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mo\n+00000390: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000003a0: 5f74 6f6f 6c73 202d 2d3e 0a3c 6720 6964 _tools -->.<g id\n+000003b0: 3d22 6e6f 6465 3122 2063 6c61 7373 3d22 =\"node1\" class=\"\n+000003c0: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n+000003d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000003e0: 5f74 6f6f 6c73 3c2f 7469 746c 653e 0a3c _tools.<\n+000003f0: 656c 6c69 7073 6520 6669 6c6c 3d22 2362 ellipse fill=\"#b\n+00000400: 6662 6662 6622 2073 7472 6f6b 653d 2262 fbfbf\" stroke=\"b\n+00000410: 6c61 636b 2220 6378 3d22 3132 3433 2e35 lack\" cx=\"1243.5\n+00000420: 3622 2063 793d 222d 3134 3132 2e35 3822 6\" cy=\"-1412.58\"\n+00000430: 2072 783d 2232 3722 2072 793d 2231 332e rx=\"27\" ry=\"13.\n+00000440: 3337 222f 3e0a 3c74 6578 7420 7465 7874 37\"/>.tools.\n+000004b0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n+00000500: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00000510: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f cs_commandline</\n+00000520: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n+00000530: 6e6f 6465 3722 3e3c 6120 786c 696e 6b3a node7\"><a xlink:\n+00000540: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+00000550: 756c 655f 5f63 6f6d 6d61 6e64 6c69 6e65 ule__commandline\n+00000560: 2e78 6874 6d6c 2220 7461 7267 6574 3d22 .xhtml\" target=\"\n+00000570: 5f74 6f70 2220 786c 696e 6b3a 7469 746c _top\" xlink:titl\n+00000580: 653d 2263 6f6d 6d61 6e64 6c69 6e65 223e e=\"commandline\">\n+00000590: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 .<ellipse fill=\"\n+000005a0: 2366 6665 3463 6322 2073 7472 6f6b 653d #ffe4cc\" stroke=\n+000005b0: 2262 6c61 636b 2220 6378 3d22 3136 3333 \"black\" cx=\"1633\n+000005c0: 2e35 3622 2063 793d 222d 3131 3631 2e31 .56\" cy=\"-1161.1\n+000005d0: 2220 7278 3d22 3532 2e31 3522 2072 793d \" rx=\"52.15\" ry=\n+000005e0: 2231 332e 3337 222f 3e0a 3c74 6578 7420 \"13.37\"/>.<text \n+000005f0: 7465 7874 2d61 6e63 686f 723d 226d 6964 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726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+000006f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00000700: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+00000710: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine......\n+00000890: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000008a0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+000008b0: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n+000008c0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+000008d0: 653d 2262 6c61 636b 2220 6378 3d22 3134 e=\"black\" cx=\"14\n+000008e0: 3632 2e35 3622 2063 793d 222d 3130 3335 62.56\" cy=\"-1035\n+000008f0: 2e33 3622 2072 783d 2233 382e 3337 2220 .36\" rx=\"38.37\" \n+00000900: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n+00000910: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n+00000920: 6d69 6464 6c65 2220 783d 2231 3436 322e middle\" x=\"1462.\n+00000930: 3536 2220 793d 222d 3130 3332 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2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+000025c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000025d0: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+000025e0: 656c 6c69 7073 6520 6669 6c6c 3d22 2362 ellipse fill=\"#b\n+000025f0: 6662 6662 6622 2073 7472 6f6b 653d 2262 fbfbf\" stroke=\"b\n+00002600: 6c61 636b 2220 6378 3d22 3834 322e 3536 lack\" cx=\"842.56\n+00002610: 2220 6379 3d22 2d31 3039 382e 3233 2220 \" cy=\"-1098.23\" \n+00002620: 7278 3d22 3237 2220 7279 3d22 3133 2e33 rx=\"27\" ry=\"13.3\n+00002630: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.fileio.<\n+000026a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n+00002710: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+00002720: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+00002730: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00002740: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio...\n+000028c0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n+00002910: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00002920: 7261 6a65 6374 6f72 793c 2f74 6974 6c65 rajectory</title\n+00002930: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00002940: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00002950: 3d22 626c 6163 6b22 2063 783d 2234 3530 =\"black\" cx=\"450\n+00002960: 2e35 3622 2063 793d 222d 3533 322e 3422 .56\" cy=\"-532.4\"\n+00002970: 2072 783d 2234 312e 3032 2220 7279 3d22 rx=\"41.02\" ry=\"\n+00002980: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+00002990: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+000029a0: 6c65 2220 783d 2234 3530 2e35 3622 2079 le\" x=\"450.56\" y\n+000029b0: 3d22 2d35 3239 2e39 2220 666f 6e74 2d66 =\"-529.9\" font-f\n+000029c0: 616d 696c 793d 2246 7265 6553 616e 7322 amily=\"FreeSans\"\n+000029d0: 2066 6f6e 742d 7369 7a65 3d22 3130 2e30 font-size=\"10.0\n+000029e0: 3022 3e74 7261 6a65 6374 6f72 793c 2f74 0\">trajectory</t\n+000029f0: 6578 743e 0a3c 2f67 3e0a 3c21 2d2d 206d ext>.</g>.<!-- m\n+00002a00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00002a10: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n+00002a20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00002a30: 6373 5f74 7261 6a65 6374 6f72 7920 2d2d cs_trajectory --\n+00002a40: 3e0a 3c67 2069 643d 2265 6467 6535 2220 >.<g id=\"edge5\" \n+00002a50: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00002a60: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00002a70: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00002a80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00002a90: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n+00002aa0: 6f72 793c 2f74 6974 6c65 3e0a 3c70 6174 ory...<\n+00002c10: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n+00002c60: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n+00002c70: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 6720 ndom...\n+00002d90: 7261 6e64 6f6d 3c2f 7465 7874 3e0a 3c2f random....\n+00002df0: 0a3c 6720 6964 3d22 6564 6765 3130 2220 ..module_src_\n+00002e20: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00002e30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00002e40: 5f67 726f 6d61 6373 5f72 616e 646f 6d3c _gromacs_random<\n+00002e50: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n+00003020: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 ....m\n+000032a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000032b0: 735f 7265 7374 7261 696e 7426 2334 353b s_restraint-\n 000032c0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000032d0: 726f 6d61 6373 5f66 696c 6569 6f20 2d2d romacs_fileio --\n-000032e0: 3e0a 3c67 2069 643d 2265 6467 6531 3822 >.