000230c0: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io..<\n+000231a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+000231b0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+000231c0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+000231d0: 3439 312e 342c 2d38 3835 2e35 3320 3439 491.4,-885.53 49\n+000231e0: 322e 3339 2c2d 3839 362e 3038 2034 3938 2.39,-896.08 498\n+000231f0: 2e32 2c2d 3838 372e 3231 2034 3931 2e34 .2,-887.21 491.4\n+00023200: 2c2d 3838 352e 3533 222f 3e0a 3c2f 673e ,-885.53\"/>.\n+00023210: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gr\n+00023450: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+00023460: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00023470: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib......module_src_gr\n+00023600: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+00023610: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00023620: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib....<\n+00023740: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00023750: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+00023760: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00023770: 6f6d 6163 735f 6d64 7479 7065 7320 2d2d omacs_mdtypes --\n+00023780: 3e0a 3c67 2069 643d 2265 6467 6532 3530 >..\n+000237a0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000237b0: 635f 6772 6f6d 6163 735f 696d 6426 2334 c_gromacs_imd\n+000237c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000237d0: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+000237e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00023920: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n+00023990: 6c65 5f73 7263 5f67 726f 6d61 6373 5f69 le_src_gromacs_i\n+000239a0: 6d64 2623 3435 3b26 6774 3b6d 6f64 756c md->modul\n+000239b0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+000239c0: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline</title\n+000239d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000239e0: 6e65 2220 7374 726f 6b65 3d22 626c 6163 ne\" stroke=\"blac\n+000239f0: 6b22 2073 7472 6f6b 652d 6461 7368 6172 k\" stroke-dashar\n+00023a00: 7261 793d 2235 2c32 2220 643d 224d 3838 ray=\"5,2\" d=\"M88\n+00023a10: 302e 3439 2c2d 3339 332e 3032 4338 3731 0.49,-393.02C871\n+00023a20: 2e30 372c 2d33 3435 2e35 3320 3833 372e .07,-345.53 837.\n+00023a30: 3637 2c2d 3137 372e 3238 2038 3235 2e34 67,-177.28 825.4\n+00023a40: 392c 2d31 3135 2e39 3122 2f3e 0a3c 706f 9,-115.91\"/>.<po\n+00023a50: 6c79 676f 6e20 6669 6c6c 3d22 626c 6163 lygon fill=\"blac\n+00023a60: 6b22 2073 7472 6f6b 653d 2262 6c61 636b k\" stroke=\"black\n+00023a70: 2220 706f 696e 7473 3d22 3832 382e 3835 \" points=\"828.85\n+00023a80: 2c2d 3131 342e 3838 2038 3233 2e34 372c ,-114.88 823.47,\n+00023a90: 2d31 3035 2e37 3520 3832 312e 3938 2c2d -105.75 821.98,-\n+00023aa0: 3131 362e 3234 2038 3238 2e38 352c 2d31 116.24 828.85,-1\n+00023ab0: 3134 2e38 3822 2f3e 0a3c 2f67 3e0a 3c21 14.88\"/>.</g>.<!\n+00023ac0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00023ad0: 6f6d 6163 735f 746f 706f 6c6f 6779 202d omacs_topology -\n+00023ae0: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3434 ->.<g id=\"node44\n+00023af0: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n+00023b00: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00023b10: 635f 6772 6f6d 6163 735f 746f 706f 6c6f c_gromacs_topolo\n+00023b20: 6779 3c2f 7469 746c 653e 0a3c 656c 6c69 gy.\n+00023b80: 0a3c 7465 7874 2074 6578 742d 616e 6368 .topolo\n+00023be0: 6779 3c2f 7465 7874 3e0a 3c2f 673e 0a3c gy..<\n+00023bf0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00023c00: 726f 6d61 6373 5f74 6f70 6f6c 6f67 7926 romacs_topology&\n+00023c10: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 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le>module_src_gr\n+00023e10: 6f6d 6163 735f 746f 706f 6c6f 6779 2623 omacs_topology&#\n+00023e20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00023e30: 635f 7465 7374 7574 696c 733c 2f74 6974 c_testutils</tit\n+00023e40: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00023e50: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+00023e60: 6422 2064 3d22 4d31 3439 302e 3039 2c2d d\" d=\"M1490.09,-\n+00023e70: 3834 342e 3732 4331 3630 392e 3837 2c2d 844.72C1609.87,-\n+00023e80: 3834 312e 3139 2031 3939 372e 3039 2c2d 841.19 1997.09,-\n+00023e90: 3832 3820 3233 3136 2c2d 3739 372e 3331 828 2316,-797.31\n+00023ea0: 2032 3333 312e 3836 2c2d 3739 352e 3738 2331.86,-795.78\n+00023eb0: 2032 3334 392e 3231 2c2d 3739 332e 3535 2349.21,-793.55\n+00023ec0: 2032 3336 342e 3436 2c2d 3739 312e 3422 2364.46,-791.4\"\n+00023ed0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00023ee0: 3d22 7265 6422 2073 7472 6f6b 653d 2272 =\"red\" stroke=\"r\n+00023ef0: 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odule_src_gromac\n+000240f0: 735f 7062 6375 7469 6c26 2334 353b 2667 s_pbcutil-&g\n+00024100: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00024110: 6d61 6373 5f67 7075 5f75 7469 6c73 3c2f macs_gpu_utils</\n+00024120: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00024130: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00024140: 2223 6266 6266 6266 2220 643d 224d 3138 \"#bfbfbf\" d=\"M18\n+00024150: 3337 2e36 362c 2d37 3730 2e32 3643 3138 37.66,-770.26C18\n+00024160: 3338 2e36 332c 2d37 3632 2e38 3420 3138 38.63,-762.84 18\n+00024170: 3339 2e39 2c2d 3735 332e 3232 2031 3834 39.9,-753.22 184\n+00024180: 312e 3034 2c2d 3734 342e 3533 222f 3e0a 1.04,-744.53\"/>.\n+00024190: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+000241a0: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+000241b0: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+000241c0: 2231 3834 342e 3531 2c2d 3734 342e 3937 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3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000242c0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000242d0: 3d22 2332 6363 6332 3822 2073 7472 6f6b =\"#2ccc28\" strok\n+000242e0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000242f0: 2220 643d 224d 3132 3731 2e38 392c 2d37 \" d=\"M1271.89,-7\n+00024300: 3838 2e33 3143 3131 3938 2e30 372c 2d37 88.31C1198.07,-7\n+00024310: 3935 2e30 3120 3130 3235 2e33 342c 2d38 95.01 1025.34,-8\n+00024320: 3131 2e31 3420 3838 312c 2d38 3333 2e33 11.14 881,-833.3\n+00024330: 3120 3734 382e 3438 2c2d 3835 332e 3636 1 748.48,-853.66\n+00024340: 2035 3932 2e30 342c 2d38 3837 2e35 3320 592.04,-887.53 \n+00024350: 3532 332e 3635 2c2d 3930 312e 3837 222f 523.65,-901.87\"/\n+00024360: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00024370: 2223 3263 6363 3238 2220 7374 726f 6b65 \"#2ccc28\" stroke\n+00024380: 3d22 2332 6363 6332 3822 2070 6f69 6e74 =\"#2ccc28\" point\n+00024390: 733d 2235 3232 2e39 2c2d 3839 382e 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Module dependency graph
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The graph below shows the dependencies between the source code modules, computed from include statements in the code. For documented modules (those that do not have a gray background), clicking on the module takes you to the module documentation. Legend for the graph can be found below the graph.

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\n Legend

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The graph below annotates the colors and line styles used in the module dependency graph above. More detailed textual annotation is below the graph.

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Node colors:

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['../tests_2nonbonded__bench_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../nonbonded__bench_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nonbonded_5fbench_2eh_72', ['nonbonded_bench.h', ['../nonbonded__bench_8h.xhtml', 1, '']]],\n ['normaldistribution_2ecpp_73', ['normaldistribution.cpp', ['../normaldistribution_8cpp.xhtml', 1, '']]],\n ['normaldistribution_2eh_74', ['normaldistribution.h', ['../normaldistribution_8h.xhtml', 1, '']]],\n ['normalmodes_2ecpp_75', ['normalmodes.cpp', ['../normalmodes_8cpp.xhtml', 1, '']]],\n ['nosehooverchains_2ecpp_76', ['nosehooverchains.cpp', ['../nosehooverchains_8cpp.xhtml', 1, '']]],\n ['nosehooverchains_2eh_77', ['nosehooverchains.h', ['../nosehooverchains_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -1,12 +1,12 @@\n var searchData = [\n ['paddedvector_2ecpp_0', ['paddedvector.cpp', ['../paddedvector_8cpp.xhtml', 1, '']]],\n ['paddedvector_2eh_1', ['paddedvector.h', ['../paddedvector_8h.xhtml', 1, '']]],\n- ['pairdist_2ecpp_2', ['pairdist.cpp', ['../tests_2pairdist_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../modules_2pairdist_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pairdist_2ecpp_2', ['pairdist.cpp', ['../modules_2pairdist_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2pairdist_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pairdist_2eh_3', ['pairdist.h', ['../pairdist_8h.xhtml', 1, '']]],\n ['pairlist_2ecpp_4', ['pairlist.cpp', ['../tests_2pairlist_8cpp.xhtml', 1, '']]],\n ['pairlist_5fimask_2eh_5', ['pairlist_imask.h', ['../pairlist__imask_8h.xhtml', 1, '']]],\n ['pairlist_5fsimd_5fkernel_2ecpp_6', ['pairlist_simd_kernel.cpp', ['../pairlist__simd__kernel_8cpp.xhtml', 1, '']]],\n ['pairlist_5fsimd_5fkernel_2eh_7', ['pairlist_simd_kernel.h', ['../pairlist__simd__kernel_8h.xhtml', 1, '']]],\n ['pairlist_5ftuning_2ecpp_8', ['pairlist_tuning.cpp', ['../pairlist__tuning_8cpp.xhtml', 1, '']]],\n@@ -31,16 +31,16 @@\n ['parrinellorahmanbarostat_2ecpp_25', ['parrinellorahmanbarostat.cpp', ['../parrinellorahmanbarostat_8cpp.xhtml', 1, '']]],\n ['parrinellorahmanbarostat_2eh_26', ['parrinellorahmanbarostat.h', ['../parrinellorahmanbarostat_8h.xhtml', 1, '']]],\n ['parser_5finternal_2eh_27', ['parser_internal.h', ['../parser__internal_8h.xhtml', 1, '']]],\n ['parsetree_2ecpp_28', ['parsetree.cpp', ['../parsetree_8cpp.xhtml', 1, '']]],\n ['parsetree_2eh_29', ['parsetree.h', ['../parsetree_8h.xhtml', 1, '']]],\n ['partition_2ecpp_30', ['partition.cpp', ['../partition_8cpp.xhtml', 1, '']]],\n ['partition_2eh_31', ['partition.h', ['../partition_8h.xhtml', 1, '']]],\n- ['path_2ecpp_32', ['path.cpp', ['../tests_2path_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../path_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['path_2ecpp_32', ['path.cpp', ['../path_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2path_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['path_2eh_33', ['path.h', ['../path_8h.xhtml', 1, '']]],\n ['pbc_2ecpp_34', ['pbc.cpp', ['../tests_2pbc_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../pbc_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pbc_5faiuc_2eh_35', ['pbc_aiuc.h', ['../pbc__aiuc_8h.xhtml', 1, '']]],\n ['pbc_5faiuc_5fsycl_2eh_36', ['pbc_aiuc_sycl.h', ['../pbc__aiuc__sycl_8h.xhtml', 1, '']]],\n@@ -71,16 +71,16 @@\n ['../tests_2plumedOptions_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['plumedoptions_2eh_59', ['plumedOptions.h', ['../plumedOptions_8h.xhtml', 1, '']]],\n ['pmalloc_2ecpp_60', ['pmalloc.cpp', ['../pmalloc_8cpp.xhtml', 1, '']]],\n ['pmalloc_2eh_61', ['pmalloc.h', ['../pmalloc_8h.xhtml', 1, '']]],\n ['pmalloc_5fhip_2ecpp_62', ['pmalloc_hip.cpp', ['../pmalloc__hip_8cpp.xhtml', 1, '']]],\n ['pmalloc_5fsycl_2ecpp_63', ['pmalloc_sycl.cpp', ['../pmalloc__sycl_8cpp.xhtml', 1, '']]],\n- 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['pme_5fforce_5fsender_5fgpu_2eh_70', ['pme_force_sender_gpu.h', ['../pme__force__sender__gpu_8h.xhtml', 1, '']]],\n@@ -150,16 +150,16 @@\n ['polynomials_2eh_134', ['polynomials.h', ['../polynomials_8h.xhtml', 1, '']]],\n ['poscalc_2ecpp_135', ['poscalc.cpp', ['../tests_2poscalc_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../poscalc_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['poscalc_2eh_136', ['poscalc.h', ['../poscalc_8h.xhtml', 1, '']]],\n ['position_2ecpp_137', ['position.cpp', ['../position_8cpp.xhtml', 1, '']]],\n ['position_2eh_138', ['position.h', ['../position_8h.xhtml', 1, '']]],\n- ['position_5frestraints_2ecpp_139', ['position_restraints.cpp', ['../tests_2position__restraints_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../position__restraints_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['position_5frestraints_2ecpp_139', ['position_restraints.cpp', ['../position__restraints_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2position__restraints_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['position_5frestraints_2eh_140', ['position_restraints.h', ['../position__restraints_8h.xhtml', 1, '']]],\n ['printtime_2eh_141', ['printtime.h', ['../printtime_8h.xhtml', 1, '']]],\n ['programcontext_2ecpp_142', ['programcontext.cpp', ['../programcontext_8cpp.xhtml', 1, '']]],\n ['programcontext_2eh_143', ['programcontext.h', ['../programcontext_8h.xhtml', 1, '']]],\n ['propagator_2ecpp_144', ['propagator.cpp', ['../propagator_8cpp.xhtml', 1, '']]],\n ['propagator_2eh_145', ['propagator.h', ['../propagator_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_f.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_f.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -1,14 +1,14 @@\n var searchData = [\n ['qmmm_2ecpp_0', ['qmmm.cpp', ['../tests_2qmmm_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../qmmm_8cpp.xhtml', 1, '(Global 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{"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/todo.xhtml", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/todo.xhtml", "unified_diff": "@@ -477,15 +477,15 @@\n

Eventually t_trxframe should be replaced by a class such as this. Currently we need to introduce BoxMatrix so that we can have a normal C++ getter that returns the contents of a box matrix, since you cannot use a real[DIM][DIM] as a function return type.

\n

Consider a std::optional work-alike type for expressing that a field may or may not have content.

\n
\n
Struct gmx_hw_opt_t
\n
During mdrunner(), if the user has left any of these values at their defaults (which tends to mean \"choose automatically\"), then those values are over-written with the result of such automation. This creates problems for the subsequent code in knowing what was done, why, and reporting correctly to the user. Find a way to improve this.
\n
Struct gmx_multisim_t
\n
Change this to class
\n-
Member gmx_pme_init (const t_commrec *cr, const NumPmeDomains &numPmeDomains, const t_inputrec *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode, PmeGpu *pmeGpu, const DeviceContext *deviceContext, const DeviceStream *deviceStream, const PmeGpuProgram *pmeGpuProgram, const gmx::MDLogger &mdlog, std::shared_ptr< PmeGridsStorage > pmeGridsStoragePtr)
\n+
Member gmx_pme_init (const t_commrec *cr, const NumPmeDomains &numPmeDomains, const t_inputrec *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode, PmeGpu *pmeGpu, const DeviceContext *deviceContext, const DeviceStream *deviceStream, const PmeGpuProgram *pmeGpuProgram, const gmx::MDLogger &mdlog, std::shared_ptr< PmeGridsStorage > pmeGridsStoragePtr)
\n
We should evolve something like a GpuManager that holds DeviceInformation* and PmeGpuProgram* and perhaps other related things whose lifetime can/should exceed that of a task (or perhaps task manager). See Issue #2522.
\n
Member GMX_UNUSED_VALUE (value)
\n
Deprecated - use gmx_unused
\n
File grompp.cpp
\n
Refactor SimulationRunner to split off SimulationPreparer, so that integration tests of grompp can stand apart from tests of mdrun.
\n
File haloexchange_mpi.cpp
\n
Add 3D case
\n@@ -565,15 +565,15 @@\n
Some renaming/refactoring, which does not impair the performance: – PmeGpuSettings -> PmeGpuTasks
\n
File pme_gpu_staging.h
\n
Some renaming/refactoring, which does not impair the performance: – bringing the function names up to guidelines – PmeGpuSettings -> PmeGpuTasks – refining GPU notation application (#2053) – renaming coefficients to charges (?)
\n
Member pme_gpu_task_enabled (const gmx_pme_t *pme)
\n
This is a rather static data that should be managed by the hardware assignment manager. For now, it is synonymous with the active PME codepath (in the absence of dynamic switching).
\n
File pme_gpu_types_host.h
\n
Some renaming/refactoring, which does not impair the performance: – bringing the function names up to guidelines – PmeGpuSettings -> PmeGpuTasks – refining GPU notation application (#2053) – renaming coefficients to charges (?)
\n-
Member pme_run_mode (const gmx_pme_t *pme)
\n+
Member pme_run_mode (const gmx_pme_t *pme)
\n
This is a rather static data that should be managed by the higher level task scheduler.
\n
Member PmeGpu::kernelParams
\n
Test whether this should be copied to the constant GPU memory once for each computation (or even less often with no box updates) instead of being an argument.
\n
Struct PmeGpuProgramImpl
\n
In future if we would need to react to either user input or auto-tuning to compile different kernels, then we might wish to revisit the number of kernels we pre-compile, and/or the management of their lifetime.