<g id=\"edge18\"\n-000032f0: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00003300: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00003310: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-00003320: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00003330: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00003340: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .......module_src_grom\n-000036b0: 6163 735f 7377 6170 3c2f 7469 746c 653e acs_swap\n-000036c0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3922 ...swap...\n-000037e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-00003850: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00003860: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-00003870: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n-00003880: 7761 703c 2f74 6974 6c65 3e0a 3c70 6174 wap......\n-000039f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00003a00: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random</title\n-00003a10: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n-00003a20: 3222 3e3c 6120 786c 696e 6b3a 6872 6566 2\"><a xlink:href\n-00003a30: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-00003a40: 5f72 616e 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6d3c 2f74 6578 743e 0a3c >random</text>.<\n-00003b30: 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 /a>.</g>.</g>.<!\n-00003b40: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00003b50: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00003b60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00003b70: 726f 6d61 6373 5f72 616e 646f 6d20 2d2d romacs_random --\n-00003b80: 3e0a 3c67 2069 643d 2265 6467 6533 3322 >.<g id=\"edge33\"\n-00003b90: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00003ba0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00003bb0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-00003bc0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00003bd0: 635f 6772 6f6d 6163 735f 7261 6e64 6f6d c_gromacs_random\n-00003be0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-00003cc0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .<\n-00003d30: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...m\n-00003da0: 6f64 756c 655f 7372 635f 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6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n-00003f80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00003f90: 735f 7075 6c6c 696e 673c 2f74 6974 6c65 s_pulling</title\n-00003fa0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n-00003fb0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-00003fc0: 3d22 626c 6163 6b22 2063 783d 2238 3439 =\"black\" cx=\"849\n-00003fd0: 2220 6379 3d22 2d37 3833 2e38 3822 2072 \" cy=\"-783.88\" r\n-00003fe0: 783d 2233 312e 3233 2220 7279 3d22 3133 x=\"31.23\" ry=\"13\n-00003ff0: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n-00004000: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n-00004010: 2220 783d 2238 3439 2220 793d 222d 3738 \" x=\"849\" y=\"-78\n-00004020: 312e 3338 2220 666f 6e74 2d66 616d 696c 1.38\" font-famil\n-00004030: 793d 2246 7265 6553 616e 7322 2066 6f6e y=\"FreeSans\" fon\n-00004040: 742d 7369 7a65 3d22 3130 2e30 3022 3e70 t-size=\"10.00\">p\n-00004050: 756c 6c69 6e67 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ass=\"node\">.module_src_gr\n-00004280: 6f6d 6163 735f 646f 6d64 6563 3c2f 7469 omacs_domdec...domdec......module\n-00004430: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00004440: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00004450: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-00004460: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec......mod\n-000045f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004600: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c65 mdlib..mdl\n-000046c0: 6962 3c2f 7465 7874 3e0a 3c2f 673e 0a3c ib..<\n-000046d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000046e0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-000046f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00004700: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n-00004710: 3e0a 3c67 2069 643d 2265 6467 6532 3322 >..<\n-00004730: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00004740: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-00004750: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00004760: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-00004770: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n-00004900: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00004910: 6365 733c 2f74 6974 6c65 3e0a 3c65 6c6c ces..appli\n-000049d0: 6564 5f66 6f72 6365 733c 2f74 6578 743e ed_forces\n-000049e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_grom\n-00004bd0: 6163 735f 7265 7374 7261 696e 743c 2f74 acs_restraint...\n-00004ca0: 3c74 6578 7420 7465 7874 2d61 6e63 686f restrai\n-00004d00: 6e74 3c2f 7465 7874 3e0a 3c2f 613e 0a3c nt..<\n-00004d10: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>...\n-00004d60: 3c67 2069 643d 2265 6467 6533 3222 2063 .module_src_g\n-00004d90: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00004da0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00004db0: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-00004dc0: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t....<\n-00004ec0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00004ed0: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-00004ee0: 6479 6e61 6d69 6373 202d 2d3e 0a3c 6720 dynamics -->..module_src_grom\n-00004f20: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-00004f30: 616d 6963 733c 2f74 6974 6c65 3e0a 3c65 amics..ess\n-00004ff0: 656e 7469 616c 6479 6e61 6d69 6373 3c2f entialdynamics....mo\n-00005080: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00005090: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-000050a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000050b0: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n-000050c0: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics......module_src_grom\n-00005250: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-00005260: 6e74 3c2f 7469 746c 653e 0a3c 6720 6964 nt...taska\n-00005390: 7373 6967 6e6d 656e 743c 2f74 6578 743e ssignment\n-000053a0: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n-000053b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n-00005420: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005430: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-00005440: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00005450: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-00005460: 6e74 3c2f 7469 746c 653e 0a3c 7061 7468 nt.\n-000054d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....\n-00005590: 3c67 2069 643d 2265 6467 6532 3622 2063 .module_src_g\n-000055c0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-000055d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000055e0: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n-000055f0: 696d 756c 6174 6f72 3c2f 7469 746c 653e imulator\n-00005600: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...<\n-00005700: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00005770: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00005780: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-00005790: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000057a0: 5f6f 7074 696f 6e73 3c2f 7469 746c 653e _options\n-000057b0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n-00005990: 3c67 2069 643d 226e 6f64 6532 3822 2063 .module_src_g\n-000059c0: 726f 6d61 6373 5f6d 696d 6963 3c2f 7469 romacs_mimic..mimic\n-00005a90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-00005b00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00005b10: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-00005b20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00005b30: 5f6d 696d 6963 3c2f 7469 746c 653e 0a3c _mimic.<\n-00005b40: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00005b50: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00005b60: 2220 643d 224d 3136 3832 2e34 2c2d 3833 \" d=\"M1682.4,-83\n-00005b70: 332e 3231 4331 3638 302e 392c 2d38 3032 3.21C1680.9,-802\n-00005b80: 2e31 3420 3136 3736 2e39 392c 2d37 3231 .14 1676.99,-721\n-00005b90: 2e32 3120 3136 3735 2e30 382c 2d36 3831 .21 1675.08,-681\n-00005ba0: 2e36 3122 2f3e 0a3c 706f 6c79 676f 6e20 .61\"/>...<\n-00005c20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00005c30: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00005c40: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00005c50: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n-00005c60: 2d3e 0a3c 6720 6964 3d22 6564 6765 3139 ->..\n-00005c80: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00005c90: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-00005ca0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00005cb0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00005cc0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......module_src_gro\n-00005eb0: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm...nbnxm.....\n-00006030: 3c67 2069 643d 2265 6467 6532 3722 2063 .module_src_g\n-00006060: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00006070: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00006080: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm..\n-000061b0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n-00006220: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00006230: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-00006240: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00006250: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n-00006260: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modul\n-00006400: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-00006410: 7374 6564 5f66 6f72 6365 733c 2f74 6974 sted_forces</tit\n-00006420: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n-00006430: 6533 3522 3e3c 6120 786c 696e 6b3a 6872 e35\"><a xlink:hr\n-00006440: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n-00006450: 655f 5f6c 6973 7465 645f 5f66 6f72 6365 e__listed__force\n-00006460: 732e 7868 746d 6c22 2074 6172 6765 743d s.xhtml\" target=\n-00006470: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n-00006480: 6c65 3d22 6c69 7374 6564 5f66 6f72 6365 le=\"listed_force\n-00006490: 7322 3e0a 3c65 6c6c 6970 7365 2066 696c s\">.<ellipse fil\n-000064a0: 6c3d 2223 6535 6363 6666 2220 7374 726f l=\"#e5ccff\" stro\n-000064b0: 6b65 3d22 626c 6163 6b22 2063 783d 2231 ke=\"black\" cx=\"1\n-000064c0: 3437 3722 2063 793d 222d 3533 322e 3422 477\" cy=\"-532.4\"\n-000064d0: 2072 783d 2235 302e 3832 2220 7279 3d22 rx=\"50.82\" ry=\"\n-000064e0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n-000064f0: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n-00006500: 6c65 2220 783d 2231 3437 3722 2079 3d22 le\" x=\"1477\" y=\"\n-00006510: 2d35 3239 2e39 2220 666f 6e74 2d66 616d -529.9\" font-fam\n-00006520: 696c 793d 2246 7265 6553 616e 7322 2066 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733c 2f74 6974 6c65 3e0a 3c70 orces..<\n-00006750: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00006760: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00006770: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00006780: 3134 3937 2e32 332c 2d35 3530 2e38 3920 1497.23,-550.89 \n-00006790: 3134 3838 2e30 372c 2d35 3435 2e35 3720 1488.07,-545.57 \n-000067a0: 3134 3931 2e39 312c 2d35 3535 2e34 3420 1491.91,-555.44 \n-000067b0: 3134 3937 2e32 332c 2d35 3530 2e38 3922 1497.23,-550.89\"\n-000067c0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....mo\n-00006810: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00006820: 5f65 7761 6c64 3c2f 7469 746c 653e 0a3c _ewald.<\n-00006830: 6720 6964 3d22 615f 6e6f 6465 3339 223e g id=\"a_node39\">\n-00006840: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..ewa\n-00006940: 6c64 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ld..<\n-00006950: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>....\n-000069c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000069d0: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-000069e0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000069f0: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald</title\n-00006a00: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00006a10: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-00006a20: 2064 3d22 4d31 3639 312e 3236 2c2d 3833 d=\"M1691.26,-83\n-00006a30: 332e 3533 4331 3639 372e 3331 2c2d 3832 3.53C1697.31,-82\n-00006a40: 342e 3034 2031 3730 352e 3236 2c2d 3831 4.04 1705.26,-81\n-00006a50: 302e 3334 2031 3731 302c 2d37 3937 2e33 0.34 1710,-797.3\n-00006a60: 3120 3137 3233 2e37 342c 2d37 3539 2e34 1 1723.74,-759.4\n-00006a70: 3920 3137 3232 2e36 342c 2d37 3437 2e38 9 1722.64,-747.8\n-00006a80: 3120 3137 3232 2c2d 3730 372e 3537 2031 1 1722,-707.57 1\n-00006a90: 3731 392e 3331 2c2d 3533 382e 3437 2031 719.31,-538.47 1\n-00006aa0: 3731 352e 3932 2c2d 3439 332e 3637 2031 715.92,-493.67 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<title>module_sr\n-000071c0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-000071d0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000071e0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-000071f0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....\n-000074f0: 0a3c 6720 6964 3d22 6564 6765 3133 2220 ..module_src_\n-00007520: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-00007530: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00007540: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-00007550: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line......mo\n-00007790: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000077a0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-000077b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000077c0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-000077d0: 5f61 7768 3c2f 7469 746c 653e 0a3c 7061 _awh......module_\n-00007950: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-00007960: 6e61 3c2f 7469 746c 653e 0a3c 656c 6c69 na..gmxa\n-00007a20: 6e61 3c2f 7465 7874 3e0a 3c2f 673e 0a3c na..