\n
Member PmeRunMode
\n
: make this enum class with gmx_pme_t C++ refactoring
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['simd4double_400', ['simd4double', ['../classgmx_1_1Simd4Double.xhtml', 1, 'gmx::Simd4Double'],\n+ ['../classgmx_1_1Simd4Double.xhtml#a92931f93554548894cd5daa60af49525', 1, 'gmx::Simd4Double::Simd4Double()']\n ]],\n- ['simd4fbool_401', ['simd4fbool', ['../classgmx_1_1Simd4FBool.xhtml#ad64754cbb774d9cab1ed08c49a6e28bc', 1, 'gmx::Simd4FBool::Simd4FBool()'],\n- ['../classgmx_1_1Simd4FBool.xhtml', 1, 'gmx::Simd4FBool']\n+ ['simd4fbool_401', ['simd4fbool', ['../classgmx_1_1Simd4FBool.xhtml', 1, 'gmx::Simd4FBool'],\n+ ['../classgmx_1_1Simd4FBool.xhtml#ad64754cbb774d9cab1ed08c49a6e28bc', 1, 'gmx::Simd4FBool::Simd4FBool()']\n ]],\n ['simd4float_402', ['simd4float', ['../classgmx_1_1Simd4Float.xhtml#a4d61d22b9955c0f6fa78804562704cbe', 1, 'gmx::Simd4Float::Simd4Float()'],\n ['../classgmx_1_1Simd4Float.xhtml', 1, 'gmx::Simd4Float']\n ]],\n ['simd4n_20implementation_403', ['SIMD4N implementation', ['../page_simd.xhtml#autotoc_md65', 1, '']]],\n ['simd4real_404', ['Simd4Real', 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frameaverager.cpp\n \n \n frameaverager.h\n \n+ \n+ histogram.cpp\n+ \n+ \n+ histogram.cpp\n+ \n+ \n+ lifetime.cpp\n+ \n+ \n+ lifetime.cpp\n+ \n \n plot.cpp\n \n \n paralleloptions.h\n \n- \n- arraydata.cpp\n- \n- \n- arraydata.cpp\n- \n- \n- average.cpp\n+ \n+ analysisdata.cpp\n \n- \n- average.cpp\n+ \n+ analysisdata.cpp\n \n \n datatest.cpp\n \n \n datatest.h\n \n- \n- histogram.cpp\n- \n- \n- histogram.cpp\n- \n- \n- lifetime.cpp\n- \n- \n- lifetime.cpp\n- \n \n mock_datamodule.cpp\n \n \n mock_datamodule.h\n \n \n awh.cpp\n \n \n awh.h\n \n+ \n+ bias.cpp\n+ \n+ \n+ bias.cpp\n+ \n \n bias.h\n \n \n biasgrid.h\n \n \n biasparams.cpp\n \n \n biasparams.h\n \n+ \n+ biassharing.cpp\n+ \n+ \n+ biassharing.cpp\n+ \n \n biassharing.h\n \n \n biasstate.h\n \n \n@@ -76445,35 +76457,23 @@\n \n \n awh_setup.cpp\n \n \n awh_setup.h\n \n- \n- bias.cpp\n- \n- \n- bias.cpp\n- \n \n bias_fep_lambda_state.cpp\n \n \n biasgrid.cpp\n \n \n biasgrid.cpp\n \n- \n- biassharing.cpp\n- \n- \n- biassharing.cpp\n- \n \n biasstate.cpp\n \n \n biasstate.cpp\n \n \n@@ -76505,14 +76505,20 @@\n \n \n colvarsMDModule.h\n \n \n colvarsMDModule_stub.cpp\n \n+ \n+ colvarsoptions.cpp\n+ \n+ \n+ colvarsoptions.cpp\n+ \n \n colvarsoptions.h\n \n \n colvarspreprocessor.h\n \n \n@@ -76520,41 +76526,41 @@\n \n \n colvarssimulationsparameters.h\n \n \n colvars.cpp\n \n- \n- colvarsoptions.cpp\n- \n- \n- colvarsoptions.cpp\n- \n \n colvarspreprocessor.cpp\n \n \n colvarspreprocessor.cpp\n \n \n densityfitting.h\n \n- \n- densityfittingamplitudelookup.h\n+ \n+ densityfittingamplitudelookup.cpp\n \n- \n- densityfittingforceprovider.cpp\n+ \n+ densityfittingamplitudelookup.cpp\n \n- \n- densityfittingforceprovider.cpp\n+ \n+ densityfittingamplitudelookup.h\n \n \n densityfittingforceprovider.h\n \n+ \n+ densityfittingoptions.cpp\n+ \n+ \n+ densityfittingoptions.cpp\n+ \n \n densityfittingoptions.h\n \n \n densityfittingoutputprovider.cpp\n \n \n@@ -76568,41 +76574,29 @@\n \n \n densityfitting.cpp\n \n \n densityfitting.cpp\n \n- \n- densityfittingamplitudelookup.cpp\n- \n- \n- densityfittingamplitudelookup.cpp\n- \n- \n- densityfittingoptions.cpp\n+ \n+ densityfittingforceprovider.cpp\n \n- \n- densityfittingoptions.cpp\n+ \n+ densityfittingforceprovider.cpp\n \n \n electricfield.cpp\n \n \n electricfield.cpp\n \n \n electricfield.h\n \n- \n- nnpot.cpp\n- \n- \n- nnpot.cpp\n- \n \n nnpot.h\n \n \n nnpotforceprovider.cpp\n \n \n@@ -76613,32 +76607,38 @@\n \n \n nnpotforceprovider_stub.cpp\n \n \n nnpotmodel.h\n \n- \n- nnpotoptions.cpp\n- \n- \n- nnpotoptions.cpp\n- \n \n nnpotoptions.h\n \n \n nnpottopologypreprocessor.cpp\n \n \n nnpottopologypreprocessor.cpp\n \n \n nnpottopologypreprocessor.h\n \n+ \n+ nnpot.cpp\n+ \n+ \n+ nnpot.cpp\n+ \n+ \n+ nnpotoptions.cpp\n+ \n+ \n+ nnpotoptions.cpp\n+ \n \n torchmodel.cpp\n \n \n torchmodel.h\n \n \n@@ -76685,80 +76685,80 @@\n \n \n plumedOptions.cpp\n \n \n plumedOptions.cpp\n \n- \n- qmmm.cpp\n- \n- \n- qmmm.cpp\n- \n \n qmmm.h\n \n- \n- qmmmforceprovider.cpp\n- \n- \n- qmmmforceprovider.cpp\n- \n \n qmmmforceprovider.h\n \n \n qmmmforceprovider_stub.cpp\n \n \n qmmminputgenerator.h\n \n \n qmmmoptions.h\n \n+ \n+ qmmmtopologypreprocessor.cpp\n+ \n+ \n+ qmmmtopologypreprocessor.cpp\n+ \n \n qmmmtopologypreprocessor.h\n \n \n qmmmtypes.h\n \n+ \n+ qmmm.cpp\n+ \n+ \n+ qmmm.cpp\n+ \n+ \n+ qmmmforceprovider.cpp\n+ \n+ \n+ qmmmforceprovider.cpp\n+ \n \n qmmminputgenerator.cpp\n \n \n qmmminputgenerator.cpp\n \n \n qmmmoptions.cpp\n \n \n qmmmoptions.cpp\n \n- \n- qmmmtopologypreprocessor.cpp\n- \n- \n- qmmmtopologypreprocessor.cpp\n- \n \n cmdlinehelpcontext.cpp\n \n \n cmdlinehelpcontext.h\n \n- \n- cmdlinehelpmodule.cpp\n- \n- \n- cmdlinehelpmodule.cpp\n- \n \n cmdlinehelpmodule.h\n \n+ \n+ cmdlinehelpwriter.cpp\n+ \n+ \n+ cmdlinehelpwriter.cpp\n+ \n \n cmdlinehelpwriter.h\n \n \n cmdlineinit.cpp\n \n gmx_run_cmain\n@@ -76922,14 +76922,44 @@\n \n hasSuffixFromNoAppend\n \n \n add_suffix_to_output_names\n \n \n+ \n+ pargs.cpp\n+ \n+ nenum\n+ \n+ \n+ opt2parg_int\n+ \n+ \n+ opt2parg_bool\n+ \n+ \n+ opt2parg_real\n+ \n+ \n+ opt2parg_str\n+ \n+ \n+ opt2parg_bSet\n+ \n+ \n+ opt2parg_enum\n+ \n+ \n+ parse_common_args\n+ \n+ \n+ \n+ pargs.cpp\n+ \n \n pargs.h\n \n PCA_CAN_VIEW\n \n \n PCA_CAN_BEGIN\n@@ -76985,19 +77015,19 @@\n \n \n shellcompletions.cpp\n \n \n shellcompletions.h\n \n- \n- cmdlinehelpwriter.cpp\n+ \n+ cmdlinehelpmodule.cpp\n \n- \n- cmdlinehelpwriter.cpp\n+ \n+ cmdlinehelpmodule.cpp\n \n \n cmdlinemodulemanagertest.cpp\n \n \n cmdlinemodulemanagertest.h\n \n@@ -77060,44 +77090,14 @@\n \n add_suffix_to_output_names\n \n \n \n filenm.cpp\n \n- \n- pargs.cpp\n- \n- nenum\n- \n- \n- opt2parg_int\n- \n- \n- opt2parg_bool\n- \n- \n- opt2parg_real\n- \n- \n- opt2parg_str\n- \n- \n- opt2parg_bSet\n- \n- \n- opt2parg_enum\n- \n- \n- parse_common_args\n- \n- \n- \n- pargs.cpp\n- \n \n viewit.cpp\n \n canViewFileType\n \n \n numberOfPossibleFiles\n@@ -77147,20 +77147,14 @@\n \n \n coordinatefileenums.h\n \n \n frameconverterenums.h\n \n- \n- register.cpp\n- \n- \n- register.cpp\n- \n \n register.h\n \n \n iframeconverter.h\n \n \n@@ -77171,20 +77165,14 @@\n \n \n outputselector.cpp\n \n \n outputselector.h\n \n- \n- setatoms.cpp\n- \n- \n- setatoms.cpp\n- \n \n setatoms.h\n \n \n setbox.h\n \n \n@@ -77195,29 +77183,17 @@\n \n \n setprecision.cpp\n \n \n setprecision.h\n \n- \n- setstarttime.cpp\n- \n- \n- setstarttime.cpp\n- \n \n setstarttime.h\n \n- \n- settimestep.cpp\n- \n- \n- settimestep.cpp\n- \n \n settimestep.h\n \n \n setvelocities.cpp\n \n \n@@ -77243,35 +77219,125 @@\n \n \n outputadapters.h\n \n \n outputadapters.h\n \n+ \n+ register.cpp\n+ \n+ \n+ register.cpp\n+ \n \n requirements.cpp\n \n \n requirements.cpp\n \n \n requirements.h\n \n \n requirements.h\n \n+ \n+ setatoms.cpp\n+ \n+ \n+ setatoms.cpp\n+ \n \n setbothtime.cpp\n \n+ \n+ setstarttime.cpp\n+ \n+ \n+ setstarttime.cpp\n+ \n+ \n+ settimestep.cpp\n+ \n+ \n+ settimestep.cpp\n+ \n \n testmodule.cpp\n \n \n testmodule.h\n \n+ \n+ autocorr.cpp\n+ \n+ MODE\n+ \n+ \n+ \n+ \n+ \n+ enNorm\n+ \n+ \n+ enCos\n+ \n+ \n+ enSin\n+ \n+ \n+ bACFinit\n+ \n+ \n+ acf\n+ \n+ \n+ Leg\n+ \n+ \n+ low_do_four_core\n+ \n+ \n+ do_ac_core\n+ \n+ \n+ normalize_acf\n+ \n+ \n+ average_acf\n+ \n+ \n+ norm_and_scale_vectors\n+ \n+ \n+ dump_tmp\n+ \n+ \n+ do_four_core\n+ \n+ \n+ low_do_autocorr\n+ \n+ \n+ add_acf_pargs\n+ \n+ \n+ do_autocorr\n+ \n+ \n+ get_acfnout\n+ \n+ \n+ get_acffitfn\n+ \n+ \n+ \n+ autocorr.cpp\n+ \n \n autocorr.h\n \n eacNormal\n \n \n eacCos\n@@ -77522,23 +77588,14 @@\n \n print_and_integrate\n \n \n evaluate_integral\n \n \n- \n- manyautocorrelation.cpp\n- \n- many_auto_correl\n- \n- \n- \n- manyautocorrelation.cpp\n- \n \n manyautocorrelation.h\n \n many_auto_correl\n \n \n \n@@ -77549,86 +77606,29 @@\n \n \n polynomials.h\n \n LegendreP\n \n \n- \n- autocorr.cpp\n- \n- MODE\n- \n- \n- \n- \n- \n- enNorm\n- \n- \n- enCos\n- \n- \n- enSin\n- \n- \n- bACFinit\n- \n- \n- acf\n- \n- \n- Leg\n- \n- \n- low_do_four_core\n- \n- \n- do_ac_core\n- \n- \n- normalize_acf\n- \n- \n- average_acf\n- \n- \n- norm_and_scale_vectors\n- \n- \n- dump_tmp\n- \n- \n- do_four_core\n- \n- \n- low_do_autocorr\n- \n- \n- add_acf_pargs\n- \n- \n- do_autocorr\n- \n- \n- get_acfnout\n- \n- \n- get_acffitfn\n- \n- \n- \n- autocorr.cpp\n- \n \n correlationdataset.cpp\n \n \n correlationdataset.h\n \n+ \n+ manyautocorrelation.cpp\n+ \n+ many_auto_correl\n+ \n+ \n+ \n+ manyautocorrelation.cpp\n+ \n \n atomdistribution.cpp\n \n numRanks\n \n \n get_commbuffer_counts\n@@ -78656,20 +78656,14 @@\n \n \n localatomsetdata.cpp\n \n \n localatomsetdata.h\n \n- \n- localatomsetmanager.cpp\n- \n- \n- localatomsetmanager.cpp\n- \n \n localatomsetmanager.h\n \n \n localtopology.cpp\n \n atomInMolblockFromGlobalAtomnr\n@@ -79025,14 +79019,20 @@\n \n \n haloexchange_mpi.cpp\n \n \n hashedmap.cpp\n \n+ \n+ localatomsetmanager.cpp\n+ \n+ \n+ localatomsetmanager.cpp\n+ \n \n utility.cpp\n \n dim2char\n \n \n make_tric_corr_matrix\n@@ -79040,14 +79040,50 @@\n \n check_screw_box\n \n \n dd_resize_atominfo_and_state\n \n \n+ \n+ utility.h\n+ \n+ isDlbOn\n+ \n+ \n+ isDlbDisabled\n+ \n+ \n+ dim2char\n+ \n+ \n+ make_tric_corr_matrix\n+ \n+ \n+ check_screw_box\n+ \n+ \n+ ddGetAtomInfo\n+ \n+ \n+ dd_load_count\n+ \n+ \n+ dd_resize_atominfo_and_state\n+ \n+ \n+ atomToAtomIntoDomainToDomainCutoff\n+ \n+ \n+ domainToDomainIntoAtomToDomainCutoff\n+ \n+ \n+ \n+ utility.h\n+ \n \n analysismodule.h\n \n \n analysismodule.h\n \n \n@@ -79316,101 +79352,14 @@\n \n \n long_range_correction.h\n \n ewald_LRcorrection\n \n \n- \n- pme.cpp\n- \n- gmxCacheLineSize\n- \n- \n- pme_gpu_supports_build\n- \n- \n- pme_gpu_supports_input\n- \n- \n- pme_gpu_mixed_mode_supports_input\n- \n- \n- pme_gpu_check_restrictions\n- \n- \n- pme_run_mode\n- \n- \n- pme_get_pinning_policy\n- \n- \n- setup_coordinate_communication\n- \n- \n- mult_up\n- \n- \n- estimate_pme_load_imbalance\n- \n- \n- init_overlap_comm\n- \n- \n- minimalPmeGridSize\n- \n- \n- numGridLinesForExtendedHaloRegion\n- \n- \n- getGridSpacingFromBox\n- \n- \n- gmx_pme_check_restrictions\n- \n- \n- initGrids\n- \n- \n- gmx_pme_init\n- \n- \n- gmx_pme_reinit\n- \n- \n- gmx_pme_calc_energy\n- \n- \n- calc_initial_lb_coeffs\n- \n- \n- calc_next_lb_coeffs\n- \n- \n- gmx_pme_do\n- \n- \n- parallel_3dfft_destroy\n- \n- \n- gmx_pme_destroy\n- \n- \n- gmx_pme_destroy\n- \n- \n- gmx_pme_reinit_atoms\n- \n- \n- gmx_pme_grid_matches\n- \n- \n- \n- pme.cpp\n- \n \n pme.h\n \n \n \n \n GMX_SUM_GRID_FORWARD\n@@ -80990,14 +80939,101 @@\n \n pmeSplineAndSpreadKernel\n \n \n \n pme_spread_sycl.h\n \n+ \n+ pme.cpp\n+ \n+ gmxCacheLineSize\n+ \n+ \n+ pme_gpu_supports_build\n+ \n+ \n+ pme_gpu_supports_input\n+ \n+ \n+ pme_gpu_mixed_mode_supports_input\n+ \n+ \n+ pme_gpu_check_restrictions\n+ \n+ \n+ pme_run_mode\n+ \n+ \n+ pme_get_pinning_policy\n+ \n+ \n+ setup_coordinate_communication\n+ \n+ \n+ mult_up\n+ \n+ \n+ estimate_pme_load_imbalance\n+ \n+ \n+ init_overlap_comm\n+ \n+ \n+ minimalPmeGridSize\n+ \n+ \n+ numGridLinesForExtendedHaloRegion\n+ \n+ \n+ getGridSpacingFromBox\n+ \n+ \n+ gmx_pme_check_restrictions\n+ \n+ \n+ initGrids\n+ \n+ \n+ gmx_pme_init\n+ \n+ \n+ gmx_pme_reinit\n+ \n+ \n+ gmx_pme_calc_energy\n+ \n+ \n+ calc_initial_lb_coeffs\n+ \n+ \n+ calc_next_lb_coeffs\n+ \n+ \n+ gmx_pme_do\n+ \n+ \n+ parallel_3dfft_destroy\n+ \n+ \n+ gmx_pme_destroy\n+ \n+ \n+ gmx_pme_destroy\n+ \n+ \n+ gmx_pme_reinit_atoms\n+ \n+ \n+ gmx_pme_grid_matches\n+ \n+ \n+ \n+ pme.cpp\n+ \n \n pmebsplinetest.cpp\n \n \n pmegathertest.cpp\n \n \n@@ -81032,41 +81068,14 @@\n \n \n calcgrid.h\n \n calcFftGrid\n \n \n- \n- fft.cpp\n- \n- gmx_many_fft_t\n- \n- \n- gmx_fft_init_many_1d\n- \n- \n- gmx_fft_init_many_1d_real\n- \n- \n- gmx_fft_many_1d\n- \n- \n- gmx_fft_many_1d_real\n- \n- \n- gmx_many_fft_destroy\n- \n- \n- gmx_fft_transpose_2d\n- \n- \n- \n- fft.cpp\n- \n \n fft.h\n \n gmx_fft_direction\n \n \n GMX_FFT_FORWARD\n@@ -81509,14 +81518,41 @@\n \n \n rocfft_common_utils.cpp\n \n \n rocfft_common_utils.h\n \n+ \n+ fft.cpp\n+ \n+ gmx_many_fft_t\n+ \n+ \n+ gmx_fft_init_many_1d\n+ \n+ \n+ gmx_fft_init_many_1d_real\n+ \n+ \n+ gmx_fft_many_1d\n+ \n+ \n+ gmx_fft_many_1d_real\n+ \n+ \n+ gmx_many_fft_destroy\n+ \n+ \n+ gmx_fft_transpose_2d\n+ \n+ \n+ \n+ fft.cpp\n+ \n \n fft_mpi.cpp\n \n \n checkpoint.h\n \n GMX_IGNORE_FSYNC_FAILURE_ENV\n@@ -81620,53 +81656,14 @@\n \n read_checkpoint_part_and_step\n \n \n read_checkpoint_simulation_part_and_filenames\n \n \n- \n- confio.cpp\n- \n- write_sto_conf_indexed\n- \n- \n- write_sto_conf\n- \n- \n- write_sto_conf_mtop\n- \n- \n- get_stx_coordnum\n- \n- \n- makeChainIdentifiersAfterTprReading\n- \n- \n- tpx_make_chain_identifiers\n- \n- \n- read_stx_conf\n- \n- \n- readConfAndAtoms\n- \n- \n- readConfAndTopology\n- \n- \n- read_tps_conf\n- \n- \n- \n- confio.cpp\n- \n- PrintTo\n- \n- \n \n enxio.cpp\n \n enx_version\n \n \n enx_block_id_name\n@@ -81899,119 +81896,14 @@\n \n get_espresso_coordnum\n \n \n write_espresso_conf_indexed\n \n \n- \n- filetypes.cpp\n- \n- NTRXS\n- \n- \n- NTRCOMPRESSED\n- \n- \n- NTROS\n- \n- \n- NTRNS\n- \n- \n- NSTOS\n- \n- \n- NSTXS\n- \n- \n- NTPSS\n- \n- \n- \n- \n- \n- eftASC\n- \n- \n- eftXDR\n- \n- \n- eftTNG\n- \n- \n- eftGEN\n- \n- \n- eftNR\n- \n- \n- trxs\n- \n- \n- trcompressed\n- \n- \n- tros\n- \n- \n- trns\n- \n- \n- stos\n- \n- \n- stxs\n- \n- \n- tpss\n- \n- \n- deffile\n- \n- \n- ftp2ext\n- \n- \n- ftp2ext_generic\n- \n- \n- ftp2ext_with_dot\n- \n- \n- ftp2generic_count\n- \n- \n- ftp2generic_list\n- \n- \n- ftp2desc\n- \n- \n- ftp_is_text\n- \n- \n- ftp_is_xdr\n- \n- \n- ftp2defnm\n- \n- \n- ftp2defopt\n- \n- \n- fn2ftp\n- \n- \n- fn2ftp\n- \n- \n- \n- filetypes.cpp\n- \n \n g96io.cpp\n \n CHAR_SHIFT\n \n \n read_g96_pos\n@@ -82613,20 +82505,14 @@\n \n write_hconf_p\n \n \n write_conf_p\n \n \n- \n- h5md.cpp\n- \n- \n- h5md.cpp\n- \n \n h5md.h\n \n \n h5md_guard.cpp\n \n \n@@ -82715,122 +82601,14 @@\n \n xdr_xtc_get_last_frame_time\n \n \n xdr_xtc_get_last_frame_number\n \n \n- \n- matio.cpp\n- \n- NMAP\n- \n- \n- mapper\n- \n- \n- mk_matrix\n- \n- \n- done_matrix\n- \n- \n- searchcmap\n- \n- \n- getcmap\n- \n- \n- readcmap\n- \n- \n- printcmap\n- \n- \n- writecmap\n- \n- \n- fgetline\n- \n- \n- skipstr\n- \n- \n- line2string\n- \n- \n- findLabelInLine\n- \n- \n- read_xpm_entry\n- \n- \n- read_xpm_matrix\n- \n- \n- matrix2real\n- \n- \n- write_xpm_header\n- \n- \n- calc_nmid\n- \n- \n- write_xpm_map3\n- \n- \n- pr_simple_cmap\n- \n- \n- pr_discrete_cmap\n- \n- \n- write_xpm_map_split\n- \n- \n- write_xpm_map\n- \n- \n- writeXpmAxis\n- \n- \n- write_xpm_data\n- \n- \n- write_xpm_data3\n- \n- \n- write_xpm_data_split\n- \n- \n- write_xpm_m\n- \n- \n- write_xpm3\n- \n- \n- write_xpm3\n- \n- \n- write_xpm_split\n- \n- \n- write_xpm_split\n- \n- \n- write_xpm\n- \n- \n- write_xpm\n- \n- \n- \n- matio.cpp\n- \n \n matio.h\n \n MAT_SPATIAL_X\n \n \n MAT_SPATIAL_Y\n@@ -83150,26 +82928,38 @@\n \n gmx_md5_append\n \n \n gmx_md5_finish\n \n \n+ \n+ mrcdensitymap.cpp\n+ \n+ \n+ mrcdensitymap.cpp\n+ \n \n mrcdensitymap.h\n \n \n mrcdensitymapheader.cpp\n \n \n mrcdensitymapheader.cpp\n \n \n mrcdensitymapheader.h\n \n+ \n+ mrcserializer.cpp\n+ \n+ \n+ mrcserializer.cpp\n+ \n \n mrcserializer.h\n \n \n mtxio.cpp\n \n GMX_MTXIO_MAGIC_NUMBER\n@@ -83330,14 +83120,89 @@\n \n gmx_conect_generate\n \n \n gmx_fprintf_pdb_atomline\n \n \n+ \n+ readinp.cpp\n+ \n+ read_inpfile\n+ \n+ \n+ flatKeyValueTreeFromInpFile\n+ \n+ \n+ sort_inp\n+ \n+ \n+ write_inpfile\n+ \n+ \n+ replace_inp_entry\n+ \n+ \n+ search_einp\n+ \n+ \n+ mark_einp_set\n+ \n+ \n+ get_einp\n+ \n+ \n+ get_eint\n+ \n+ \n+ get_eint\n+ \n+ \n+ get_eint64\n+ \n+ \n+ get_eint64\n+ \n+ \n+ get_ereal\n+ \n+ \n+ get_ereal\n+ \n+ \n+ get_estr\n+ \n+ \n+ get_estr\n+ \n+ \n+ get_eeenum\n+ \n+ \n+ get_eeenum\n+ \n+ \n+ get_eenum\n+ \n+ \n+ printStringNewline\n+ \n+ \n+ printStringNoNewline\n+ \n+ \n+ setStringEntry\n+ \n+ \n+ setStringEntry\n+ \n+ \n+ \n+ readinp.cpp\n+ \n \n readinp.h\n \n WriteMdpHeader\n \n \n no\n@@ -83414,109 +83279,745 @@\n \n setStringEntry\n \n \n \n rgb.h\n \n+ \n+ checkpoint.cpp\n+ \n+ CPT_MAGIC1\n+ \n+ \n+ CPT_MAGIC2\n+ \n+ \n+ StateKineticEntry\n+ \n+ \n+ EkinNumber\n+ \n+ \n+ EkinHalfStep\n+ \n+ \n+ DEkinDLambda\n+ \n+ \n+ Mvcos\n+ \n+ \n+ EkinFullStep\n+ \n+ \n+ EkinHalfStepOld\n+ \n+ \n+ EkinNoseHooverScaleFullStep\n+ \n+ \n+ EkinNoseHooverScaleHalfStep\n+ \n+ \n+ VelocityScale\n+ \n+ \n+ EkinTotal\n+ \n+ \n+ Count\n+ \n+ \n+ StateEnergyEntry\n+ \n+ \n+ N\n+ \n+ \n+ Aver\n+ \n+ \n+ Sum\n+ \n+ \n+ NumSum\n+ \n+ \n+ SumSim\n+ \n+ \n+ NumSumSim\n+ \n+ \n+ NumSteps\n+ \n+ \n+ NumStepsSim\n+ \n+ \n+ DeltaHNN\n+ \n+ \n+ DeltaHList\n+ \n+ \n+ DeltaHStartTime\n+ \n+ \n+ DeltaHStartLambda\n+ \n+ \n+ Count\n+ \n+ \n+ StatePullEntry\n+ \n+ \n+ NumCoordinates\n+ \n+ \n+ NumGroups\n+ \n+ \n+ NumValuesInXSum\n+ \n+ \n+ NumValuesInFSum\n+ \n+ \n+ Count\n+ \n+ \n+ StatePullCoordEntry\n+ \n+ \n+ ValueReferenceSum\n+ \n+ \n+ ValueSum\n+ \n+ \n+ DR01Sum\n+ \n+ \n+ DR23Sum\n+ \n+ \n+ DR45Sum\n+ \n+ \n+ FScalarSum\n+ \n+ \n+ DynaxSum\n+ \n+ \n+ Count\n+ \n+ \n+ StatePullGroupEntry\n+ \n+ \n+ XSum\n+ \n+ \n+ Count\n+ \n+ \n+ StateFepEntry\n+ \n+ \n+ IsEquilibrated\n+ \n+ \n+ NumAtLambdaStats\n+ \n+ \n+ NumAtLambdaEquil\n+ \n+ \n+ WangLandauHistogram\n+ \n+ \n+ WangLandauDelta\n+ \n+ \n+ SumWeights\n+ \n+ \n+ SumDG\n+ \n+ \n+ SumMinVar\n+ \n+ \n+ SumVar\n+ \n+ \n+ Accump\n+ \n+ \n+ Accumm\n+ \n+ \n+ Accump2\n+ \n+ \n+ Accumm2\n+ \n+ \n+ Tij\n+ \n+ \n+ TijEmp\n+ \n+ \n+ Count\n+ \n+ \n+ StateAwhEntry\n+ \n+ \n+ InInitial\n+ \n+ \n+ EquilibrateHistogram\n+ \n+ \n+ HistogramSize\n+ \n+ \n+ NumPoints\n+ \n+ \n+ CoordPoint\n+ \n+ \n+ UmbrellaGridPoint\n+ \n+ \n+ UpdateList\n+ \n+ \n+ LogScaledSampleWeight\n+ \n+ \n+ NumUpdates\n+ \n+ \n+ ForceCorrelationGrid\n+ \n+ \n+ Count\n+ \n+ \n+ StatePullCommunicationEntry\n+ \n+ \n+ PreviousStepCom\n+ \n+ \n+ Count\n+ \n+ \n+ CptElementType\n+ \n+ \n+ integer\n+ \n+ \n+ realnum\n+ \n+ \n+ real3\n+ \n+ \n+ matrix3x3\n+ \n+ \n+ cpt_version\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ cp_warning\n+ \n+ \n+ cp_error\n+ \n+ \n+ do_cpt_string_err\n+ \n+ \n+ do_cpt_int\n+ \n+ \n+ do_cpt_u_chars\n+ \n+ \n+ do_cpt_enum_as_int\n+ \n+ \n+ do_cpt_n_enum_as_int\n+ \n+ \n+ do_cpt_int_err\n+ \n+ \n+ do_cpt_bool_err\n+ \n+ \n+ do_cpt_step_err\n+ \n+ \n+ do_cpt_double_err\n+ \n+ \n+ do_cpt_real_err\n+ \n+ \n+ do_cpt_n_rvecs_err\n+ \n+ \n+ sizeOfXdrType\n+ \n+ \n+ xdrProc\n+ \n+ \n+ listXdrVector\n+ \n+ \n+ convertArrayRealPrecision\n+ \n+ \n+ convertArrayRealPrecision\n+ \n+ \n+ convertArrayRealPrecision\n+ \n+ \n+ doVectorLow\n+ \n+ \n+ doVector\n+ \n+ \n+ doRealArrayRef\n+ \n+ \n+ realArrayRefFromRVecArrayRef\n+ \n+ \n+ doRvecVector\n+ \n+ \n+ do_cpte_reals\n+ \n+ \n+ do_cpte_real\n+ \n+ \n+ do_cpte_ints\n+ \n+ \n+ do_cpte_int\n+ \n+ \n+ do_cpte_bool\n+ \n+ \n+ do_cpte_doubles\n+ \n+ \n+ do_cpte_double\n+ \n+ \n+ do_cpte_matrix\n+ \n+ \n+ do_cpte_nmatrix\n+ \n+ \n+ do_cpte_matrices\n+ \n+ \n+ do_cpt_header\n+ \n+ \n+ do_cpt_footer\n+ \n+ \n+ do_cpt_state\n+ \n+ \n+ do_cpt_ekinstate\n+ \n+ \n+ do_cpt_swapstate\n+ \n+ \n+ do_cpt_enerhist\n+ \n+ \n+ doCptPullCoordHist\n+ \n+ \n+ doCptPullGroupHist\n+ \n+ \n+ doCptPullHist\n+ \n+ \n+ do_cpt_df_hist\n+ \n+ \n+ do_cpt_EDstate\n+ \n+ \n+ do_cpt_correlation_grid\n+ \n+ \n+ do_cpt_awh_bias\n+ \n+ \n+ do_cpt_awh\n+ \n+ \n+ do_cpt_mdmodules\n+ \n+ \n+ do_cpt_files\n+ \n+ \n+ write_checkpoint_data\n+ \n+ \n+ check_int\n+ \n+ \n+ check_string\n+ \n+ \n+ check_match\n+ \n+ \n+ read_checkpoint\n+ \n+ \n+ load_checkpoint\n+ \n+ \n+ read_checkpoint_part_and_step\n+ \n+ \n+ read_checkpoint_data\n+ \n+ \n+ read_checkpoint_trxframe\n+ \n+ \n+ list_checkpoint\n+ \n+ \n+ read_checkpoint_simulation_part_and_filenames\n+ \n+ \n+ \n+ checkpoint.cpp\n+ \n+ \n+ checkpoint.cpp\n+ \n+ \n+ confio.cpp\n+ \n+ write_sto_conf_indexed\n+ \n+ \n+ write_sto_conf\n+ \n+ \n+ write_sto_conf_mtop\n+ \n+ \n+ get_stx_coordnum\n+ \n+ \n+ makeChainIdentifiersAfterTprReading\n+ \n+ \n+ tpx_make_chain_identifiers\n+ \n+ \n+ read_stx_conf\n+ \n+ \n+ readConfAndAtoms\n+ \n+ \n+ readConfAndTopology\n+ \n+ \n+ read_tps_conf\n+ \n+ \n+ \n+ confio.cpp\n+ \n+ PrintTo\n+ \n+ \n \n fileioxdrserializer.cpp\n \n \n filemd5.cpp\n \n- \n- mrcdensitymap.cpp\n+ \n+ filetypes.cpp\n+ \n+ NTRXS\n+ \n+ \n+ NTRCOMPRESSED\n+ \n+ \n+ NTROS\n+ \n+ \n+ NTRNS\n+ \n+ \n+ NSTOS\n+ \n+ \n+ NSTXS\n+ \n+ \n+ NTPSS\n+ \n+ \n+ \n+ \n+ \n+ eftASC\n+ \n+ \n+ eftXDR\n+ \n+ \n+ eftTNG\n+ \n+ \n+ eftGEN\n+ \n+ \n+ eftNR\n+ \n+ \n+ trxs\n+ \n+ \n+ trcompressed\n+ \n+ \n+ tros\n+ \n+ \n+ trns\n+ \n+ \n+ stos\n+ \n+ \n+ stxs\n+ \n+ \n+ tpss\n+ \n+ \n+ deffile\n+ \n+ \n+ ftp2ext\n+ \n+ \n+ ftp2ext_generic\n+ \n+ \n+ ftp2ext_with_dot\n+ \n+ \n+ ftp2generic_count\n+ \n+ \n+ ftp2generic_list\n+ \n+ \n+ ftp2desc\n+ \n+ \n+ ftp_is_text\n+ \n+ \n+ ftp_is_xdr\n+ \n+ \n+ ftp2defnm\n+ \n+ \n+ ftp2defopt\n+ \n+ \n+ fn2ftp\n+ \n+ \n+ fn2ftp\n+ \n \n- \n- mrcdensitymap.cpp\n+ \n+ filetypes.cpp\n \n- \n- mrcserializer.cpp\n+ \n+ h5md.cpp\n \n- \n- mrcserializer.cpp\n+ \n+ h5md.cpp\n \n- \n- readinp.cpp\n- \n- read_inpfile\n+ \n+ matio.cpp\n+ \n+ NMAP\n \n- \n- flatKeyValueTreeFromInpFile\n+ \n+ mapper\n \n- \n- sort_inp\n+ \n+ mk_matrix\n \n- \n- write_inpfile\n+ \n+ done_matrix\n \n- \n- replace_inp_entry\n+ \n+ searchcmap\n \n- \n- search_einp\n+ \n+ getcmap\n \n- \n- mark_einp_set\n+ \n+ readcmap\n \n- \n- get_einp\n+ \n+ printcmap\n \n- \n- get_eint\n+ \n+ writecmap\n \n- \n- get_eint\n+ \n+ fgetline\n \n- \n- get_eint64\n+ \n+ skipstr\n \n- \n- get_eint64\n+ \n+ line2string\n \n- \n- get_ereal\n+ \n+ findLabelInLine\n \n- \n- get_ereal\n+ \n+ read_xpm_entry\n \n- \n- get_estr\n+ \n+ read_xpm_matrix\n \n- \n- get_estr\n+ \n+ matrix2real\n \n- \n- get_eeenum\n+ \n+ write_xpm_header\n \n- \n- get_eeenum\n+ \n+ calc_nmid\n \n- \n- get_eenum\n+ \n+ write_xpm_map3\n \n- \n- printStringNewline\n+ \n+ pr_simple_cmap\n \n- \n- printStringNoNewline\n+ \n+ pr_discrete_cmap\n \n- \n- setStringEntry\n+ \n+ write_xpm_map_split\n \n- \n- setStringEntry\n+ \n+ write_xpm_map\n+ \n+ \n+ writeXpmAxis\n+ \n+ \n+ write_xpm_data\n+ \n+ \n+ write_xpm_data3\n+ \n+ \n+ write_xpm_data_split\n+ \n+ \n+ write_xpm_m\n+ \n+ \n+ write_xpm3\n+ \n+ \n+ write_xpm3\n+ \n+ \n+ write_xpm_split\n+ \n+ \n+ write_xpm_split\n+ \n+ \n+ write_xpm\n+ \n+ \n+ write_xpm\n \n \n- \n- readinp.cpp\n- \n- \n- xvgio.cpp\n+ \n+ matio.cpp\n \n \n timecontrol.cpp\n \n \n timecontrol.cpp\n \n@@ -83531,41 +84032,14 @@\n \n setTimeValue\n \n \n unsetTimeValue\n \n \n- \n- timecontrol.h\n- \n- TimeControl\n- \n- \n- Begin\n- \n- \n- End\n- \n- \n- Delta\n- \n- \n- Count\n- \n- \n- timeValue\n- \n- \n- setTimeValue\n- \n- \n- unsetTimeValue\n- \n- \n \n tngio.cpp\n \n \n tngio.cpp\n \n tng_trajectory_t\n@@ -83618,14 +84092,44 @@\n \n gmx_tng_get_box_output_interval\n \n \n gmx_tng_get_lambda_output_interval\n \n \n+ \n+ xvgio.cpp\n+ \n+ \n+ timecontrol.h\n+ \n+ TimeControl\n+ \n+ \n+ Begin\n+ \n+ \n+ End\n+ \n+ \n+ Delta\n+ \n+ \n+ Count\n+ \n+ \n+ timeValue\n+ \n+ \n+ setTimeValue\n+ \n+ \n+ unsetTimeValue\n+ \n+ \n \n tngio.h\n \n gmx_tng_trajectory_t\n \n \n gmx_tng_open\n@@ -87002,14 +87506,47 @@\n \n tot_nmat\n \n \n gmx_mdmat\n \n \n+ \n+ gmx_mindist.cpp\n+ \n+ NSHIFT_MAX\n+ \n+ \n+ NFILE\n+ \n+ \n+ periodic_dist\n+ \n+ \n+ periodic_mindist_plot\n+ \n+ \n+ calc_dist\n+ \n+ \n+ dist_plot\n+ \n+ \n+ find_residues\n+ \n+ \n+ dump_res\n+ \n+ \n+ gmx_mindist\n+ \n+ \n+ \n+ gmx_mindist.cpp\n+ \n \n gmx_nmeig.cpp\n \n NFILE\n \n \n cv_corr\n@@ -88571,47 +89108,14 @@\n \n gmx_chi\n \n \n \n gmx_chi.cpp\n \n- \n- gmx_mindist.cpp\n- \n- NSHIFT_MAX\n- \n- \n- NFILE\n- \n- \n- periodic_dist\n- \n- \n- periodic_mindist_plot\n- \n- \n- calc_dist\n- \n- \n- dist_plot\n- \n- \n- find_residues\n- \n- \n- dump_res\n- \n- \n- gmx_mindist\n- \n- \n- \n- gmx_mindist.cpp\n- \n \n thermochemistry.cpp\n \n eigenvalueToFrequency\n \n \n calcZeroPointEnergy\n@@ -88745,14 +89249,53 @@\n \n opt2fn_main\n \n \n gmx_fatal_collective\n \n \n+ \n+ nb_free_energy.h\n+ \n+ gmx_nb_free_energy_kernel\n+ \n+ \n+ \n+ nb_softcore.h\n+ \n+ quadraticApproximationCoulomb\n+ \n+ \n+ reactionFieldQuadraticPotential\n+ \n+ \n+ ewaldQuadraticPotential\n+ \n+ \n+ lennardJonesQuadraticPotential\n+ \n+ \n+ \n+ nonbonded.h\n+ \n+ GMX_NONBONDED_DO_FORCE\n+ \n+ \n+ GMX_NONBONDED_DO_SHIFTFORCE\n+ \n+ \n+ GMX_NONBONDED_DO_FOREIGNLAMBDA\n+ \n+ \n+ GMX_NONBONDED_DO_POTENTIAL\n+ \n+ \n+ GMX_NONBONDED_DO_SR\n+ \n+ \n \n nb_free_energy.cpp\n \n STATE_A\n \n \n STATE_B\n@@ -88862,53 +89405,14 @@\n \n gmx_nb_free_energy_kernel\n \n \n \n nb_free_energy.cpp\n \n- \n- nb_free_energy.h\n- \n- gmx_nb_free_energy_kernel\n- \n- \n- \n- nb_softcore.h\n- \n- quadraticApproximationCoulomb\n- \n- \n- reactionFieldQuadraticPotential\n- \n- \n- ewaldQuadraticPotential\n- \n- \n- lennardJonesQuadraticPotential\n- \n- \n- \n- nonbonded.h\n- \n- GMX_NONBONDED_DO_FORCE\n- \n- \n- GMX_NONBONDED_DO_SHIFTFORCE\n- \n- \n- GMX_NONBONDED_DO_FOREIGNLAMBDA\n- \n- \n- GMX_NONBONDED_DO_POTENTIAL\n- \n- \n- GMX_NONBONDED_DO_SR\n- \n- \n \n nrnb.cpp\n \n nbdata\n \n \n pr_two\n@@ -89450,53 +89954,71 @@\n \n \n calch.h\n \n calc_h_pos\n \n \n- \n- convparm.cpp\n- \n- round_check\n+ \n+ convparm.h\n+ \n+ shouldConvertInteractionType\n \n- \n- set_ljparams\n+ \n+ convertInteractionsOfType\n \n- \n- assign_param\n+ \n+ \n+ editconf.cpp\n+ \n+ NPA\n \n- \n- enter_params\n+ \n+ NFILE\n \n- \n- append_interaction\n+ \n+ calc_mass\n \n- \n- enter_function\n+ \n+ calc_geom\n \n- \n- shouldConvertInteractionType\n+ \n+ center_conf\n \n- \n- convertInteractionsOfType\n+ \n+ scale_conf\n \n- \n- \n- convparm.cpp\n- \n- \n- convparm.h\n- \n- shouldConvertInteractionType\n+ \n+ read_bfac\n \n- \n- convertInteractionsOfType\n+ \n+ set_pdb_conf_bfac\n+ \n+ \n+ pdb_legend\n+ \n+ \n+ visualize_images\n+ \n+ \n+ visualize_box\n+ \n+ \n+ calc_rotmatrix\n+ \n+ \n+ renum_resnr\n+ \n+ \n+ gmx_editconf\n \n \n+ \n+ editconf.cpp\n+ \n \n editconf.h\n \n gmx_editconf\n \n \n \n@@ -89801,29 +90323,14 @@\n \n do_vsites\n \n \n do_h_mass\n \n \n- \n- genconf.cpp\n- \n- NFILE\n- \n- \n- rand_rot\n- \n- \n- gmx_genconf\n- \n- \n- \n- genconf.cpp\n- \n \n genconf.h\n \n gmx_genconf\n \n \n \n@@ -89864,20 +90371,68 @@\n \n \n genhydro.h\n \n add_h\n \n \n+ \n+ genion.cpp\n+ \n+ NFILE\n+ \n+ \n+ groupsCloserThanCutoffWithPbc\n+ \n+ \n+ solventMoleculeIndices\n+ \n+ \n+ insert_ion\n+ \n+ \n+ aname\n+ \n+ \n+ sort_ions\n+ \n+ \n+ update_topol\n+ \n+ \n+ invertIndexGroup\n+ \n+ \n+ gmx_genion\n+ \n+ \n+ \n+ genion.cpp\n+ \n \n genion.h\n \n gmx_genion\n \n \n+ \n+ genrestr.cpp\n+ \n+ npargs\n+ \n+ \n+ NFILE\n+ \n+ \n+ gmx_genrestr\n+ \n+ \n+ \n+ genrestr.cpp\n+ \n \n genrestr.h\n \n gmx_genrestr\n \n \n \n@@ -90011,23 +90566,14 @@\n \n cpp_error\n \n \n checkAndWarnForUnusedDefines\n \n \n- \n- gpp_atomtype.cpp\n- \n- search_atomtypes\n- \n- \n- \n- gpp_atomtype.cpp\n- \n \n gpp_atomtype.h\n \n \n gpp_bond_atomtype.h\n \n \n@@ -90086,14 +90632,125 @@\n \n gen_nnb\n \n \n generate_excl\n \n \n+ \n+ grompp.cpp\n+ \n+ NFILE\n+ \n+ \n+ rm_interactions\n+ \n+ \n+ check_atom_names\n+ \n+ \n+ check_bonds_timestep\n+ \n+ \n+ check_vel\n+ \n+ \n+ check_shells_inputrec\n+ \n+ \n+ nint_ftype\n+ \n+ \n+ renumber_moltypes\n+ \n+ \n+ molinfo2mtop\n+ \n+ \n+ new_status\n+ \n+ \n+ copy_state\n+ \n+ \n+ cont_status\n+ \n+ \n+ read_posres\n+ \n+ \n+ sumComForRestraints\n+ \n+ \n+ subComFromRestraints\n+ \n+ \n+ calcPosresCom\n+ \n+ \n+ gen_posres\n+ \n+ \n+ set_wall_atomtype\n+ \n+ \n+ nrdf_internal\n+ \n+ \n+ spline1d\n+ \n+ \n+ interpolate1d\n+ \n+ \n+ setup_cmap\n+ \n+ \n+ init_cmap_grid\n+ \n+ \n+ count_constraints\n+ \n+ \n+ calc_temp\n+ \n+ \n+ get_max_reference_temp\n+ \n+ \n+ checkForUnboundAtoms\n+ \n+ \n+ checkForUnboundAtoms\n+ \n+ \n+ haveDecoupledModeInMol\n+ \n+ \n+ checkDecoupledModeAccuracy\n+ \n+ \n+ set_verlet_buffer\n+ \n+ \n+ maxNonPerturbedExclusionDistance\n+ \n+ \n+ checkExclusionDistances\n+ \n+ \n+ deformInitFlow\n+ \n+ \n+ gmx_grompp\n+ \n+ \n+ \n+ grompp.cpp\n+ \n \n grompp.h\n \n gmx_grompp\n \n \n \n@@ -90266,50 +90923,14 @@\n \n \n hizzie.h\n \n set_histp\n \n \n- \n- insert_molecules.cpp\n- \n- RotationType\n- \n- \n- XYZ\n- \n- \n- Z\n- \n- \n- None\n- \n- \n- Count\n- \n- \n- c_rotationTypeNames\n- \n- \n- center_molecule\n- \n- \n- generate_trial_conf\n- \n- \n- isInsertionAllowed\n- \n- \n- insert_mols\n- \n- \n- \n- insert_molecules.cpp\n- \n \n insert_molecules.h\n \n \n makeexclusiondistances.cpp\n \n makeExclusionDistances\n@@ -90923,53 +91544,14 @@\n \n readResidueDatabase\n \n \n print_resall\n \n \n- \n- solvate.cpp\n- \n- NFILE\n- \n- \n- sort_molecule\n- \n- \n- rm_res_pbc\n- \n- \n- replicateSolventBox\n- \n- \n- removeSolventBoxOverlap\n- \n- \n- removeSolventOutsideShell\n- \n- \n- removeSolventOverlappingWithSolute\n- \n- \n- removeExtraSolventMolecules\n- \n- \n- add_solv\n- \n- \n- update_top\n- \n- \n- gmx_solvate\n- \n- \n- \n- solvate.cpp\n- \n \n solvate.h\n \n gmx_solvate\n \n \n \n@@ -91058,139 +91640,151 @@\n \n filter_ter\n \n \n choose_ter\n \n \n- \n- editconf.cpp\n- \n- NPA\n- \n- \n- NFILE\n- \n- \n- calc_mass\n- \n- \n- calc_geom\n- \n- \n- center_conf\n- \n- \n- scale_conf\n- \n- \n- read_bfac\n+ \n+ convparm.cpp\n+ \n+ round_check\n \n- \n- set_pdb_conf_bfac\n+ \n+ set_ljparams\n \n- \n- pdb_legend\n+ \n+ assign_param\n \n- \n- visualize_images\n+ \n+ enter_params\n \n- \n- visualize_box\n+ \n+ append_interaction\n \n- \n- calc_rotmatrix\n+ \n+ enter_function\n \n- \n- renum_resnr\n+ \n+ shouldConvertInteractionType\n \n- \n- gmx_editconf\n+ \n+ convertInteractionsOfType\n \n \n- \n- editconf.cpp\n+ \n+ convparm.cpp\n \n- \n- genion.cpp\n- \n+ \n+ genconf.cpp\n+ \n NFILE\n \n- \n- groupsCloserThanCutoffWithPbc\n- \n- \n- solventMoleculeIndices\n- \n- \n- insert_ion\n- \n- \n- aname\n- \n- \n- sort_ions\n- \n- \n- update_topol\n- \n- \n- invertIndexGroup\n+ \n+ rand_rot\n \n- \n- gmx_genion\n+ \n+ gmx_genconf\n \n \n- \n- genion.cpp\n+ \n+ genconf.cpp\n \n- \n- genrestr.cpp\n- \n- npargs\n- \n- \n- NFILE\n- \n- \n- gmx_genrestr\n+ \n+ gpp_atomtype.cpp\n+ \n+ search_atomtypes\n \n \n- \n- genrestr.cpp\n+ \n+ gpp_atomtype.cpp\n \n \n gpp_bond_atomtype.cpp\n \n \n gpp_bond_atomtype.cpp\n \n \n grompp_directives.cpp\n \n- \n- tomorse.cpp\n- \n- read_dissociation_energies\n+ \n+ insert_molecules.cpp\n+ \n+ RotationType\n \n- \n- nequal\n+ \n+ XYZ\n \n- \n- search_e_diss\n+ \n+ Z\n \n- \n- convert_harmonics\n+ \n+ None\n+ \n+ \n+ Count\n+ \n+ \n+ c_rotationTypeNames\n+ \n+ \n+ center_molecule\n+ \n+ \n+ generate_trial_conf\n+ \n+ \n+ isInsertionAllowed\n+ \n+ \n+ insert_mols\n \n \n- \n- tomorse.h\n- \n- convert_harmonics\n+ \n+ insert_molecules.cpp\n+ \n+ \n+ solvate.cpp\n+ \n+ NFILE\n+ \n+ \n+ sort_molecule\n+ \n+ \n+ rm_res_pbc\n+ \n+ \n+ replicateSolventBox\n+ \n+ \n+ removeSolventBoxOverlap\n+ \n+ \n+ removeSolventOutsideShell\n+ \n+ \n+ removeSolventOverlappingWithSolute\n \n+ \n+ removeExtraSolventMolecules\n+ \n+ \n+ add_solv\n+ \n+ \n+ update_top\n+ \n+ \n+ gmx_solvate\n+ \n+ \n+ \n+ solvate.cpp\n \n \n topdirs.cpp\n \n \n topdirs.cpp\n \n@@ -91244,14 +91838,35 @@\n \n DS_Search\n \n \n DS_Check_Order\n \n \n+ \n+ tomorse.cpp\n+ \n+ read_dissociation_energies\n+ \n+ \n+ nequal\n+ \n+ \n+ search_e_diss\n+ \n+ \n+ convert_harmonics\n+ \n+ \n+ \n+ tomorse.h\n+ \n+ convert_harmonics\n+ \n+ \n \n topdirs.h\n \n Directive\n \n \n d_defaults\n@@ -91880,14 +92495,20 @@\n \n \n device_stream_hip.cpp\n \n issueClFlushInStream\n \n \n+ \n+ device_stream_manager.cpp\n+ \n+ \n+ device_stream_manager.cpp\n+ \n \n device_stream_manager.h\n \n \n device_stream_ocl.cpp\n \n issueClFlushInStream\n@@ -92555,20 +93176,14 @@\n \n \n device_availability.cpp\n \n \n device_buffer.cpp\n \n- \n- device_stream_manager.cpp\n- \n- \n- device_stream_manager.cpp\n- \n \n devicetransfers.cpp\n \n \n devicetransfers.h\n \n \n@@ -93434,32 +94049,14 @@\n \n gmx_sparsematrix_compress\n \n \n gmx_sparsematrix_vector_multiply\n \n \n- \n- bonded.cpp\n- \n- c_bondedKernelFlavorStrings\n- \n- \n- cmap_dihs\n- \n- \n- calculateSimpleBond\n- \n- \n- nrnbIndex\n- \n- \n- \n- bonded.cpp\n- \n \n bonded.h\n \n BondedKernelFlavor\n \n \n ForcesSimdWhenAvailable\n@@ -93668,14 +94265,35 @@\n \n \n manage_threading.h\n \n setup_bonded_threading\n \n \n+ \n+ orires.cpp\n+ \n+ extendStateWithOriresHistory\n+ \n+ \n+ diagonalize_orires_tensors\n+ \n+ \n+ print_orires_log\n+ \n+ \n+ calc_orires_dev\n+ \n+ \n+ orires\n+ \n+ \n+ \n+ orires.cpp\n+ \n \n orires.h\n \n extendStateWithOriresHistory\n \n \n calc_orires_dev\n@@ -93755,14 +94373,32 @@\n \n compute_factors_restrdihs\n \n \n compute_factors_cbtdihs\n \n \n+ \n+ bonded.cpp\n+ \n+ c_bondedKernelFlavorStrings\n+ \n+ \n+ cmap_dihs\n+ \n+ \n+ calculateSimpleBond\n+ \n+ \n+ nrnbIndex\n+ \n+ \n+ \n+ bonded.cpp\n+ \n \n position_restraints.cpp\n \n posres_wrapper\n \n \n posres_wrapper_lambda\n@@ -93770,59 +94406,14 @@\n \n fbposres_wrapper\n \n \n \n position_restraints.cpp\n \n- \n- utilities.h\n- \n- MathOptimization\n- \n- \n- Safe\n- \n- \n- Unsafe\n- \n- \n- gmx_within_tol\n- \n- \n- gmx_numzero\n- \n- \n- check_int_multiply_for_overflow\n- \n- \n- gmx_feenableexcept\n- \n- \n- gmx_fedisableexcept\n- \n- \n- gmxShouldEnableFPExceptions\n- \n- \n- \n- utilities.h\n- \n- ftypeIsListedPotential\n- \n- \n- ftype_is_bonded_potential\n- \n- \n- \n- utilities.h\n- \n- genQmmmIndices\n- \n- \n \n 3dtransforms.cpp\n \n N\n \n \n gmx_mat4_copy\n@@ -93845,14 +94436,20 @@\n \n gmx_mat4_print\n \n \n gmx_vec4_print\n \n \n+ \n+ densityfit.cpp\n+ \n+ \n+ densityfit.cpp\n+ \n \n densityfittingforce.cpp\n \n \n densityfittingforce.cpp\n \n \n@@ -93884,26 +94481,14 @@\n \n reset_x_ndim\n \n \n reset_x\n \n \n- \n- exponentialmovingaverage.cpp\n- \n- \n- exponentialmovingaverage.cpp\n- \n- \n- functions.cpp\n- \n- \n- functions.cpp\n- \n \n 3dtransforms.h\n \n WW\n \n \n vec4\n@@ -94076,19 +94661,19 @@\n \n pr_rvecs\n \n \n prRVecs\n \n \n- \n- neldermead.cpp\n+ \n+ invertmatrix.cpp\n \n- \n- neldermead.cpp\n+ \n+ invertmatrix.cpp\n \n \n nrjac.cpp\n \n do_rotate\n \n \n@@ -94121,35 +94706,35 @@\n \n \n coordinatetransformation.cpp\n \n \n coordinatetransformation.cpp\n \n- \n- densityfit.cpp\n- \n- \n- densityfit.cpp\n- \n \n dofit.cpp\n \n+ \n+ exponentialmovingaverage.cpp\n+ \n+ \n+ exponentialmovingaverage.cpp\n+ \n+ \n+ functions.cpp\n+ \n+ \n+ functions.cpp\n+ \n \n gausstransform.cpp\n \n \n gausstransform.cpp\n \n- \n- invertmatrix.cpp\n- \n- \n- invertmatrix.cpp\n- \n \n matrix.cpp\n \n DEBUG_MATRIX\n \n \n alloc_matrix\n@@ -94175,50 +94760,29 @@\n \n \n matrix.cpp\n \n \n multidimarray.cpp\n \n+ \n+ neldermead.cpp\n+ \n+ \n+ neldermead.cpp\n+ \n \n paddedvector.cpp\n \n \n testarrayrefs.h\n \n \n vectypes.cpp\n \n- \n- utilities.cpp\n- \n- gmx_within_tol\n- \n- \n- gmx_numzero\n- \n- \n- check_int_multiply_for_overflow\n- \n- \n- gmx_feenableexcept\n- \n- \n- gmx_fedisableexcept\n- \n- \n- gmxShouldEnableFPExceptions\n- \n- \n- \n- utilities.cpp\n- \n- genQmmmIndices\n- \n- \n \n veccompare.cpp\n \n cmp_rvec\n \n \n cmp_ivec\n@@ -94259,14 +94823,20 @@\n \n pr_rvecs\n \n \n prRVecs\n \n \n+ \n+ boxdeformation.cpp\n+ \n+ \n+ boxdeformation.cpp\n+ \n \n boxdeformation.h\n \n \n broadcaststructs.cpp\n \n bcastPaddedRVecVector\n@@ -94307,107 +94877,14 @@\n \n broadcastStateWithoutDynamics\n \n \n init_parallel\n \n \n- \n- calc_verletbuf.cpp\n- \n- verletbufGetListSetup\n- \n- \n- verletbufGetSafeListSetup\n- \n- \n- getMass\n- \n- \n- get_vsite_masses\n- \n- \n- getResolutions\n- \n- \n- getVerletBufferAtomtypes\n- \n- \n- constrained_atom_sigma2\n- \n- \n- get_atom_sigma2\n- \n- \n- approx_2dof\n- \n- \n- energyDriftAtomPair\n- \n- \n- energyDrift\n- \n- \n- surface_frac\n- \n- \n- md3_force_switch\n- \n- \n- getVdwDerivatives\n- \n- \n- getElecDerivatives\n- \n- \n- displacementVariance\n- \n- \n- maxSigma\n- \n- \n- computeEffectiveAtomDensity\n- \n- \n- computeEffectiveAtomDensity\n- \n- \n- getForceDerivatives\n- \n- \n- pressureError\n- \n- \n- calcVerletBufferSize\n- \n- \n- verletBufferPressureError\n- \n- \n- minCellSizeFromPairlistBuffer\n- \n- \n- chanceOfAtomCrossingCell\n- \n- \n- getAtomConstraintProps\n- \n- \n- chanceOfUpdateGroupCrossingCell\n- \n- \n- chanceOfUpdateGroupCrossingCell\n- \n- \n- minCellSizeForAtomDisplacement\n- \n- \n- \n- calc_verletbuf.cpp\n- \n \n calc_verletbuf.h\n \n ChanceTarget\n \n \n Atom\n@@ -94799,14 +95276,44 @@\n \n addCorrectionBeyondCutoff\n \n \n \n dispersioncorrection.h\n \n+ \n+ ebin.cpp\n+ \n+ mk_ebin\n+ \n+ \n+ done_ebin\n+ \n+ \n+ get_ebin_space\n+ \n+ \n+ add_ebin\n+ \n+ \n+ add_ebin_indexed\n+ \n+ \n+ ebin_increase_count\n+ \n+ \n+ reset_ebin_sums\n+ \n+ \n+ pr_ebin\n+ \n+ \n+ \n+ ebin.cpp\n+ \n \n ebin.h\n \n \n \n \n eprNORMAL\n@@ -94883,20 +95390,14 @@\n \n accumulatePotentialEnergies\n \n \n accumulateKineticLambdaComponents\n \n \n- \n- energydrifttracker.cpp\n- \n- \n- energydrifttracker.cpp\n- \n \n energydrifttracker.h\n \n \n energyoutput.h\n \n \n@@ -95834,20 +96335,14 @@\n \n \n