<\n-00007a30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00007a40: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-00007a50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00007a60: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n-00007a70: 6963 7320 2d2d 3e0a 3c67 2069 643d 2265 ics -->..modu\n-00007aa0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00007ab0: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n-00007ac0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007ad0: 5f73 7461 7469 7374 6963 733c 2f74 6974 _statistics</tit\n-00007ae0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00007af0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00007b00: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00007b10: 7368 6172 7261 793d 2235 2c32 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1678.2\n-00007c00: 382c 2d31 3034 332e 3539 222f 3e0a 3c2f 8,-1043.59\"/>.</\n-00007c10: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00007c20: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-00007c30: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-00007c40: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-00007c50: 6569 6f20 2d2d 3e0a 3c67 2069 643d 2265 eio -->.<g id=\"e\n-00007c60: 6467 6533 3822 2063 6c61 7373 3d22 6564 dge38\" class=\"ed\n-00007c70: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00007c80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00007c90: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n-00007ca0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007cb0: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-00007cc0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-00007da0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00007e10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007e20: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-00007e30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00007e40: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n-00007e50: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n-00008050: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00008060: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-00008070: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00008080: 5f67 726f 6d61 6373 5f72 616e 646f 6d20 _gromacs_random \n-00008090: 2d2d 3e0a 3c67 2069 643d 2265 6467 6534 -->.\n-000080b0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-000080c0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000080d0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-000080e0: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n-000080f0: 646f 6d3c 2f74 6974 6c65 3e0a 3c70 6174 dom..\n-00008250: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n-000082c0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-00008330: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-00008340: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-00008350: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00008360: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......\n-00008560: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00008570: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n-00008580: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00008590: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-000085a0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......modu\n-00008aa0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00008ab0: 6674 3c2f 7469 746c 653e 0a3c 656c 6c69 ft..fft....mod\n-00008be0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00008bf0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-00008c00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00008c10: 735f 6666 743c 2f74 6974 6c65 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class=\"edge\">.<t\n-000092d0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-000092e0: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n-000092f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00009300: 635f 6772 6f6d 6163 735f 636f 7272 656c c_gromacs_correl\n-00009310: 6174 696f 6e66 756e 6374 696f 6e73 3c2f ationfunctions</\n-00009320: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00009330: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00009340: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-00009350: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n-00009360: 2064 3d22 4d32 3435 392e 3536 2c2d 3130 d=\"M2459.56,-10\n-00009370: 3839 2e31 3443 3234 3932 2e32 382c 2d31 89.14C2492.28,-1\n-00009380: 3037 392e 3139 2032 3534 382e 3337 2c2d 079.19 2548.37,-\n-00009390: 3130 3632 2e31 3120 3235 3837 2e38 392c 1062.11 2587.89,\n-000093a0: 2d31 3035 302e 3039 222f 3e0a 3c70 6f6c -1050.09\"/>.<pol\n-000093b0: 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6772 6f6d >module_src_grom\n-000094a0: 6163 735f 676d 7861 6e61 2623 3435 3b26 acs_gmxana-&\n-000094b0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000094c0: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n-000094d0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000094e0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000094f0: 2362 6662 6662 6622 2064 3d22 4d32 3432 #bfbfbf\" d=\"M242\n-00009500: 302e 3039 2c2d 3130 3835 2e36 3343 3233 0.09,-1085.63C23\n-00009510: 3539 2e38 362c 2d31 3033 312e 3737 2032 59.86,-1031.77 2\n-00009520: 3130 352e 3233 2c2d 3830 372e 3135 2032 105.23,-807.15 2\n-00009530: 3030 372c 2d37 3730 2e34 3420 3138 3833 007,-770.44 1883\n-00009540: 2e39 362c 2d37 3234 2e34 3620 3135 3438 .96,-724.46 1548\n-00009550: 2e30 312c 2d37 3433 2e39 3820 3134 3137 .01,-743.98 1417\n-00009560: 2c2d 3733 342e 3434 2031 3338 332e 3333 ,-734.44 1383.33\n-00009570: 2c2d 3733 312e 3939 2031 3334 352e 3336 ,-731.99 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6765 3337 2220 636c 6173 id=\"edge37\" clas\n-00009670: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00009680: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00009690: 6163 735f 676d 7861 6e61 2623 3435 3b26 acs_gmxana-&\n-000096a0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000096b0: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-000096c0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e..\n-000097f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 ..<\n-00009860: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00009870: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-00009880: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00009890: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-000098a0: 5f66 6f72 6365 735f 6177 6820 2d2d 3e0a _forces_awh -->.\n-000098b0: 3c67 2069 643d 2265 6467 6534 3922 2063 .module_src_g\n-000098e0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-000098f0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00009900: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-00009910: 5f66 6f72 6365 735f 6177 683c 2f74 6974 _forces_awh......modu\n-00009ad0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-00009ae0: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n-00009af0: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...trajectoryana\n-00009c30: 6c79 7369 733c 2f74 6578 743e 0a3c 2f61 lysis....\n-00009ca0: 0a3c 6720 6964 3d22 6564 6765 3533 2220 ..module_src_\n-00009cd0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-00009ce0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-00009cf0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00009d00: 6f6d 6163 735f 7374 6174 6973 7469 6373 omacs_statistics\n-00009d10: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mo\n-00009ec0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00009ed0: 5f74 7261 6a65 6374 6f72 7961 6e61 6c79 _trajectoryanaly\n-00009ee0: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n-00009ef0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00009f00: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio....\n-0000a020: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n-0000a0a0: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n-0000a0b0: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n-0000a0c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000a0d0: 7372 635f 6772 6f6d 6163 735f 636f 6f72 src_gromacs_coor\n-0000a0e0: 6469 6e61 7465 696f 3c2f 7469 746c 653e dinateio\n-0000a0f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mod\n-0000a430: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000a440: 7472 616a 6563 746f 7279 616e 616c 7973 trajectoryanalys\n-0000a450: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n-0000a460: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n-0000a470: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom......modul\n-0000a820: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n-0000a830: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n-0000a840: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000a850: 7372 635f 6772 6f6d 6163 735f 616e 616c src_gromacs_anal\n-0000a860: 7973 6973 6461 7461 3c2f 7469 746c 653e ysisdata\n-0000a870: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-0000a970: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-0000a9c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000a9d0: 5f67 6d78 7072 6570 726f 6365 7373 3c2f _gmxpreprocess</\n-0000a9e0: 7469 746c 653e 0a3c 656c 6c69 7073 6520 title>.<ellipse \n-0000a9f0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-0000aa00: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n-0000aa10: 3d22 3233 3033 2220 6379 3d22 2d31 3136 =\"2303\" cy=\"-116\n-0000aa20: 312e 3122 2072 783d 2235 382e 3838 2220 1.1\" rx=\"58.88\" \n-0000aa30: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n-0000aa40: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n-0000aa50: 6d69 6464 6c65 2220 783d 2232 3330 3322 middle\" x=\"2303\"\n-0000aa60: 2079 3d22 2d31 3135 382e 3622 2066 6f6e y=\"-1158.6\" fon\n-0000aa70: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n-0000aa80: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n-0000aa90: 302e 3030 223e 676d 7870 7265 7072 6f63 0.00\">gmxpreproc\n-0000aaa0: 6573 733c 2f74 6578 743e 0a3c 2f67 3e0a ess</text>.</g>.\n-0000aab0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-0000aac0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-0000aad0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-0000aae0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000aaf0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0000ab00: 6573 7320 2d2d 3e0a 3c67 2069 643d 2265 ess -->.<g id=\"e\n-0000ab10: 6467 6535 3722 2063 6c61 7373 3d22 6564 dge57\" class=\"ed\n-0000ab20: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-0000ab30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-0000ab40: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n-0000ab50: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0000ab60: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0000ab70: 7072 6570 726f 6365 7373 3c2f 7469 746c preprocess</titl\n-0000ab80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0000ab90: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n-0000aba0: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n-0000abb0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0000abc0: 4d31 3934 312e 3536 2c2d 3131 3036 2e37 M1941.56,-1106.7\n-0000abd0: 4332 3031 382e 3539 2c2d 3131 3138 2e30 C2018.59,-1118.0\n-0000abe0: 3820 3231 3634 2e38 392c 2d31 3133 392e 8 2164.89,-1139.\n-0000abf0: 3639 2032 3234 352e 3734 2c2d 3131 3531 69 2245.74,-1151\n-0000ac00: 2e36 3422 2f3e 0a3c 706f 6c79 676f 6e20 .64\"/>.<polygon 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6d6f edge\">.<title>mo\n-0000afb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000afc0: 5f73 7761 7026 2334 353b 2667 743b 6d6f _swap->mo\n-0000afd0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000afe0: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-0000aff0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mo\n-0000b190: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000b1a0: 5f73 7761 7026 2334 353b 2667 743b 6d6f _swap->mo\n-0000b1b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000b1c0: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-0000b1d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n-0000b350: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0000b360: 7263 5f67 726f 6d61 6373 5f73 7761 7026 rc_gromacs_swap&\n-0000b370: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000b380: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-0000b390: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n-0000b470: 706f 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226e 6f6e ...