settle_gpu_internal.h\n \n \n settle_gpu_internal_sycl.cpp\n \n- \n- shake.cpp\n- \n- \n- shake.cpp\n- \n \n shake.h\n \n \n sighandler.cpp\n \n gmx_signal_name\n@@ -95930,20 +96425,14 @@\n \n gmx_got_usr_signal\n \n \n \n sim_util.cpp\n \n- \n- simulationsignal.cpp\n- \n- \n- simulationsignal.cpp\n- \n \n simulationsignal.h\n \n \n \n \n eglsCHKPT\n@@ -96023,14 +96512,107 @@\n \n \n stophandler.cpp\n \n \n stophandler.h\n \n+ \n+ calc_verletbuf.cpp\n+ \n+ verletbufGetListSetup\n+ \n+ \n+ verletbufGetSafeListSetup\n+ \n+ \n+ getMass\n+ \n+ \n+ get_vsite_masses\n+ \n+ \n+ getResolutions\n+ \n+ \n+ getVerletBufferAtomtypes\n+ \n+ \n+ constrained_atom_sigma2\n+ \n+ \n+ get_atom_sigma2\n+ \n+ \n+ approx_2dof\n+ \n+ \n+ energyDriftAtomPair\n+ \n+ \n+ energyDrift\n+ \n+ \n+ surface_frac\n+ \n+ \n+ md3_force_switch\n+ \n+ \n+ getVdwDerivatives\n+ \n+ \n+ getElecDerivatives\n+ \n+ \n+ displacementVariance\n+ \n+ \n+ maxSigma\n+ \n+ \n+ computeEffectiveAtomDensity\n+ \n+ \n+ computeEffectiveAtomDensity\n+ \n+ \n+ getForceDerivatives\n+ \n+ \n+ pressureError\n+ \n+ \n+ calcVerletBufferSize\n+ \n+ \n+ verletBufferPressureError\n+ \n+ \n+ minCellSizeFromPairlistBuffer\n+ \n+ \n+ chanceOfAtomCrossingCell\n+ \n+ \n+ getAtomConstraintProps\n+ \n+ \n+ chanceOfUpdateGroupCrossingCell\n+ \n+ \n+ chanceOfUpdateGroupCrossingCell\n+ \n+ \n+ minCellSizeForAtomDisplacement\n+ \n+ \n+ \n+ calc_verletbuf.cpp\n+ \n \n calcvir.cpp\n \n upd_vir\n \n \n calc_x_times_f\n@@ -96059,43 +96641,19 @@\n \n GPU_CONSTRAINTS_SUPPORTED\n \n \n \n constrtestrunners_gpu.cpp\n \n- \n- ebin.cpp\n- \n- mk_ebin\n- \n- \n- done_ebin\n- \n- \n- get_ebin_space\n- \n- \n- add_ebin\n- \n- \n- add_ebin_indexed\n- \n- \n- ebin_increase_count\n- \n- \n- reset_ebin_sums\n- \n- \n- pr_ebin\n- \n+ \n+ energydrifttracker.cpp\n \n- \n- ebin.cpp\n+ \n+ energydrifttracker.cpp\n \n \n energyoutput.cpp\n \n conrmsd_nm\n \n \n@@ -96245,35 +96803,62 @@\n \n GPU_SETTLE_SUPPORTED\n \n \n \n settletestrunners_gpu.cpp\n \n- \n- updategroups.cpp\n+ \n+ shake.cpp\n \n- \n- updategroups.cpp\n+ \n+ shake.cpp\n+ \n+ \n+ simulationsignal.cpp\n+ \n+ \n+ simulationsignal.cpp\n+ \n+ \n+ updategroupscog.cpp\n+ \n+ \n+ updategroupscog.cpp\n \n \n watersystem.h\n \n+ \n+ wholemoleculetransform.cpp\n+ \n+ \n+ wholemoleculetransform.cpp\n+ \n \n tgroup.cpp\n \n sum_ekin\n \n \n \n tgroup.h\n \n sum_ekin\n \n \n+ \n+ trajectory_writing.cpp\n+ \n+ do_md_trajectory_writing\n+ \n+ \n+ \n+ trajectory_writing.cpp\n+ \n \n trajectory_writing.h\n \n EkindataState\n \n \n NotUsed\n@@ -96470,22 +97055,22 @@\n \n integrateVVFirstStep\n \n \n integrateVVSecondStep\n \n \n- \n- updategroups.h\n+ \n+ updategroups.cpp\n \n- \n- updategroupscog.cpp\n+ \n+ updategroups.cpp\n \n- \n- updategroupscog.cpp\n+ \n+ updategroups.h\n \n \n updategroupscog.h\n \n \n vcm.cpp\n \n@@ -96557,20 +97142,14 @@\n \n make_wall_tables\n \n \n do_walls\n \n \n- \n- wholemoleculetransform.cpp\n- \n- \n- wholemoleculetransform.cpp\n- \n \n wholemoleculetransform.h\n \n \n isimulator.h\n \n \n@@ -96596,17 +97175,110 @@\n \n \n membedholder.cpp\n \n \n membedholder.h\n \n+ \n+ mimic.cpp\n+ \n+ \n+ mimic.cpp\n+ \n+ \n+ minimize.cpp\n+ \n+ em_state_t\n+ \n+ \n+ print_em_start\n+ \n+ \n+ em_time_end\n+ \n+ \n+ sp_header\n+ \n+ \n+ warn_step\n+ \n+ \n+ print_converged\n+ \n+ \n+ get_f_norm_max\n+ \n+ \n+ get_state_f_norm_max\n+ \n+ \n+ init_em\n+ \n+ \n+ finish_em\n+ \n+ \n+ swap_em_state\n+ \n+ \n+ write_em_traj\n+ \n+ \n+ do_em_step\n+ \n+ \n+ em_dd_partition_system\n+ \n+ \n+ reorder_partsum\n+ \n+ \n+ pr_beta\n+ \n+ \n+ \n+ minimize.cpp\n+ \n \n minimize.h\n \n+ \n+ replicaexchange.cpp\n+ \n+ MSRANK\n+ \n+ \n+ ReplicaExchangeType\n+ \n+ \n+ Temperature\n+ \n+ \n+ Lambda\n+ \n+ \n+ EndSingle\n+ \n+ \n+ TemperatureLambda\n+ \n+ \n+ Count\n+ \n+ \n+ c_probabilityCutoff\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ \n+ replicaexchange.cpp\n+ \n \n replicaexchange.h\n \n gmx_repl_ex_t\n \n \n init_replica_exchange\n@@ -96614,14 +97286,23 @@\n \n replica_exchange\n \n \n print_replica_exchange_statistics\n \n \n+ \n+ rerun.cpp\n+ \n+ prepareRerunState\n+ \n+ \n+ \n+ rerun.cpp\n+ \n \n runner.cpp\n \n prepare_verlet_scheme\n \n \n override_nsteps_cmdline\n@@ -96716,14 +97397,20 @@\n \n \n simulatorbuilder.h\n \n \n tpi.cpp\n \n+ \n+ freeenergy.cpp\n+ \n+ \n+ freeenergy.cpp\n+ \n \n freeenergy.h\n \n \n handlerestart.cpp\n \n \n@@ -96740,14 +97427,59 @@\n \n \n mdmodulesnotifiers.cpp\n \n \n mdmodulesnotifiers.h\n \n+ \n+ multisim.cpp\n+ \n+ buildMultiSimulation\n+ \n+ \n+ gmx_sumd_sim\n+ \n+ \n+ gmx_sumf_sim\n+ \n+ \n+ gmx_sumi_sim\n+ \n+ \n+ gmx_sumli_sim\n+ \n+ \n+ gatherIntFromMultiSimulation\n+ \n+ \n+ check_multi_int\n+ \n+ \n+ check_multi_int64\n+ \n+ \n+ findIsSimulationMainRank\n+ \n+ \n+ isMainSim\n+ \n+ \n+ isMainSimMainRank\n+ \n+ \n+ multisim_int_all_are_equal\n+ \n+ \n+ logInitialMultisimStatus\n+ \n+ \n+ \n+ multisim.cpp\n+ \n \n multisim.h\n \n gmx_sum_sim\n \n \n buildMultiSimulation\n@@ -97040,14 +97772,20 @@\n \n rvec5\n \n \n t_disresdata\n \n \n+ \n+ forcebuffers.cpp\n+ \n+ \n+ forcebuffers.cpp\n+ \n \n forcebuffers.h\n \n \n forceoutput.h\n \n \n@@ -97475,26 +98213,38 @@\n \n t_mdatoms\n \n \n \n mdrunoptions.h\n \n+ \n+ multipletimestepping.cpp\n+ \n+ \n+ multipletimestepping.cpp\n+ \n \n multipletimestepping.h\n \n \n nblist.h\n \n \n observableshistory.cpp\n \n \n observableshistory.h\n \n+ \n+ observablesreducer.cpp\n+ \n+ \n+ observablesreducer.cpp\n+ \n \n observablesreducer.h\n \n \n pull_params.h\n \n \n@@ -97679,32 +98429,14 @@\n \n swaphistory_t\n \n \n \n enerdata.cpp\n \n- \n- forcebuffers.cpp\n- \n- \n- forcebuffers.cpp\n- \n- \n- multipletimestepping.cpp\n- \n- \n- multipletimestepping.cpp\n- \n- \n- observablesreducer.cpp\n- \n- \n- observablesreducer.cpp\n- \n \n threaded_force_buffer.cpp\n \n \n threaded_force_buffer.h\n \n \n@@ -97712,14 +98444,86 @@\n \n \n communicator.h\n \n \n communicator_stub.cpp\n \n+ \n+ utilities.cpp\n+ \n+ gmx_within_tol\n+ \n+ \n+ gmx_numzero\n+ \n+ \n+ check_int_multiply_for_overflow\n+ \n+ \n+ gmx_feenableexcept\n+ \n+ \n+ gmx_fedisableexcept\n+ \n+ \n+ gmxShouldEnableFPExceptions\n+ \n+ \n+ \n+ utilities.cpp\n+ \n+ genQmmmIndices\n+ \n+ \n+ \n+ utilities.h\n+ \n+ MathOptimization\n+ \n+ \n+ Safe\n+ \n+ \n+ Unsafe\n+ \n+ \n+ gmx_within_tol\n+ \n+ \n+ gmx_numzero\n+ \n+ \n+ check_int_multiply_for_overflow\n+ \n+ \n+ gmx_feenableexcept\n+ \n+ \n+ gmx_fedisableexcept\n+ \n+ \n+ gmxShouldEnableFPExceptions\n+ \n+ \n+ \n+ utilities.h\n+ \n+ ftypeIsListedPotential\n+ \n+ \n+ ftype_is_bonded_potential\n+ \n+ \n+ \n+ utilities.h\n+ \n+ genQmmmIndices\n+ \n+ \n \n andersentemperaturecoupling.cpp\n \n \n andersentemperaturecoupling.h\n \n \n@@ -98951,14 +99755,29 @@\n \n epruneRolling\n \n \n ePruneNR\n \n \n+ \n+ pairlist.cpp\n+ \n+ PRUNE_LIST_CPU_ONE\n+ \n+ \n+ PRUNE_LIST_CPU_ALL\n+ \n+ \n+ NBNXN_REFCODE\n+ \n+ \n+ \n+ pairlist.cpp\n+ \n \n pairlist.h\n \n NBNXN_CI_SHIFT\n \n \n NBNXN_CI_DO_LJ\n@@ -99113,29 +99932,14 @@\n \n \n kernel_test.cpp\n \n \n kernelsetup.cpp\n \n- \n- pairlist.cpp\n- \n- PRUNE_LIST_CPU_ONE\n- \n- \n- PRUNE_LIST_CPU_ALL\n- \n- \n- NBNXN_REFCODE\n- \n- \n- \n- pairlist.cpp\n- \n \n simd_energy_accumulator.cpp\n \n \n simd_energy_accumulator.cpp\n \n \n@@ -99224,19 +100028,19 @@\n \n \n behaviorcollection.cpp\n \n \n behaviorcollection.h\n \n- \n- filenameoptionmanager.cpp\n+ \n+ filenameoption.cpp\n \n- \n- filenameoptionmanager.cpp\n+ \n+ filenameoption.cpp\n \n \n filenameoptionstorage.h\n \n \n isectionstorage.h\n \n@@ -99275,19 +100079,19 @@\n \n \n repeatingsection.h\n \n \n abstractoptionstorage.cpp\n \n- \n- filenameoption.cpp\n+ \n+ filenameoptionmanager.cpp\n \n- \n- filenameoption.cpp\n+ \n+ filenameoptionmanager.cpp\n \n \n option.cpp\n \n \n repeatingsection.cpp\n \n@@ -99473,92 +100277,14 @@\n \n gmx_rmpbc_trxfr\n \n \n rm_gropbc\n \n \n- \n- mshift.cpp\n- \n- GCHECK\n- \n- \n- mk_igraph\n- \n- \n- g_error\n- \n- \n- p_graph\n- \n- \n- convertGraph\n- \n- \n- determine_graph_parts\n- \n- \n- mk_graph_ilist\n- \n- \n- mk_graph_moltype\n- \n- \n- mk_graph\n- \n- \n- mk_graph\n- \n- \n- mk_graph\n- \n- \n- done_graph\n- \n- \n- mk_1shift_tric\n- \n- \n- mk_1shift\n- \n- \n- mk_1shift_screw\n- \n- \n- mk_grey\n- \n- \n- first_colour\n- \n- \n- maxEdgeLength\n- \n- \n- mk_mshift\n- \n- \n- shift_x\n- \n- \n- shift_self\n- \n- \n- shift_self\n- \n- \n- unshift_x\n- \n- \n- unshift_self\n- \n- \n- \n- mshift.cpp\n- \n \n pbc.cpp\n \n \n \n \n epbcdxRECTANGULAR\n@@ -99692,14 +100418,20 @@\n \n \n pbc_simd.cpp\n \n set_pbc_simd\n \n \n+ \n+ pbcenums.cpp\n+ \n+ \n+ pbcenums.cpp\n+ \n \n pbcmethods.cpp\n \n calc_pbc_cluster\n \n \n put_molecule_com_in_box\n@@ -99743,19 +100475,91 @@\n \n \n com.cpp\n \n \n com.cpp\n \n- \n- pbcenums.cpp\n+ \n+ mshift.cpp\n+ \n+ GCHECK\n+ \n+ \n+ mk_igraph\n+ \n+ \n+ g_error\n+ \n+ \n+ p_graph\n+ \n+ \n+ convertGraph\n+ \n+ \n+ determine_graph_parts\n+ \n+ \n+ mk_graph_ilist\n+ \n+ \n+ mk_graph_moltype\n+ \n+ \n+ mk_graph\n+ \n+ \n+ mk_graph\n+ \n+ \n+ mk_graph\n+ \n+ \n+ done_graph\n+ \n+ \n+ mk_1shift_tric\n+ \n+ \n+ mk_1shift\n+ \n+ \n+ mk_1shift_screw\n+ \n+ \n+ mk_grey\n+ \n+ \n+ first_colour\n+ \n+ \n+ maxEdgeLength\n+ \n+ \n+ mk_mshift\n+ \n+ \n+ shift_x\n+ \n+ \n+ shift_self\n+ \n+ \n+ shift_self\n+ \n+ \n+ unshift_x\n+ \n+ \n+ unshift_self\n+ \n \n- \n- pbcenums.cpp\n+ \n+ mshift.cpp\n \n \n pull.h\n \n c_pullGroupPbcMargin\n \n \n@@ -99938,14 +100742,236 @@\n \n setPrevStepPullComFromState\n \n \n allocStatePrevStepPullCom\n \n \n+ \n+ pull_rotation.cpp\n+ \n+ WEIGHT_MIN\n+ \n+ \n+ PRINT_FORCE_J\n+ \n+ \n+ PRINT_POT_TAU\n+ \n+ \n+ ISFLEX\n+ \n+ \n+ ISCOLL\n+ \n+ \n+ GAUSS_NORM\n+ \n+ \n+ SLAB_MIN_ATOMS\n+ \n+ \n+ RotStr\n+ \n+ \n+ HaveFlexibleGroups\n+ \n+ \n+ HavePotFitGroups\n+ \n+ \n+ allocate_square_matrix\n+ \n+ \n+ free_square_matrix\n+ \n+ \n+ get_fitangle\n+ \n+ \n+ bPotAngle\n+ \n+ \n+ bSlabTau\n+ \n+ \n+ reduce_output\n+ \n+ \n+ add_rot_forces\n+ \n+ \n+ calc_beta_max\n+ \n+ \n+ calc_beta\n+ \n+ \n+ gaussian_weight\n+ \n+ \n+ get_slab_weight\n+ \n+ \n+ get_slab_centers\n+ \n+ \n+ calc_rotmat\n+ \n+ \n+ torque\n+ \n+ \n+ print_aligned\n+ \n+ \n+ print_aligned_short\n+ \n+ \n+ open_output_file\n+ \n+ \n+ open_slab_out\n+ \n+ \n+ add_to_string\n+ \n+ \n+ add_to_string_aligned\n+ \n+ \n+ open_rot_out\n+ \n+ \n+ open_angles_out\n+ \n+ \n+ open_torque_out\n+ \n+ \n+ swap_val\n+ \n+ \n+ swap_col\n+ \n+ \n+ diagonalize_symmetric\n+ \n+ \n+ align_with_z\n+ \n+ \n+ calc_correl_matrix\n+ \n+ \n+ weigh_coords\n+ \n+ \n+ opt_angle_analytic\n+ \n+ \n+ flex_fit_angle\n+ \n+ \n+ flex_fit_angle_perslab\n+ \n+ \n+ shift_single_coord\n+ \n+ \n+ get_homeslab\n+ \n+ \n+ get_single_atom_gaussians\n+ \n+ \n+ flex2_precalc_inner_sum\n+ \n+ \n+ flex_precalc_inner_sum\n+ \n+ \n+ do_flex2_lowlevel\n+ \n+ \n+ do_flex_lowlevel\n+ \n+ \n+ sort_collective_coordinates\n+ \n+ \n+ get_firstlast_atom_per_slab\n+ \n+ \n+ get_first_slab\n+ \n+ \n+ get_last_slab\n+ \n+ \n+ get_firstlast_slab_check\n+ \n+ \n+ do_flexible\n+ \n+ \n+ angle\n+ \n+ \n+ project_onto_plane\n+ \n+ \n+ do_fixed\n+ \n+ \n+ do_radial_motion\n+ \n+ \n+ do_radial_motion_pf\n+ \n+ \n+ radial_motion2_precalc_inner_sum\n+ \n+ \n+ do_radial_motion2\n+ \n+ \n+ get_firstlast_atom_ref\n+ \n+ \n+ allocate_slabs\n+ \n+ \n+ get_firstlast_slab_ref\n+ \n+ \n+ copy_correct_pbc_image\n+ \n+ \n+ init_rot_group\n+ \n+ \n+ calc_mpi_bufsize\n+ \n+ \n+ init_rot\n+ \n+ \n+ rotate_local_reference\n+ \n+ \n+ choose_pbc_image\n+ \n+ \n+ do_rotation\n+ \n+ \n+ \n+ pull_rotation.cpp\n+ \n \n pullcoordexpressionparser.cpp\n \n \n pullcoordexpressionparser.h\n \n \n@@ -100019,14 +101045,164 @@\n \n allocStatePrevStepPullCom\n \n \n initPullComFromPrevStep\n \n \n+ \n+ pull.cpp\n+ \n+ Lock\n+ \n+ \n+ sc_isAngleType\n+ \n+ \n+ registrationMutex\n+ \n+ \n+ groupPbcFromParams\n+ \n+ \n+ pull_coordinate_is_directional\n+ \n+ \n+ pull_coordinate_units\n+ \n+ \n+ pull_conversion_factor_userinput2internal\n+ \n+ \n+ pull_conversion_factor_internal2userinput\n+ \n+ \n+ apply_forces_grp_part\n+ \n+ \n+ apply_forces_grp\n+ \n+ \n+ apply_forces_cyl_grp\n+ \n+ \n+ apply_forces_vec_torque\n+ \n+ \n+ apply_forces_coord\n+ \n+ \n+ max_pull_distance2\n+ \n+ \n+ low_get_pull_coord_dr\n+ \n+ \n+ get_pull_coord_dr\n+ \n+ \n+ make_periodic_2pi\n+ \n+ \n+ sanitizePullCoordReferenceValue\n+ \n+ \n+ updatePullCoordReferenceValue\n+ \n+ \n+ get_dihedral_angle_coord\n+ \n+ \n+ get_pull_coord_distance\n+ \n+ \n+ get_pull_coord_deviation\n+ \n+ \n+ get_pull_coord_value\n+ \n+ \n+ get_pull_coord_value\n+ \n+ \n+ clear_pull_forces\n+ \n+ \n+ do_constraint\n+ \n+ \n+ add_virial_coord_dr\n+ \n+ \n+ add_virial_coord\n+ \n+ \n+ calc_pull_coord_scalar_force_and_potential\n+ \n+ \n+ calculateVectorForces\n+ \n+ \n+ register_external_pull_potential\n+ \n+ \n+ check_external_potential_registration\n+ \n+ \n+ apply_external_pull_coord_force\n+ \n+ \n+ do_pull_pot_coord\n+ \n+ \n+ pull_potential\n+ \n+ \n+ pull_apply_forces\n+ \n+ \n+ pull_constraint\n+ \n+ \n+ dd_make_local_pull_groups\n+ \n+ \n+ init_pull_group_index\n+ \n+ \n+ init_pull\n+ \n+ \n+ destroy_pull\n+ \n+ \n+ preparePrevStepPullComNewSimulation\n+ \n+ \n+ preparePrevStepPullCom\n+ \n+ \n+ finish_pull\n+ \n+ \n+ pull_have_potential\n+ \n+ \n+ pull_have_constraint\n+ \n+ \n+ pull_have_constraint\n+ \n+ \n+ \n+ pull.cpp\n+ \n+ \n+ pull.cpp\n+ \n \n transformationcoordinate.cpp\n \n \n transformationcoordinate.h\n \n \n@@ -100034,20 +101210,14 @@\n \n \n gammadistribution.h\n \n \n normaldistribution.h\n \n- \n- seed.cpp\n- \n- \n- seed.cpp\n- \n \n seed.h\n \n \n tabulatednormaldistribution.h\n \n \n@@ -100055,14 +101225,20 @@\n \n \n gammadistribution.cpp\n \n \n normaldistribution.cpp\n \n+ \n+ seed.cpp\n+ \n+ \n+ seed.cpp\n+ \n \n tabulatednormaldistribution.cpp\n \n \n tabulatednormaldistribution.cpp\n \n \n@@ -100079,32 +101255,32 @@\n \n \n uniformintdistribution.h\n \n \n uniformrealdistribution.h\n \n- \n- manager.cpp\n- \n- \n- manager.cpp\n- \n \n manager.h\n \n \n restraintmdmodule.cpp\n \n \n restraintmdmodule.h\n \n \n restraintmdmodule_impl.h\n \n+ \n+ manager.cpp\n+ \n+ \n+ manager.cpp\n+ \n \n centerofmass.cpp\n \n gmx_calc_cog\n \n \n gmx_calc_com\n@@ -100463,146 +101639,14 @@\n \n _gmx_sel_evaluate_and\n \n \n _gmx_sel_evaluate_or\n \n \n- \n- indexutil.cpp\n- \n- gmx_ana_indexgrps_init\n- \n- \n- gmx_ana_indexgrps_free\n- \n- \n- gmx_ana_indexgrps_extract\n- \n- \n- gmx_ana_indexgrps_find\n- \n- \n- gmx_ana_indexgrps_print\n- \n- \n- gmx_ana_index_reserve\n- \n- \n- gmx_ana_index_squeeze\n- \n- \n- gmx_ana_index_clear\n- \n- \n- gmx_ana_index_set\n- \n- \n- gmx_ana_index_init_simple\n- \n- \n- gmx_ana_index_deinit\n- \n- \n- gmx_ana_index_copy\n- \n- \n- gmx_ana_index_dump\n- \n- \n- gmx_ana_index_get_max_index\n- \n- \n- gmx_ana_index_check_sorted\n- \n- \n- gmx_ana_index_check_range\n- \n- \n- gmx_ana_index_sort\n- \n- \n- gmx_ana_index_remove_duplicates\n- \n- \n- gmx_ana_index_equals\n- \n- \n- gmx_ana_index_contains\n- \n- \n- gmx_ana_index_intersection\n- \n- \n- gmx_ana_index_difference\n- \n- \n- gmx_ana_index_difference_size\n- \n- \n- gmx_ana_index_partition\n- \n- \n- gmx_ana_index_union\n- \n- \n- gmx_ana_index_union_unsorted\n- \n- \n- gmx_ana_index_merge\n- \n- \n- next_group_index\n- \n- \n- gmx_ana_index_make_block\n- \n- \n- gmx_ana_index_has_full_blocks\n- \n- \n- gmx_ana_index_has_full_ablocks\n- \n- \n- is_at_residue_boundary\n- \n- \n- gmx_ana_index_has_complete_elems\n- \n- \n- gmx_ana_indexmap_clear\n- \n- \n- gmx_ana_indexmap_reserve\n- \n- \n- gmx_ana_indexmap_init\n- \n- \n- gmx_ana_indexmap_init_orgid_group\n- \n- \n- gmx_ana_indexmap_set_static\n- \n- \n- gmx_ana_indexmap_copy\n- \n- \n- set_atoms\n- \n- \n- gmx_ana_indexmap_update\n- \n- \n- gmx_ana_indexmap_deinit\n- \n- \n- \n- indexutil.cpp\n- \n \n keywords.h\n \n sm_compare\n \n \n sm_keyword_int\n@@ -101231,20 +102275,14 @@\n \n \n selectionfileoption.h\n \n \n selectionfileoptionstorage.h\n \n- \n- selectionoption.cpp\n- \n- \n- selectionoption.cpp\n- \n \n selectionoptionbehavior.cpp\n \n \n selectionoptionmanager.cpp\n \n \n@@ -102338,14 +103376,146 @@\n \n \n symrec.cpp\n \n \n symrec.h\n \n+ \n+ indexutil.cpp\n+ \n+ gmx_ana_indexgrps_init\n+ \n+ \n+ gmx_ana_indexgrps_free\n+ \n+ \n+ gmx_ana_indexgrps_extract\n+ \n+ \n+ gmx_ana_indexgrps_find\n+ \n+ \n+ gmx_ana_indexgrps_print\n+ \n+ \n+ gmx_ana_index_reserve\n+ \n+ \n+ gmx_ana_index_squeeze\n+ \n+ \n+ gmx_ana_index_clear\n+ \n+ \n+ gmx_ana_index_set\n+ \n+ \n+ gmx_ana_index_init_simple\n+ \n+ \n+ gmx_ana_index_deinit\n+ \n+ \n+ gmx_ana_index_copy\n+ \n+ \n+ gmx_ana_index_dump\n+ \n+ \n+ gmx_ana_index_get_max_index\n+ \n+ \n+ gmx_ana_index_check_sorted\n+ \n+ \n+ gmx_ana_index_check_range\n+ \n+ \n+ gmx_ana_index_sort\n+ \n+ \n+ gmx_ana_index_remove_duplicates\n+ \n+ \n+ gmx_ana_index_equals\n+ \n+ \n+ gmx_ana_index_contains\n+ \n+ \n+ gmx_ana_index_intersection\n+ \n+ \n+ gmx_ana_index_difference\n+ \n+ \n+ gmx_ana_index_difference_size\n+ \n+ \n+ gmx_ana_index_partition\n+ \n+ \n+ gmx_ana_index_union\n+ \n+ \n+ gmx_ana_index_union_unsorted\n+ \n+ \n+ gmx_ana_index_merge\n+ \n+ \n+ next_group_index\n+ \n+ \n+ gmx_ana_index_make_block\n+ \n+ \n+ gmx_ana_index_has_full_blocks\n+ \n+ \n+ gmx_ana_index_has_full_ablocks\n+ \n+ \n+ is_at_residue_boundary\n+ \n+ \n+ gmx_ana_index_has_complete_elems\n+ \n+ \n+ gmx_ana_indexmap_clear\n+ \n+ \n+ gmx_ana_indexmap_reserve\n+ \n+ \n+ gmx_ana_indexmap_init\n+ \n+ \n+ gmx_ana_indexmap_init_orgid_group\n+ \n+ \n+ gmx_ana_indexmap_set_static\n+ \n+ \n+ gmx_ana_indexmap_copy\n+ \n+ \n+ set_atoms\n+ \n+ \n+ gmx_ana_indexmap_update\n+ \n+ \n+ gmx_ana_indexmap_deinit\n+ \n+ \n+ \n+ indexutil.cpp\n+ \n \n poscalc.cpp\n \n index_type_for_poscalc\n \n \n set_poscalc_maxindex\n@@ -102392,14 +103562,20 @@\n \n \n selectioncollection.cpp\n \n \n selectioncollection.cpp\n \n+ \n+ selectionoption.cpp\n+ \n+ \n+ selectionoption.cpp\n+ \n \n toputils.cpp\n \n \n toputils.h\n \n \n@@ -102560,14 +103736,50 @@\n \n \n scalar_math.h\n \n \n scalar_util.h\n \n+ \n+ simd_math.h\n+ \n+ \n+ simd_memory.h\n+ \n+ \n+ vector_operations.h\n+ \n+ \n+ base.cpp\n+ \n+ \n+ base.h\n+ \n+ GMX_SIMD_ACCURACY_BITS_REAL\n+ \n+ \n+ \n+ bootstrap_loadstore.cpp\n+ \n+ \n+ data.h\n+ \n+ \n+ scalar.cpp\n+ \n+ \n+ scalar_math.cpp\n+ \n+ \n+ scalar_util.cpp\n+ \n+ \n+ simd.cpp\n+ \n \n simd.h\n \n GMX_SIMD_HAVE_REAL\n \n \n GMX_SIMD_REAL_WIDTH\n@@ -102608,50 +103820,14 @@\n \n GMX_SIMD4N_REAL_WIDTH\n \n \n \n simd.h\n \n- \n- simd_math.h\n- \n- \n- simd_memory.h\n- \n- \n- vector_operations.h\n- \n- \n- base.cpp\n- \n- \n- base.h\n- \n- GMX_SIMD_ACCURACY_BITS_REAL\n- \n- \n- \n- bootstrap_loadstore.cpp\n- \n- \n- data.h\n- \n- \n- scalar.cpp\n- \n- \n- scalar_math.cpp\n- \n- \n- scalar_util.cpp\n- \n- \n- simd.cpp\n- \n \n simd4.cpp\n \n \n simd4.h\n \n \n@@ -102767,14 +103943,164 @@\n \n lsq_y_ax_b_xdouble\n \n \n lsq_y_ax_b_error\n \n \n+ \n+ swapcoords.cpp\n+ \n+ ChannelHistory\n+ \n+ \n+ None\n+ \n+ \n+ Ch0\n+ \n+ \n+ Ch1\n+ \n+ \n+ Count\n+ \n+ \n+ Domain\n+ \n+ \n+ Notset\n+ \n+ \n+ A\n+ \n+ \n+ B\n+ \n+ \n+ Count\n+ \n+ \n+ t_compartment\n+ \n+ \n+ t_swapgrp\n+ \n+ \n+ SwS\n+ \n+ \n+ SwSEmpty\n+ \n+ \n+ CompStr\n+ \n+ \n+ SwapStr\n+ \n+ \n+ DimStr\n+ \n+ \n+ ChannelString\n+ \n+ \n+ DomainString\n+ \n+ \n+ is_in_channel\n+ \n+ \n+ print_ionlist\n+ \n+ \n+ get_molecule_center\n+ \n+ \n+ compartment_contains_atom\n+ \n+ \n+ update_time_window\n+ \n+ \n+ add_to_list\n+ \n+ \n+ get_compartment_boundaries\n+ \n+ \n+ detect_flux_per_channel\n+ \n+ \n+ sortMoleculesIntoCompartments\n+ \n+ \n+ get_initial_ioncounts\n+ \n+ \n+ get_initial_ioncounts_from_cpt\n+ \n+ \n+ bc_initial_concentrations\n+ \n+ \n+ check_swap_groups\n+ \n+ \n+ get_group_apm_check\n+ \n+ \n+ print_ionlist_legend\n+ \n+ \n+ detect_flux_per_channel_init\n+ \n+ \n+ outputStartStructureIfWanted\n+ \n+ \n+ init_swapstate\n+ \n+ \n+ getRequestedChargeImbalance\n+ \n+ \n+ copyIndicesToGroup\n+ \n+ \n+ convertOldToNewGroupFormat\n+ \n+ \n+ bConvertFromOldTpr\n+ \n+ \n+ init_swapcoords\n+ \n+ \n+ finish_swapcoords\n+ \n+ \n+ need_swap\n+ \n+ \n+ get_index_of_distant_atom\n+ \n+ \n+ translate_positions\n+ \n+ \n+ apply_modified_positions\n+ \n+ \n+ do_swapcoords\n+ \n+ \n+ \n+ swapcoords.cpp\n+ \n \n swapcoords.h\n \n init_swapcoords\n \n \n finish_swapcoords\n@@ -103847,29 +105173,14 @@\n \n print_runtime_info\n \n \n \n convert_tpr.h\n \n- \n- dump.cpp\n- \n- write_dd_grid_pdb\n- \n- \n- write_dd_pdb\n- \n- \n- \n- dump.cpp\n- \n- \n- dump.cpp\n- \n \n dump.h\n \n write_dd_grid_pdb\n \n \n write_dd_pdb\n@@ -104045,14 +105356,35 @@\n \n \n convert-tpr-with-leaks.cpp\n \n \n convert-tpr.cpp\n \n+ \n+ dump.cpp\n+ \n+ write_dd_grid_pdb\n+ \n+ \n+ write_dd_pdb\n+ \n+ \n+ \n+ dump.cpp\n+ \n+ \n+ dump.cpp\n+ \n+ \n+ helpwriting.cpp\n+ \n+ \n+ helpwriting.cpp\n+ \n \n make_ndx.cpp\n \n MAXNAMES\n \n \n NAME_LEN\n@@ -104156,14 +105488,47 @@\n \n \n report_methods.cpp\n \n \n report_methods.cpp\n \n+ \n+ trjconv.cpp\n+ \n+ \n+ trjconv.cpp\n+ \n+ NPA\n+ \n+ \n+ NFILE\n+ \n+ \n+ mk_filenm\n+ \n+ \n+ check_trr\n+ \n+ \n+ do_trunc\n+ \n+ \n+ read_mtop_for_tng\n+ \n+ \n+ copyTrxframeDeeply\n+ \n+ \n+ swapFrames\n+ \n+ \n+ gmx_trjconv\n+ \n+ \n \n trjcat.cpp\n \n TIME_EXPLICIT\n \n \n TIME_CONTINUE\n@@ -104201,47 +105566,14 @@\n \n \n trjcat.h\n \n gmx_trjcat\n \n \n- \n- trjconv.cpp\n- \n- \n- trjconv.cpp\n- \n- NPA\n- \n- \n- NFILE\n- \n- \n- mk_filenm\n- \n- \n- check_trr\n- \n- \n- do_trunc\n- \n- \n- read_mtop_for_tng\n- \n- \n- copyTrxframeDeeply\n- \n- \n- swapFrames\n- \n- \n- gmx_trjconv\n- \n- \n \n trjconv.h\n \n gmx_trjconv\n \n \n \n@@ -104459,104 +105791,14 @@\n \n printWarning\n \n \n printvdwWarning\n \n \n- \n- atoms.cpp\n- \n- enumValueToString\n- \n- \n- init_atom\n- \n- \n- done_atom\n- \n- \n- done_and_delete_atoms\n- \n- \n- add_t_atoms\n- \n- \n- init_t_atoms\n- \n- \n- gmx_pdbinfo_init_default\n- \n- \n- copy_t_atoms\n- \n- \n- t_atoms_set_resinfo\n- \n- \n- pr_atom\n- \n- \n- pr_strings2\n- \n- \n- pr_resinfo\n- \n- \n- pr_atoms\n- \n- \n- compareAtom\n- \n- \n- compareResinfo\n- \n- \n- comparePdbinfo\n- \n- \n- compareAtoms\n- \n- \n- atomsSetMassesBasedOnNames\n- \n- \n- \n- atoms.cpp\n- \n- SimulationParticleTestParameters\n- \n- \n- testParticleMassOneState\n- \n- \n- testParticleMassTwoState\n- \n- \n- testParticleChargeOneState\n- \n- \n- testParticleChargeTwoState\n- \n- \n- testParticleTypeValueOneState\n- \n- \n- testParticleTypeValueTwoState\n- \n- \n- checkParticleValue\n- \n- \n- checkParticleMiscInfo\n- \n- \n- checkParticle\n- \n- \n \n atomsbuilder.cpp\n \n \n block.cpp\n \n init_block\n@@ -104588,20 +105830,14 @@\n \n pr_blocka\n \n \n pr_listoflists\n \n \n- \n- exclusionblocks.cpp\n- \n- \n- exclusionblocks.cpp\n- \n \n forcefieldparameters.cpp\n \n pr_cmap\n \n \n pr_ffparams\n@@ -104819,14 +106055,95 @@\n \n gmx_mtop_bondeds_free_energy\n \n \n gmx_sort_ilist_fe\n \n \n+ \n+ index.cpp\n+ \n+ t_gmx_help_make_index_group\n+ \n+ \n+ gmx_ask_yesno\n+ \n+ \n+ write_index\n+ \n+ \n+ grp_cmp\n+ \n+ \n+ printMoleculeCategoryResidueCounts\n+ \n+ \n+ mk_aid\n+ \n+ \n+ analyse_other\n+ \n+ \n+ analyse_prot\n+ \n+ \n+ analyse\n+ \n+ \n+ check_index\n+ \n+ \n+ init_index\n+ \n+ \n+ init_index\n+ \n+ \n+ minstring\n+ \n+ \n+ indexGroupName\n+ \n+ \n+ indexGroupName\n+ \n+ \n+ findGroupTemplated\n+ \n+ \n+ find_group\n+ \n+ \n+ find_group\n+ \n+ \n+ qgroup\n+ \n+ \n+ rd_groups\n+ \n+ \n+ rd_index\n+ \n+ \n+ rd_index\n+ \n+ \n+ get_index\n+ \n+ \n+ get_index\n+ \n+ \n+ cluster_index\n+ \n+ \n+ \n+ index.cpp\n+ \n \n invblock.cpp\n \n make_invblock\n \n \n \n@@ -104963,14 +106280,113 @@\n \n namedResidueHasType\n \n \n typeOfNamedDatabaseResidue\n \n \n+ \n+ atoms.cpp\n+ \n+ enumValueToString\n+ \n+ \n+ init_atom\n+ \n+ \n+ done_atom\n+ \n+ \n+ done_and_delete_atoms\n+ \n+ \n+ add_t_atoms\n+ \n+ \n+ init_t_atoms\n+ \n+ \n+ gmx_pdbinfo_init_default\n+ \n+ \n+ copy_t_atoms\n+ \n+ \n+ t_atoms_set_resinfo\n+ \n+ \n+ pr_atom\n+ \n+ \n+ pr_strings2\n+ \n+ \n+ pr_resinfo\n+ \n+ \n+ pr_atoms\n+ \n+ \n+ compareAtom\n+ \n+ \n+ compareResinfo\n+ \n+ \n+ comparePdbinfo\n+ \n+ \n+ compareAtoms\n+ \n+ \n+ atomsSetMassesBasedOnNames\n+ \n+ \n+ \n+ atoms.cpp\n+ \n+ SimulationParticleTestParameters\n+ \n+ \n+ testParticleMassOneState\n+ \n+ \n+ testParticleMassTwoState\n+ \n+ \n+ testParticleChargeOneState\n+ \n+ \n+ testParticleChargeTwoState\n+ \n+ \n+ testParticleTypeValueOneState\n+ \n+ \n+ testParticleTypeValueTwoState\n+ \n+ \n+ checkParticleValue\n+ \n+ \n+ checkParticleMiscInfo\n+ \n+ \n+ checkParticle\n+ \n+ \n+ \n+ exclusionblocks.cpp\n+ \n+ \n+ exclusionblocks.cpp\n+ \n+ \n+ mtop.cpp\n+ \n \n symtab.cpp\n \n c_trimSize\n \n \n c_maxBufSize\n@@ -105014,98 +106430,14 @@\n \n pr_symtab\n \n \n \n symtab.cpp\n \n- \n- index.cpp\n- \n- t_gmx_help_make_index_group\n- \n- \n- gmx_ask_yesno\n- \n- \n- write_index\n- \n- \n- grp_cmp\n- \n- \n- printMoleculeCategoryResidueCounts\n- \n- \n- mk_aid\n- \n- \n- analyse_other\n- \n- \n- analyse_prot\n- \n- \n- analyse\n- \n- \n- check_index\n- \n- \n- init_index\n- \n- \n- init_index\n- \n- \n- minstring\n- \n- \n- indexGroupName\n- \n- \n- indexGroupName\n- \n- \n- findGroupTemplated\n- \n- \n- find_group\n- \n- \n- find_group\n- \n- \n- qgroup\n- \n- \n- rd_groups\n- \n- \n- rd_index\n- \n- \n- rd_index\n- \n- \n- get_index\n- \n- \n- get_index\n- \n- \n- cluster_index\n- \n- \n- \n- index.cpp\n- \n- \n- mtop.cpp\n- \n \n topsort.cpp\n \n \n topsort.cpp\n \n ip_pert\n@@ -105242,203 +106574,170 @@\n \n \n modules.cpp\n \n \n modules.h\n \n- \n- angle.h\n- \n- \n- convert_trj.h\n- \n- \n- distance.h\n- \n- \n- dssp.h\n- \n- \n- extract_cluster.h\n- \n- \n- freevolume.h\n- \n- \n- gyrate.h\n- \n- \n- hbond.h\n- \n- \n- isotope.cpp\n- \n- \n- isotope.h\n- \n- \n- msd.h\n- \n- \n- pairdist.h\n- \n- \n- rdf.h\n- \n- \n- sasa.h\n- \n- \n- scattering-debye-sans.cpp\n- \n- \n- scattering-debye-sans.h\n- \n- \n- scattering-debye-saxs.cpp\n- \n- \n- scattering-debye-saxs.h\n- \n- \n- scattering-debye.cpp\n- \n- \n- scattering-debye.h\n- \n- \n- scattering.h\n- \n- \n- scatteringfactors.cpp\n- \n- \n- scatteringfactors.h\n- \n- \n- select.h\n- \n- \n- surfacearea.h\n- \n- FLAG_DOTS\n- \n- \n- FLAG_VOLUME\n- \n- \n- FLAG_ATOM_AREA\n- \n- \n- \n- trajectory.h\n- \n- \n- unionfind.h\n- \n- \n- runnercommon.cpp\n- \n- \n- runnercommon.h\n- \n \n angle.cpp\n \n \n angle.cpp\n \n- \n- clustsize.cpp\n- \n- \n- cmdlinerunner.cpp\n- \n- \n- cmdlinerunner.cpp\n+ \n+ angle.h\n \n \n convert_trj.cpp\n \n \n convert_trj.cpp\n \n+ \n+ convert_trj.h\n+ \n \n distance.cpp\n \n \n distance.cpp\n \n+ \n+ distance.h\n+ \n \n dssp.cpp\n \n \n dssp.cpp\n \n+ \n+ dssp.h\n+ \n \n extract_cluster.cpp\n \n \n extract_cluster.cpp\n \n+ \n+ extract_cluster.h\n+ \n \n freevolume.cpp\n \n \n freevolume.cpp\n \n+ \n+ freevolume.h\n+ \n \n gyrate.cpp\n \n \n gyrate.cpp\n \n+ \n+ gyrate.h\n+ \n \n hbond.cpp\n \n \n hbond.cpp\n \n+ \n+ hbond.h\n+ \n+ \n+ isotope.cpp\n+ \n+ \n+ isotope.h\n+ \n \n msd.cpp\n \n \n msd.cpp\n \n+ \n+ msd.h\n+ \n \n pairdist.cpp\n \n \n pairdist.cpp\n \n+ \n+ pairdist.h\n+ \n \n rdf.cpp\n \n \n rdf.cpp\n \n+ \n+ rdf.h\n+ \n \n sasa.cpp\n \n \n sasa.cpp\n \n+ \n+ sasa.h\n+ \n+ \n+ scattering-debye-sans.cpp\n+ \n+ \n+ scattering-debye-sans.h\n+ \n+ \n+ scattering-debye-saxs.cpp\n+ \n+ \n+ scattering-debye-saxs.h\n+ \n+ \n+ scattering-debye.cpp\n+ \n+ \n+ scattering-debye.h\n+ \n \n scattering.cpp\n \n \n scattering.cpp\n \n+ \n+ scattering.h\n+ \n+ \n+ scatteringfactors.cpp\n+ \n+ \n+ scatteringfactors.h\n+ \n \n select.cpp\n \n \n select.cpp\n \n+ \n+ select.h\n+ \n \n surfacearea.cpp\n \n UNSP_ICO_DOD\n \n \n UNSP_ICO_ARC\n@@ -105476,70 +106775,79 @@\n \n nsc_dclm_pbc\n \n \n \n surfacearea.cpp\n \n- \n- test_selection.cpp\n- \n- main\n+ \n+ surfacearea.h\n+ \n+ FLAG_DOTS\n+ \n+ \n+ FLAG_VOLUME\n+ \n+ \n+ FLAG_ATOM_AREA\n \n- \n- \n- topologyinformation.cpp\n- \n- \n- topologyinformation.cpp\n \n \n trajectory.cpp\n \n \n trajectory.cpp\n \n+ \n+ trajectory.h\n+ \n+ \n+ unionfind.h\n+ \n+ \n+ runnercommon.cpp\n+ \n+ \n+ runnercommon.h\n+ \n+ \n+ clustsize.cpp\n+ \n+ \n+ cmdlinerunner.cpp\n+ \n+ \n+ cmdlinerunner.cpp\n+ \n+ \n+ moduletest.cpp\n+ \n+ \n+ moduletest.cpp\n+ \n+ \n+ moduletest.h\n+ \n+ \n+ moduletest.h\n+ \n+ \n+ test_selection.cpp\n+ \n+ main\n+ \n+ \n \n unionfind.cpp\n \n- \n- utility.h\n- \n- isDlbOn\n- \n- \n- isDlbDisabled\n- \n- \n- dim2char\n- \n- \n- make_tric_corr_matrix\n- \n- \n- check_screw_box\n- \n- \n- ddGetAtomInfo\n- \n- \n- dd_load_count\n- \n- \n- dd_resize_atominfo_and_state\n- \n- \n- atomToAtomIntoDomainToDomainCutoff\n- \n- \n- domainToDomainIntoAtomToDomainCutoff\n- \n+ \n+ topologyinformation.cpp\n \n- \n- utility.h\n+ \n+ topologyinformation.cpp\n \n \n alignedallocator.cpp\n \n \n alignedallocator.cpp\n \n@@ -105599,14 +106907,20 @@\n \n gmxSourceDoiString\n \n \n \n binaryinformation.cpp\n \n+ \n+ booltype.cpp\n+ \n+ \n+ booltype.cpp\n+ \n \n compare.cpp\n \n cmp_int\n \n \n cmp_int64\n@@ -105893,74 +107207,14 @@\n \n gmx_abort\n \n \n \n binaryinformation.h\n \n- \n- bitmask.h\n- \n- BITMASK_SIZE\n- \n- \n- gmx_bitmask_t\n- \n- \n- bitmask_clear\n- \n- \n- bitmask_set_bit\n- \n- \n- bitmask_init_bit\n- \n- \n- bitmask_init_low_bits\n- \n- \n- bitmask_is_set\n- \n- \n- bitmask_is_disjoint\n- \n- \n- bitmask_is_equal\n- \n- \n- bitmask_is_zero\n- \n- \n- bitmask_union\n- \n- \n- to_hex_string\n- \n- \n- to_hex_string\n- \n- \n- to_hex_string\n- \n- \n- \n- bitmask.h\n- \n- BITMASK_CLASSNAME_\n- \n- \n- BITMASK_CLASSNAME\n- \n- \n- BITMASK_TEST_P_\n- \n- \n- BITMASK_TEST_P\n- \n- \n \n booltype.h\n \n \n compare.h\n \n equal_real\n@@ -106415,53 +107669,26 @@\n \n \n keyvaluetree.cpp\n \n \n keyvaluetreemdpwriter.cpp\n \n- \n- keyvaluetreeserializer.cpp\n- \n- SERIALIZER\n- \n- \n- \n- keyvaluetreeserializer.cpp\n- \n- \n- keyvaluetreetransform.cpp\n- \n- \n- keyvaluetreetransform.cpp\n- \n \n loggerbuilder.cpp\n \n- \n- message_string_collector.cpp\n- \n- \n- message_string_collector.cpp\n- \n \n mpiinfo.cpp\n \n \n niceheader.cpp\n \n \n nodelete.h\n \n- \n- path.cpp\n- \n- \n- path.cpp\n- \n \n pleasecite.cpp\n \n NSTR\n \n \n sc_lineWidth\n@@ -106565,14 +107792,74 @@\n \n \n alignedallocator_impl.h\n \n \n arrayref.cpp\n \n+ \n+ bitmask.h\n+ \n+ BITMASK_SIZE\n+ \n+ \n+ gmx_bitmask_t\n+ \n+ \n+ bitmask_clear\n+ \n+ \n+ bitmask_set_bit\n+ \n+ \n+ bitmask_init_bit\n+ \n+ \n+ bitmask_init_low_bits\n+ \n+ \n+ bitmask_is_set\n+ \n+ \n+ bitmask_is_disjoint\n+ \n+ \n+ bitmask_is_equal\n+ \n+ \n+ bitmask_is_zero\n+ \n+ \n+ bitmask_union\n+ \n+ \n+ to_hex_string\n+ \n+ \n+ to_hex_string\n+ \n+ \n+ to_hex_string\n+ \n+ \n+ \n+ bitmask.h\n+ \n+ BITMASK_CLASSNAME_\n+ \n+ \n+ BITMASK_CLASSNAME\n+ \n+ \n+ BITMASK_TEST_P_\n+ \n+ \n+ BITMASK_TEST_P\n+ \n+ \n \n bitmask128.cpp\n \n BITMASK_SIZE\n \n \n \n@@ -106583,20 +107870,14 @@\n \n \n bitmask64.cpp\n \n BITMASK_SIZE\n \n \n- \n- booltype.cpp\n- \n- \n- booltype.cpp\n- \n \n cstringutil.cpp\n \n COMMENTSIGN\n \n \n gmx_string_hash_init\n@@ -106667,23 +107948,50 @@\n \n \n enumerationhelpers.cpp\n \n \n fixedcapacityvector.cpp\n \n+ \n+ keyvaluetreeserializer.cpp\n+ \n+ SERIALIZER\n+ \n+ \n+ \n+ keyvaluetreeserializer.cpp\n+ \n+ \n+ keyvaluetreetransform.cpp\n+ \n+ \n+ keyvaluetreetransform.cpp\n+ \n \n listoflists.cpp\n \n \n logger.cpp\n \n \n logger.cpp\n \n+ \n+ message_string_collector.cpp\n+ \n+ \n+ message_string_collector.cpp\n+ \n+ \n+ path.cpp\n+ \n+ \n+ path.cpp\n+ \n \n physicalnodecommunicator.cpp\n \n \n physicalnodecommunicator.cpp\n \n \n@@ -106796,497 +108104,17 @@\n \n \n mdrun.cpp\n \n \n mdrun_main.h\n \n- \n- nonbonded_bench.cpp\n- \n- \n- nonbonded_bench.cpp\n- \n \n nonbonded_bench.h\n \n- \n- boxdeformation.cpp\n- \n- \n- boxdeformation.cpp\n- \n- \n- checkpoint.cpp\n- \n- CPT_MAGIC1\n- \n- \n- CPT_MAGIC2\n- \n- \n- StateKineticEntry\n- \n- \n- EkinNumber\n- \n- \n- EkinHalfStep\n- \n- \n- DEkinDLambda\n- \n- \n- Mvcos\n- \n- \n- EkinFullStep\n- \n- \n- EkinHalfStepOld\n- \n- \n- EkinNoseHooverScaleFullStep\n- \n- \n- EkinNoseHooverScaleHalfStep\n- \n- \n- VelocityScale\n- \n- \n- EkinTotal\n- \n- \n- Count\n- \n- \n- StateEnergyEntry\n- \n- \n- N\n- \n- \n- Aver\n- \n- \n- Sum\n- \n- \n- NumSum\n- \n- \n- SumSim\n- \n- \n- NumSumSim\n- \n- \n- NumSteps\n- \n- \n- NumStepsSim\n- \n- \n- DeltaHNN\n- \n- \n- DeltaHList\n- \n- \n- DeltaHStartTime\n- \n- \n- DeltaHStartLambda\n- \n- \n- Count\n- \n- \n- StatePullEntry\n- \n- \n- NumCoordinates\n- \n- \n- NumGroups\n- \n- \n- NumValuesInXSum\n- \n- \n- NumValuesInFSum\n- \n- \n- Count\n- \n- \n- StatePullCoordEntry\n- \n- \n- ValueReferenceSum\n- \n- \n- ValueSum\n- \n- \n- DR01Sum\n- \n- \n- DR23Sum\n- \n- \n- DR45Sum\n- \n- \n- FScalarSum\n- \n- \n- DynaxSum\n- \n- \n- Count\n- \n- \n- StatePullGroupEntry\n- \n- \n- XSum\n- \n- \n- Count\n- \n- \n- StateFepEntry\n- \n- \n- IsEquilibrated\n- \n- \n- NumAtLambdaStats\n- \n- \n- NumAtLambdaEquil\n- \n- \n- WangLandauHistogram\n- \n- \n- WangLandauDelta\n- \n- \n- SumWeights\n- \n- \n- SumDG\n- \n- \n- SumMinVar\n- \n- \n- SumVar\n- \n- \n- Accump\n- \n- \n- Accumm\n- \n- \n- Accump2\n- \n- \n- Accumm2\n- \n- \n- Tij\n- \n- \n- TijEmp\n- \n- \n- Count\n- \n- \n- StateAwhEntry\n- \n- \n- InInitial\n- \n- \n- EquilibrateHistogram\n- \n- \n- HistogramSize\n- \n- \n- NumPoints\n- \n- \n- CoordPoint\n- \n- \n- UmbrellaGridPoint\n- \n- \n- UpdateList\n- \n- \n- LogScaledSampleWeight\n- \n- \n- NumUpdates\n- \n- \n- ForceCorrelationGrid\n- \n- \n- Count\n- \n- \n- StatePullCommunicationEntry\n- \n- \n- PreviousStepCom\n- \n- \n- Count\n- \n- \n- CptElementType\n- \n- \n- integer\n- \n- \n- realnum\n- \n- \n- real3\n- \n- \n- matrix3x3\n- \n- \n- cpt_version\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- enumValueToString\n- \n- \n- cp_warning\n- \n- \n- cp_error\n- \n- \n- do_cpt_string_err\n- \n- \n- do_cpt_int\n- \n- \n- do_cpt_u_chars\n- \n- \n- do_cpt_enum_as_int\n- \n- \n- do_cpt_n_enum_as_int\n- \n- \n- do_cpt_int_err\n- \n- \n- do_cpt_bool_err\n- \n- \n- do_cpt_step_err\n- \n- \n- do_cpt_double_err\n- \n- \n- do_cpt_real_err\n- \n- \n- do_cpt_n_rvecs_err\n- \n- \n- sizeOfXdrType\n- \n- \n- xdrProc\n- \n- \n- listXdrVector\n- \n- \n- convertArrayRealPrecision\n- \n- \n- convertArrayRealPrecision\n- \n- \n- convertArrayRealPrecision\n- \n- \n- doVectorLow\n- \n- \n- doVector\n- \n- \n- doRealArrayRef\n- \n- \n- realArrayRefFromRVecArrayRef\n- \n- \n- doRvecVector\n- \n- \n- do_cpte_reals\n- \n- \n- do_cpte_real\n- \n- \n- do_cpte_ints\n- \n- \n- do_cpte_int\n- \n- \n- do_cpte_bool\n- \n- \n- do_cpte_doubles\n- \n- \n- do_cpte_double\n- \n- \n- do_cpte_matrix\n- \n- \n- do_cpte_nmatrix\n- \n- \n- do_cpte_matrices\n- \n- \n- do_cpt_header\n- \n- \n- do_cpt_footer\n- \n- \n- do_cpt_state\n- \n- \n- do_cpt_ekinstate\n- \n- \n- do_cpt_swapstate\n- \n- \n- do_cpt_enerhist\n- \n- \n- doCptPullCoordHist\n- \n- \n- doCptPullGroupHist\n- \n- \n- doCptPullHist\n- \n- \n- do_cpt_df_hist\n- \n- \n- do_cpt_EDstate\n- \n- \n- do_cpt_correlation_grid\n- \n- \n- do_cpt_awh_bias\n- \n- \n- do_cpt_awh\n- \n- \n- do_cpt_mdmodules\n- \n- \n- do_cpt_files\n- \n- \n- write_checkpoint_data\n- \n- \n- check_int\n- \n- \n- check_string\n- \n- \n- check_match\n- \n- \n- read_checkpoint\n- \n- \n- load_checkpoint\n- \n- \n- read_checkpoint_part_and_step\n- \n- \n- read_checkpoint_data\n- \n- \n- read_checkpoint_trxframe\n- \n- \n- list_checkpoint\n- \n- \n- read_checkpoint_simulation_part_and_filenames\n- \n- \n- \n- checkpoint.cpp\n- \n- \n- checkpoint.cpp\n- \n \n comparison_helpers.h\n \n \n compressed_x_output.cpp\n \n \n@@ -107318,298 +108146,43 @@\n \n \n exactcontinuation.cpp\n \n \n expandedensemble.cpp\n \n- \n- freeenergy.cpp\n- \n- \n- freeenergy.cpp\n- \n \n freezegroups.cpp\n \n- \n- grompp.cpp\n- \n- NFILE\n- \n- \n- rm_interactions\n- \n- \n- check_atom_names\n- \n- \n- check_bonds_timestep\n- \n- \n- check_vel\n- \n- \n- check_shells_inputrec\n- \n- \n- nint_ftype\n- \n- \n- renumber_moltypes\n- \n- \n- molinfo2mtop\n- \n- \n- new_status\n- \n- \n- copy_state\n- \n- \n- cont_status\n- \n- \n- read_posres\n- \n- \n- sumComForRestraints\n- \n- \n- subComFromRestraints\n- \n- \n- calcPosresCom\n- \n- \n- gen_posres\n- \n- \n- set_wall_atomtype\n- \n- \n- nrdf_internal\n- \n- \n- spline1d\n- \n- \n- interpolate1d\n- \n- \n- setup_cmap\n- \n- \n- init_cmap_grid\n- \n- \n- count_constraints\n- \n- \n- calc_temp\n- \n- \n- get_max_reference_temp\n- \n- \n- checkForUnboundAtoms\n- \n- \n- checkForUnboundAtoms\n- \n- \n- haveDecoupledModeInMol\n- \n- \n- checkDecoupledModeAccuracy\n- \n- \n- set_verlet_buffer\n- \n- \n- maxNonPerturbedExclusionDistance\n- \n- \n- checkExclusionDistances\n- \n- \n- deformInitFlow\n- \n- \n- gmx_grompp\n- \n- \n- \n- grompp.cpp\n- \n- \n- helpwriting.cpp\n- \n- \n- helpwriting.cpp\n- \n \n initialconstraints.cpp\n \n \n interactiveMD.cpp\n \n \n mdruncomparison.h\n \n- \n- mimic.cpp\n- \n- \n- mimic.cpp\n- \n- \n- minimize.cpp\n- \n- em_state_t\n- \n- \n- print_em_start\n- \n- \n- em_time_end\n- \n- \n- sp_header\n- \n- \n- warn_step\n- \n- \n- print_converged\n- \n- \n- get_f_norm_max\n- \n- \n- get_state_f_norm_max\n- \n- \n- init_em\n- \n- \n- finish_em\n- \n- \n- swap_em_state\n- \n- \n- write_em_traj\n- \n- \n- do_em_step\n- \n- \n- em_dd_partition_system\n- \n- \n- reorder_partsum\n- \n- \n- pr_beta\n- \n- \n- \n- minimize.cpp\n- \n- \n- moduletest.cpp\n- \n- \n- moduletest.cpp\n- \n- \n- moduletest.h\n- \n- \n- moduletest.h\n- \n \n multiple_time_stepping.cpp\n \n- \n- multisim.cpp\n- \n- buildMultiSimulation\n- \n- \n- gmx_sumd_sim\n- \n- \n- gmx_sumf_sim\n- \n- \n- gmx_sumi_sim\n- \n- \n- gmx_sumli_sim\n- \n- \n- gatherIntFromMultiSimulation\n- \n- \n- check_multi_int\n- \n- \n- check_multi_int64\n- \n- \n- findIsSimulationMainRank\n- \n- \n- isMainSim\n- \n- \n- isMainSimMainRank\n- \n- \n- multisim_int_all_are_equal\n- \n- \n- logInitialMultisimStatus\n- \n- \n- \n- multisim.cpp\n- \n \n multisimtest.cpp\n \n \n multisimtest.h\n \n- \n- normalmodes.cpp\n+ \n+ nonbonded_bench.cpp\n \n- \n- orires.cpp\n- \n- extendStateWithOriresHistory\n- \n- \n- diagonalize_orires_tensors\n- \n- \n- print_orires_log\n- \n- \n- calc_orires_dev\n- \n- \n- orires\n- \n+ \n+ nonbonded_bench.cpp\n \n- \n- orires.cpp\n+ \n+ normalmodes.cpp\n \n \n outputfiles.cpp\n \n \n periodicactions.cpp\n \n@@ -107624,593 +108197,29 @@\n \n \n periodicactions_coupling.cpp\n \n \n pmetest.cpp\n \n- \n- pull.cpp\n- \n- Lock\n- \n- \n- sc_isAngleType\n- \n- \n- registrationMutex\n- \n- \n- groupPbcFromParams\n- \n- \n- pull_coordinate_is_directional\n- \n- \n- pull_coordinate_units\n- \n- \n- pull_conversion_factor_userinput2internal\n- \n- \n- pull_conversion_factor_internal2userinput\n- \n- \n- apply_forces_grp_part\n- \n- \n- apply_forces_grp\n- \n- \n- apply_forces_cyl_grp\n- \n- \n- apply_forces_vec_torque\n- \n- \n- apply_forces_coord\n- \n- \n- max_pull_distance2\n- \n- \n- low_get_pull_coord_dr\n- \n- \n- get_pull_coord_dr\n- \n- \n- make_periodic_2pi\n- \n- \n- sanitizePullCoordReferenceValue\n- \n- \n- updatePullCoordReferenceValue\n- \n- \n- get_dihedral_angle_coord\n- \n- \n- get_pull_coord_distance\n- \n- \n- get_pull_coord_deviation\n- \n- \n- get_pull_coord_value\n- \n- \n- get_pull_coord_value\n- \n- \n- clear_pull_forces\n- \n- \n- do_constraint\n- \n- \n- add_virial_coord_dr\n- \n- \n- add_virial_coord\n- \n- \n- calc_pull_coord_scalar_force_and_potential\n- \n- \n- calculateVectorForces\n- \n- \n- register_external_pull_potential\n- \n- \n- check_external_potential_registration\n- \n- \n- apply_external_pull_coord_force\n- \n- \n- do_pull_pot_coord\n- \n- \n- pull_potential\n- \n- \n- pull_apply_forces\n- \n- \n- pull_constraint\n- \n- \n- dd_make_local_pull_groups\n- \n- \n- init_pull_group_index\n- \n- \n- init_pull\n- \n- \n- destroy_pull\n- \n- \n- preparePrevStepPullComNewSimulation\n- \n- \n- preparePrevStepPullCom\n- \n- \n- finish_pull\n- \n- \n- pull_have_potential\n- \n- \n- pull_have_constraint\n- \n- \n- pull_have_constraint\n- \n- \n- \n- pull.cpp\n- \n- \n- pull.cpp\n- \n- \n- pull_rotation.cpp\n- \n- WEIGHT_MIN\n- \n- \n- PRINT_FORCE_J\n- \n- \n- PRINT_POT_TAU\n- \n- \n- ISFLEX\n- \n- \n- ISCOLL\n- \n- \n- GAUSS_NORM\n- \n- \n- SLAB_MIN_ATOMS\n- \n- \n- RotStr\n- \n- \n- HaveFlexibleGroups\n- \n- \n- HavePotFitGroups\n- \n- \n- allocate_square_matrix\n- \n- \n- free_square_matrix\n- \n- \n- get_fitangle\n- \n- \n- bPotAngle\n- \n- \n- bSlabTau\n- \n- \n- reduce_output\n- \n- \n- add_rot_forces\n- \n- \n- calc_beta_max\n- \n- \n- calc_beta\n- \n- \n- gaussian_weight\n- \n- \n- get_slab_weight\n- \n- \n- get_slab_centers\n- \n- \n- calc_rotmat\n- \n- \n- torque\n- \n- \n- print_aligned\n- \n- \n- print_aligned_short\n- \n- \n- open_output_file\n- \n- \n- open_slab_out\n- \n- \n- add_to_string\n- \n- \n- add_to_string_aligned\n- \n- \n- open_rot_out\n- \n- \n- open_angles_out\n- \n- \n- open_torque_out\n- \n- \n- swap_val\n- \n- \n- swap_col\n- \n- \n- diagonalize_symmetric\n- \n- \n- align_with_z\n- \n- \n- calc_correl_matrix\n- \n- \n- weigh_coords\n- \n- \n- opt_angle_analytic\n- \n- \n- flex_fit_angle\n- \n- \n- flex_fit_angle_perslab\n- \n- \n- shift_single_coord\n- \n- \n- get_homeslab\n- \n- \n- get_single_atom_gaussians\n- \n- \n- flex2_precalc_inner_sum\n- \n- \n- flex_precalc_inner_sum\n- \n- \n- do_flex2_lowlevel\n- \n- \n- do_flex_lowlevel\n- \n- \n- sort_collective_coordinates\n- \n- \n- get_firstlast_atom_per_slab\n- \n- \n- get_first_slab\n- \n- \n- get_last_slab\n- \n- \n- get_firstlast_slab_check\n- \n- \n- do_flexible\n- \n- \n- angle\n- \n- \n- project_onto_plane\n- \n- \n- do_fixed\n- \n- \n- do_radial_motion\n- \n- \n- do_radial_motion_pf\n- \n- \n- radial_motion2_precalc_inner_sum\n- \n- \n- do_radial_motion2\n- \n- \n- get_firstlast_atom_ref\n- \n- \n- allocate_slabs\n- \n- \n- get_firstlast_slab_ref\n- \n- \n- copy_correct_pbc_image\n- \n- \n- init_rot_group\n- \n- \n- calc_mpi_bufsize\n- \n- \n- init_rot\n- \n- \n- rotate_local_reference\n- \n- \n- choose_pbc_image\n- \n- \n- do_rotation\n- \n- \n- \n- pull_rotation.cpp\n- \n- \n- replicaexchange.cpp\n- \n- MSRANK\n- \n- \n- ReplicaExchangeType\n- \n- \n- Temperature\n- \n- \n- Lambda\n- \n- \n- EndSingle\n- \n- \n- TemperatureLambda\n- \n- \n- Count\n- \n- \n- c_probabilityCutoff\n- \n- \n- enumValueToString\n- \n- \n- \n- replicaexchange.cpp\n- \n \n replicaexchange_equivalence.cpp\n \n- \n- rerun.cpp\n- \n- prepareRerunState\n- \n- \n- \n- rerun.cpp\n- \n \n simple_mdrun.cpp\n \n \n simulator.cpp\n \n \n simulatorcomparison.cpp\n \n \n simulatorcomparison.h\n \n- \n- swapcoords.cpp\n- \n- ChannelHistory\n- \n- \n- None\n- \n- \n- Ch0\n- \n- \n- Ch1\n- \n- \n- Count\n- \n- \n- Domain\n- \n- \n- Notset\n- \n- \n- A\n- \n- \n- B\n- \n- \n- Count\n- \n- \n- t_compartment\n- \n- \n- t_swapgrp\n- \n- \n- SwS\n- \n- \n- SwSEmpty\n- \n- \n- CompStr\n- \n- \n- SwapStr\n- \n- \n- DimStr\n- \n- \n- ChannelString\n- \n- \n- DomainString\n- \n- \n- is_in_channel\n- \n- \n- print_ionlist\n- \n- \n- get_molecule_center\n- \n- \n- compartment_contains_atom\n- \n- \n- update_time_window\n- \n- \n- add_to_list\n- \n- \n- get_compartment_boundaries\n- \n- \n- detect_flux_per_channel\n- \n- \n- sortMoleculesIntoCompartments\n- \n- \n- get_initial_ioncounts\n- \n- \n- get_initial_ioncounts_from_cpt\n- \n- \n- bc_initial_concentrations\n- \n- \n- check_swap_groups\n- \n- \n- get_group_apm_check\n- \n- \n- print_ionlist_legend\n- \n- \n- detect_flux_per_channel_init\n- \n- \n- outputStartStructureIfWanted\n- \n- \n- init_swapstate\n- \n- \n- getRequestedChargeImbalance\n- \n- \n- copyIndicesToGroup\n- \n- \n- convertOldToNewGroupFormat\n- \n- \n- bConvertFromOldTpr\n- \n- \n- init_swapcoords\n- \n- \n- finish_swapcoords\n- \n- \n- need_swap\n- \n- \n- get_index_of_distant_atom\n- \n- \n- translate_positions\n- \n- \n- apply_modified_positions\n- \n- \n- do_swapcoords\n- \n- \n- \n- swapcoords.cpp\n- \n \n tabulated_bonded_interactions.cpp\n \n \n termination.cpp\n \n \n@@ -108218,23 +108227,14 @@\n \n \n terminationhelper.h\n \n \n tpitest.cpp\n \n- \n- trajectory_writing.cpp\n- \n- do_md_trajectory_writing\n- \n- \n- \n- trajectory_writing.cpp\n- \n \n trajectorycomparison.cpp\n \n \n trajectorycomparison.h\n \n \n@@ -108392,20 +108392,14 @@\n \n \n trajectoryreader.h\n \n \n xvgtest.h\n \n- \n- interactivetest.cpp\n- \n- \n- interactivetest.cpp\n- \n \n loggertest.cpp\n \n \n mpi_printer.cpp\n \n \n@@ -108455,14 +108449,20 @@\n \n \n testmatchers.cpp\n \n \n testoptions.cpp\n \n+ \n+ interactivetest.cpp\n+ \n+ \n+ interactivetest.cpp\n+ \n \n mpitest.cpp\n \n \n mpitest.cpp\n \n \n"}]}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/xml/todo.xml.gz", "source2": "./usr/share/doc/gromacs/html/doxygen/xml/todo.xml.gz", "unified_diff": null, "details": [{"source1": "todo.xml", "source2": "todo.xml", "unified_diff": null, "details": [{"source1": "todo.xml", "source2": "todo.xml", "unified_diff": "@@ -2663,15 +2663,15 @@\n \n Change this to class\n \n \n \n \n Member\n- gmx_pme_init\n+ gmx_pme_init\n (const\n t_commrec\n *cr, const\n NumPmeDomains\n &numPmeDomains, const\n t_inputrec\n *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode,\n@@ -3202,15 +3202,15 @@\n \n renaming coefficients to charges (?)\n \n \n \n \n Member\n- pme_run_mode\n+ pme_run_mode\n (const gmx_pme_t *pme)\n \n \n \n \n \n This is a rather static data that should be managed by the higher level task scheduler.\n"}]}]}, {"source1": "./usr/share/doc/gromacs/html/manual-2025.0-beta-Debian_2025.0~beta_1.pdf", "source2": "./usr/share/doc/gromacs/html/manual-2025.0-beta-Debian_2025.0~beta_1.pdf", "unified_diff": null, "details": [{"source1": "pdftotext {} -", "source2": "pdftotext {} -", "unified_diff": "@@ -17651,15 +17651,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David\n van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten\n Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen. Nijenborgh 4, 9747 AG Groningen,\n The Netherlands.\n-\u00a9 2001 \u2013 2025:\n+\u00a9 2001 \u2013 2026:\n The GROMACS development teams at the Royal Institute of Technology and Uppsala University,\n Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time of the contributors \u2013 our first\n priority is to improve the software. It is worked on continuously, which in some cases might mean the information\n is not entirely correct.\n Comments on form and content are welcome, please send them to the user discussion forum or the developer\n discussion forum (see our webpage or this section on how to contribute (page 595)), or open an issue on our issue\n"}]}, {"source1": "./usr/share/doc/gromacs/html/reference-manual/preface.html", "source2": "./usr/share/doc/gromacs/html/reference-manual/preface.html", "has_internal_linenos": true, "unified_diff": "@@ -4454,15 +4454,15 @@\n 00011650: 2055 6e69 7665 7273 6974 7920 6f66 2047 University of G\n 00011660: 726f 6e69 6e67 656e 2e0a 4e69 6a65 6e62 roningen..Nijenb\n 00011670: 6f72 6768 2034 2c20 3937 3437 2041 4720 orgh 4, 9747 AG \n 00011680: 4772 6f6e 696e 6765 6e2c 2054 6865 204e Groningen, The N\n 00011690: 6574 6865 726c 616e 6473 2e3c 2f70 3e0a etherlands.

.\n 000116a0: 3c2f 6469 763e 3c2f 626c 6f63 6b71 756f
.

.. 2001 .\n-000116c0: 8093 2032 3032 353a 3c2f 703e 0a3c 626c .. 2025:

...
<\n 000116e0: 703e 5468 6520 4752 4f4d 4143 5320 6465 p>The GROMACS de\n 000116f0: 7665 6c6f 706d 656e 7420 7465 616d 7320 velopment teams \n 00011700: 6174 2074 6865 2052 6f79 616c 2049 6e73 at the Royal Ins\n 00011710: 7469 7475 7465 206f 6620 5465 6368 6e6f titute of Techno\n 00011720: 6c6f 6779 2061 6e64 0a55 7070 7361 6c61 logy and.Uppsala\n 00011730: 2055 6e69 7665 7273 6974 792c 2053 7765 University, Swe\n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -456,15 +456,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons\n Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff,\n Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen.\n Nijenborgh 4, 9747 AG Groningen, The Netherlands.\n-\u00a9 2001 \u2013 2025:\n+\u00a9 2001 \u2013 2026:\n The GROMACS development teams at the Royal Institute of Technology\n and Uppsala University, Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time\n of the contributors \u2013 our first priority is to improve the software. It is\n worked on continuously, which in some cases might mean the information is not\n entirely correct.\n Comments on form and content are welcome, please send them to the _\bu_\bs_\be_\br\n"}]}, {"source1": "./usr/share/doc/gromacs/html/searchindex.js", "source2": "./usr/share/doc/gromacs/html/searchindex.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -10969,15 +10969,15 @@\n \"2019\": [30, 38, 193, 204, 239, 240, 241, 242, 259, 265, 266, 267, 268, 269, 282, 294, 369],\n \"2020\": [4, 11, 15, 17, 28, 38, 180, 193, 255, 275, 281, 282, 283, 284, 285, 286, 287, 311, 336, 369],\n \"2021\": [38, 193, 266, 269, 270, 291, 297, 298, 299, 300, 301, 302, 311, 326, 369],\n \"2022\": [0, 17, 27, 28, 38, 271, 285, 286, 307, 313, 314, 315, 316, 317, 318, 327, 369],\n \"2023\": [37, 38, 122, 193, 287, 301, 302, 323, 329, 330, 331, 332, 333, 369],\n \"2024\": [37, 38, 80, 83, 122, 195, 242, 315, 316, 317, 318, 338, 350],\n \"2025\": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 347, 348, 349, 350, 351, 352, 353, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373],\n- \"2026\": [249, 354],\n+ \"2026\": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373],\n \"2027\": 249,\n \"2028\": 249,\n \"2029\": 223,\n \"2031\": 242,\n \"2032\": [49, 193, 242],\n \"2033\": 223,\n \"2037\": [223, 239, 250],\n"}]}]}]}]}]}