<\n-0000be40: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n-0000beb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000bec0: 5f75 7469 6c69 7479 2623 3435 3b26 6774 _utility->\n-0000bed0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000bee0: 6163 735f 636f 6d70 6174 3c2f 7469 746c acs_compat</titl\n-0000bef0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0000bf00: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-0000bf10: 3266 6363 2220 643d 224d 3135 3834 2e33 2fcc\" d=\"M1584.3\n-0000bf20: 322c 2d37 3038 2e30 3543 3135 3937 2e35 2,-708.05C1597.5\n-0000bf30: 322c 2d36 3839 2e33 3320 3136 3232 2e39 2,-689.33 1622.9\n-0000bf40: 382c 2d36 3534 2e32 3620 3136 3335 2c2d 8,-654.26 1635,-\n-0000bf50: 3634 342e 3720 3136 3634 2e35 372c 2d36 644.7 1664.57,-6\n-0000bf60: 3231 2e31 3920 3136 3836 2e34 312c 2d36 21.19 1686.41,-6\n-0000bf70: 3336 2e35 2031 3731 322c 2d36 3038 2e37 36.5 1712,-608.7\n-0000bf80: 2031 3735 352e 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gromacs_hardware\n-0000c070: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-0000c080: 3636 2220 636c 6173 733d 2265 6467 6522 66\" class=\"edge\"\n-0000c090: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0000c0a0: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-0000c0b0: 7574 696c 7326 2334 353b 2667 743b 6d6f utils->mo\n-0000c0c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000c0d0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n-0000c0e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0000c0f0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-0000c100: 2064 3d22 4d31 3436 322e 3431 2c2d 3634 d=\"M1462.41,-64\n-0000c110: 352e 3943 3134 3737 2e33 322c 2d36 3337 5.9C1477.32,-637\n-0000c120: 2e33 3820 3134 3938 2e37 312c 2d36 3234 .38 1498.71,-624\n-0000c130: 2e34 3520 3135 3134 2c2d 3630 382e 3720 .45 1514,-608.7 \n-0000c140: 3135 3336 2e35 382c 2d35 3835 2e34 3420 1536.58,-585.44 \n-0000c150: 3135 3431 2e34 342c 2d35 3736 2e38 3120 1541.44,-576.81 \n-0000c160: 3135 3531 2c2d 3534 352e 3833 2031 3539 1551,-545.83 159\n-0000c170: 322e 342c 2d34 3131 2e36 3520 3135 3833 2.4,-411.65 1583\n-0000c180: 2e38 332c 2d32 3339 2e35 3520 3135 3833 .83,-239.55 1583\n-0000c190: 2e38 312c 2d31 3738 2e37 222f 3e0a 3c70 .81,-178.7\"/>.<p\n-0000c1a0: 6f6c 7967 6f6e 2066 696c 6c3d 2272 6564 olygon fill=\"red\n-0000c1b0: 2220 7374 726f 6b65 3d22 7265 6422 2070 \" stroke=\"red\" p\n-0000c1c0: 6f69 6e74 733d 2231 3538 372e 3331 2c2d oints=\"1587.31,-\n-0000c1d0: 3137 382e 3731 2031 3538 332e 3932 2c2d 178.71 1583.92,-\n-0000c1e0: 3136 382e 3637 2031 3538 302e 3331 2c2d 168.67 1580.31,-\n-0000c1f0: 3137 382e 3633 2031 3538 372e 3331 2c2d 178.63 1587.31,-\n-0000c200: 3137 382e 3731 222f 3e0a 3c2f 673e 0a3c 178.71\"/>.</g>.<\n-0000c210: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000c220: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-0000c230: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000c240: 7372 635f 6772 6f6d 6163 735f 7574 696c src_gromacs_util\n-0000c250: 6974 7920 2d2d 3e0a 3c67 2069 643d 2265 ity -->.<g id=\"e\n-0000c260: 6467 6537 3022 2063 6c61 7373 3d22 6564 dge70\" class=\"ed\n-0000c270: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-0000c280: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0000c290: 7075 5f75 7469 6c73 2623 3435 3b26 6774 pu_utils->\n-0000c2a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000c2b0: 6163 735f 7574 696c 6974 793c 2f74 6974 acs_utility</tit\n-0000c2c0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000c2d0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0000c2e0: 6363 6332 3822 2073 7472 6f6b 652d 6461 ccc28\" stroke-da\n-0000c2f0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0000c300: 224d 3134 3731 2e32 372c 2d36 3638 2e36 \"M1471.27,-668.6\n-0000c310: 4331 3439 342e 322c 2d36 3738 2e34 3320 C1494.2,-678.43 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2265 6467 6536 3822 >.<g id=\"edge68\"\n-0000c410: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0000c420: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000c430: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-0000c440: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n-0000c450: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-0000c460: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm...<\n-0000c560: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n-0000c5b0: 7372 635f 6772 6f6d 6163 735f 6d61 7468 src_gromacs_math\n-0000c5c0: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..math\n-0000c680: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-0000c6f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000c700: 6373 5f67 7075 5f75 7469 6c73 2623 3435 cs_gpu_utils-\n-0000c710: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000c720: 6772 6f6d 6163 735f 6d61 7468 3c2f 7469 gromacs_math</ti\n-0000c730: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000c740: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0000c750: 3263 6363 3238 2220 7374 726f 6b65 2d64 2ccc28\" stroke-d\n-0000c760: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0000c770: 3d22 4d31 3430 362e 342c 2d36 3537 2e32 =\"M1406.4,-657.2\n-0000c780: 3443 3132 3630 2e30 382c 2d36 3536 2e32 4C1260.08,-656.2\n-0000c790: 2037 3634 2e38 382c 2d36 3339 2e33 3320 764.88,-639.33 \n-0000c7a0: 3839 332c 2d34 3536 2e30 3920 3933 392e 893,-456.09 939.\n-0000c7b0: 3634 2c2d 3338 392e 3339 2039 3836 2e31 64,-389.39 986.1\n-0000c7c0: 382c 2d34 3133 2e35 3320 3130 3635 2c2d 8,-413.53 1065,-\n-0000c7d0: 3339 332e 3232 2031 3234 312e 3339 2c2d 393.22 1241.39,-\n-0000c7e0: 3334 372e 3736 2031 3238 392e 3032 2c2d 347.76 1289.02,-\n-0000c7f0: 3335 302e 3937 2031 3437 302c 2d33 3330 350.97 1470,-330\n-0000c800: 2e33 3520 3137 3037 2e35 392c 2d33 3033 .35 1707.59,-303\n-0000c810: 2e32 3820 3139 3934 2e39 312c 2d32 3838 .28 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6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000cae0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n-0000caf0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0000cb00: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-0000cb10: 6266 6266 2220 643d 224d 3835 392e 3833 bfbf\" d=\"M859.83\n-0000cb20: 2c2d 3739 362e 3537 4338 3836 2e35 362c ,-796.57C886.56,\n-0000cb30: 2d38 3234 2e34 3920 3935 392e 3036 2c2d -824.49 959.06,-\n-0000cb40: 3839 342e 3836 2031 3033 362c 2d39 3233 894.86 1036,-923\n-0000cb50: 2e30 3520 3131 3635 2e33 372c 2d39 3730 .05 1165.37,-970\n-0000cb60: 2e34 3620 3135 3939 2e33 352c 2d39 3732 .46 1599.35,-972\n-0000cb70: 2e33 3120 3137 3239 2e36 382c 2d39 3731 .31 1729.68,-971\n-0000cb80: 2e37 3622 2f3e 0a3c 706f 6c79 676f 6e20 .76\"/>.<polygon \n-0000cb90: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-0000cba0: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n-0000cbb0: 706f 696e 7473 3d22 3137 3239 2e39 362c points=\"1729.96,\n-0000cbc0: 2d39 3735 2e32 3620 3137 3339 2e39 342c -975.26 1739.94,\n-0000cbd0: 2d39 3731 2e37 3120 3137 3239 2e39 322c -971.71 1729.92,\n-0000cbe0: 2d39 3638 2e32 3620 3137 3239 2e39 362c -968.26 1729.96,\n-0000cbf0: 2d39 3735 2e32 3622 2f3e 0a3c 2f67 3e0a -975.26\"/>.</g>.\n-0000cc00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-0000cc10: 6772 6f6d 6163 735f 7075 6c6c 696e 6726 gromacs_pulling&\n-0000cc20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000cc30: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n-0000cc40: 6320 2d2d 3e0a 3c67 2069 643d 2265 6467 c -->.<g id=\"edg\n-0000cc50: 6537 3122 2063 6c61 7373 3d22 6564 6765 e71\" class=\"edge\n-0000cc60: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-0000cc70: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-0000cc80: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n-0000cc90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000cca0: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n-0000ccb0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000ccc0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000ccd0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000cce0: 6179 3d22 352c 3222 2064 3d22 4d38 3539 ay=\"5,2\" d=\"M859\n-0000ccf0: 2e37 312c 2d37 3731 2e32 3643 3839 362e .71,-771.26C896.\n-0000cd00: 3035 2c2d 3733 322e 3237 2031 3031 392e 05,-732.27 1019.\n-0000cd10: 3034 2c2d 3630 332e 3735 2031 3133 382c 04,-603.75 1138,\n-0000cd20: 2d35 3138 2e39 3620 3131 3536 2e32 352c -518.96 1156.25,\n-0000cd30: 2d35 3035 2e39 3520 3131 3738 2e33 382c -505.95 1178.38,\n-0000cd40: 2d34 3933 2e39 2031 3139 362e 3031 2c2d -493.9 1196.01,-\n-0000cd50: 3438 352e 3036 222f 3e0a 3c70 6f6c 7967 485.06\"/>.....modul\n-0000ce40: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n-0000ce50: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n-0000ce60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000ce70: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-0000ce80: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000ce90: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0000cea0: 2220 643d 224d 3834 362e 3636 2c2d 3737 \" d=\"M846.66,-77\n-0000ceb0: 302e 3138 4338 3434 2e39 382c 2d37 3630 0.18C844.98,-760\n-0000cec0: 2e34 3420 3834 322e 3838 2c2d 3734 362e .44 842.88,-746.\n-0000ced0: 3634 2038 3432 2c2d 3733 342e 3434 2038 64 842,-734.44 8\n-0000cee0: 3431 2e31 342c 2d37 3232 2e35 3320 3834 41.14,-722.53 84\n-0000cef0: 312e 3833 2c2d 3731 392e 3531 2038 3432 1.83,-719.51 842\n-0000cf00: 2c2d 3730 372e 3537 2038 3433 2e31 312c ,-707.57 843.11,\n-0000cf10: 2d36 3330 2e31 3420 3834 372c 2d36 3130 -630.14 847,-610\n-0000cf20: 2e38 3420 3834 372c 2d35 3333 2e34 2038 .84 847,-533.4 8\n-0000cf30: 3437 2c2d 3533 332e 3420 3834 372c 2d35 47,-533.4 847,-5\n-0000cf40: 3333 2e34 2038 3437 2c2d 3436 382e 3533 33.4 847,-468.53\n-0000cf50: 2038 3437 2c2d 3336 362e 3032 2039 3634 847,-366.02 964\n-0000cf60: 2e39 382c 2d34 3135 2e36 3820 3130 3635 .98,-415.68 1065\n-0000cf70: 2c2d 3339 332e 3232 2031 3231 312e 3933 ,-393.22 1211.93\n-0000cf80: 2c2d 3336 302e 3233 2031 3339 312e 3539 ,-360.23 1391.59\n-0000cf90: 2c2d 3334 392e 3339 2031 3436 382e 3738 ,-349.39 1468.78\n-0000cfa0: 2c2d 3334 362e 3122 2f3e 0a3c 706f 6c79 ,-346.1\"/>.....mod\n-0000d090: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000d0a0: 7075 6c6c 696e 6726 2334 353b 2667 743b pulling->\n-0000d0b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000d0c0: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n-0000d0d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0000d0e0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-0000d0f0: 6662 6622 2064 3d22 4d38 3337 2e39 332c fbf\" d=\"M837.93,\n-0000d100: 2d37 3731 2e33 4338 3239 2e34 332c 2d37 -771.3C829.43,-7\n-0000d110: 3631 2e39 3420 3831 372e 3835 2c2d 3734 61.94 817.85,-74\n-0000d120: 382e 3131 2038 3130 2c2d 3733 342e 3434 8.11 810,-734.44\n-0000d130: 2037 3935 2e31 312c 2d37 3038 2e35 2037 795.11,-708.5 7\n-0000d140: 3935 2e36 372c 2d36 3939 2e38 3720 3738 95.67,-699.87 78\n-0000d150: 362c 2d36 3731 2e35 3720 3733 362e 372c 6,-671.57 736.7,\n-0000d160: 2d35 3237 2e32 3120 3732 312e 3931 2c2d -527.21 721.91,-\n-0000d170: 3438 302e 3437 2037 3439 2c2d 3333 302e 480.47 749,-330.\n-0000d180: 3335 2037 3534 2e31 382c 2d33 3031 2e36 35 754.18,-301.6\n-0000d190: 3220 3734 372e 3138 2c2d 3238 372e 3934 2 747.18,-287.94\n-0000d1a0: 2037 3638 2c2d 3236 372e 3438 2038 3236 768,-267.48 826\n-0000d1b0: 2e33 392c 2d32 3130 2e31 2031 3037 362e .39,-210.1 1076.\n-0000d1c0: 3932 2c2d 3137 332e 3431 2031 3137 352e 92,-173.41 1175.\n-0000d1d0: 3732 2c2d 3136 302e 3934 222f 3e0a 3c70 72,-160.94\"/>.<p\n-0000d1e0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-0000d1f0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-0000d200: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-0000d210: 3137 362e 3431 2c2d 3136 342e 3338 2031 176.41,-164.38 1\n-0000d220: 3138 352e 392c 2d31 3539 2e36 3720 3131 185.9,-159.67 11\n-0000d230: 3735 2e35 342c 2d31 3537 2e34 3320 3131 75.54,-157.43 11\n-0000d240: 3736 2e34 312c 2d31 3634 2e33 3822 2f3e 76.41,-164.38\"/>\n-0000d250: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0000d260: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n-0000d270: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n-0000d280: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000d290: 5f6d 6472 756e 7574 696c 6974 7920 2d2d _mdrunutility --\n-0000d2a0: 3e0a 3c67 2069 643d 2265 6467 6537 3722 >.<g id=\"edge77\"\n-0000d2b0: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0000d2c0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000d2d0: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n-0000d2e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000d2f0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0000d300: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n-0000d310: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n-0000d430: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000d440: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n-0000d450: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000d460: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-0000d470: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->..module\n-0000d4a0: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-0000d4b0: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n-0000d4c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000d4d0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-0000d4e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-0000d5e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n-0000d630: 0a3c 6720 6964 3d22 6564 6765 3734 2220 ..module_src_\n-0000d660: 6772 6f6d 6163 735f 7075 6c6c 696e 6726 gromacs_pulling&\n-0000d670: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000d680: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-0000d690: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-0000d6a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000d6b0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-0000d6c0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-0000d6d0: 3d22 352c 3222 2064 3d22 4d38 3238 2e35 =\"5,2\" d=\"M828.5\n-0000d6e0: 382c 2d37 3733 2e37 3443 3739 332e 3835 8,-773.74C793.85\n-0000d6f0: 2c2d 3735 362e 3634 2037 3237 2c2d 3731 ,-756.64 727,-71\n-0000d700: 362e 3320 3732 372c 2d36 3539 2e31 3420 6.3 727,-659.14 \n-0000d710: 3732 372c 2d36 3539 2e31 3420 3732 372c 727,-659.14 727,\n-0000d720: 2d36 3539 2e31 3420 3732 372c 2d35 3331 -659.14 727,-531\n-0000d730: 2e34 2037 3237 2c2d 3431 332e 3733 2036 .4 727,-413.73 6\n-0000d740: 3839 2e30 372c 2d33 3639 2e33 3320 3734 89.07,-369.33 74\n-0000d750: 382c 2d32 3637 2e34 3820 3737 312e 3138 8,-267.48 771.18\n-0000d760: 2c2d 3232 372e 3433 2037 3838 2e39 352c ,-227.43 788.95,\n-0000d770: 2d32 3233 2e39 3420 3833 312c 2d32 3034 -223.94 831,-204\n-0000d780: 2e36 3120 3935 372e 332c 2d31 3436 2e35 .61 957.3,-146.5\n-0000d790: 3520 3133 3739 2e36 382c 2d31 3039 2e36 5 1379.68,-109.6\n-0000d7a0: 3420 3135 3337 2e31 352c 2d39 372e 3632 4 1537.15,-97.62\n-0000d7b0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.....module_src_gro\n-0000d880: 6d61 6373 5f6f 6e6c 696e 6568 656c 703c macs_onlinehelp<\n-0000d890: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.\n-0000d900: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..on\n-0000d9b0: 6c69 6e65 6865 6c70 3c2f 7465 7874 3e0a linehelp.\n-0000d9c0: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-0000d9d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000d9e0: 726f 6d61 6373 5f74 696d 696e 6720 2d2d romacs_timing --\n-0000d9f0: 3e0a 3c67 2069 643d 226e 6f64 6531 3622 >..<\n-0000da10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000da20: 5f67 726f 6d61 6373 5f74 696d 696e 673c _gromacs_timing<\n-0000da30: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>..timing...\n-0000db40: 3c67 2069 643d 2265 6467 6537 3822 2063 .module_src_g\n-0000db70: 726f 6d61 6373 5f74 696d 696e 6726 2334 romacs_timing\n-0000db80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000db90: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-0000dba0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n-0000dcd0: 3c67 2069 643d 2265 6467 6539 3022 2063 .module_src_g\n-0000dd00: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-0000dd10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000dd20: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n-0000dd30: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....\n-0000ded0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0000dee0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n-0000def0: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n-0000df00: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n-0000df10: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware.....<\n-0000e070: 6720 6964 3d22 6564 6765 3838 2220 636c g id=\"edge88\" cl\n-0000e080: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-0000e0a0: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n-0000e0b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000e0c0: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun.....module_src_gro\n+00003480: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec...domdec\n+000035b0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 .....<\n+00003610: 6720 6964 3d22 6564 6765 3133 2220 636c g id=\"edge13\" cl\n+00003620: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00003640: 6f6d 6163 735f 7265 7374 7261 696e 7426 omacs_restraint&\n+00003650: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00003660: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00003670: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c...\n+00003770: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n+000037e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000037f0: 7265 7374 7261 696e 7426 2334 353b 2667 restraint-&g\n+00003800: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00003810: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+00003820: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00003830: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00003840: 6662 6662 6622 2064 3d22 4d31 3138 322c fbfbf\" d=\"M1182,\n+00003850: 2d32 3637 2e32 4331 3139 322e 362c 2d32 -267.2C1192.6,-2\n+00003860: 3338 2e39 3620 3132 3232 2e33 332c 2d31 38.96 1222.33,-1\n+00003870: 3731 2e31 3820 3132 3732 2e35 362c 2d31 71.18 1272.56,-1\n+00003880: 3431 2e37 3420 3133 3534 2e32 382c 2d39 41.74 1354.28,-9\n+00003890: 332e 3834 2031 3634 362e 3635 2c2d 3931 3.84 1646.65,-91\n+000038a0: 2e37 3120 3137 3536 2e34 372c 2d39 322e .71 1756.47,-92.\n+000038b0: 3637 222f 3e0a 3c70 6f6c 7967 6f6e 2066 67\"/>.<polygon f\n+000038c0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+000038d0: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n+000038e0: 6f69 6e74 733d 2231 3735 362e 3438 2c2d oints=\"1756.48,-\n+000038f0: 3936 2e31 3720 3137 3636 2e35 312c 2d39 96.17 1766.51,-9\n+00003900: 322e 3737 2031 3735 362e 3535 2c2d 3839 2.77 1756.55,-89\n+00003910: 2e31 3720 3137 3536 2e34 382c 2d39 362e .17 1756.48,-96.\n+00003920: 3137 222f 3e0a 3c2f 673e 0a3c 212d 2d20 17\"/>.</g>.<!-- \n+00003930: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00003940: 6373 5f6c 696e 6561 7261 6c67 6562 7261 cs_linearalgebra\n+00003950: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->.<g id=\"node\n+00003960: 3322 2063 6c61 7373 3d22 6e6f 6465 223e 3\" class=\"node\">\n+00003970: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00003980: 7263 5f67 726f 6d61 6373 5f6c 696e 6561 rc_gromacs_linea\n+00003990: 7261 6c67 6562 7261 3c2f 7469 746c 653e ralgebra\n+000039a0: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..linearalge\n+00003a60: 6272 613c 2f74 6578 743e 0a3c 2f67 3e0a bra..\n+00003a70: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n+00003c10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00003c20: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00003c30: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00003c40: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00003c50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+00003d50: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+00003dc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00003dd0: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00003de0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00003df0: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes</tit\n+00003e00: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00003e10: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00003e20: 6662 6662 6622 2064 3d22 4d31 3232 302e fbfbf\" d=\"M1220.\n+00003e30: 3537 2c2d 3132 3831 2e37 3143 3132 3530 57,-1281.71C1250\n+00003e40: 2e38 312c 2d31 3237 362e 3332 2031 3239 .81,-1276.32 129\n+00003e50: 352e 3039 2c2d 3132 3634 2e32 2031 3332 5.09,-1264.2 132\n+00003e60: 332e 3536 2c2d 3132 3337 2e34 2031 3337 3.56,-1237.4 137\n+00003e70: 372e 3234 2c2d 3131 3836 2e38 3720 3133 7.24,-1186.87 13\n+00003e80: 3431 2e32 342c 2d31 3134 312e 3332 2031 41.24,-1141.32 1\n+00003e90: 3338 382e 3536 2c2d 3130 3834 2e37 3920 388.56,-1084.79 \n+00003ea0: 3134 3030 2e31 322c 2d31 3037 302e 3938 1400.12,-1070.98\n+00003eb0: 2031 3431 362e 3632 2c2d 3130 3539 2e36 1416.62,-1059.6\n+00003ec0: 3620 3134 3331 2e31 312c 2d31 3035 312e 6 1431.11,-1051.\n+00003ed0: 3434 222f 3e0a 3c70 6f6c 7967 6f6e 2066 44\"/>.<polygon f\n+00003ee0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+00003ef0: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n+00003f00: 6f69 6e74 733d 2231 3433 332e 3134 2c2d oints=\"1433.14,-\n+00003f10: 3130 3534 2e33 3320 3134 3430 2e32 372c 1054.33 1440.27,\n+00003f20: 2d31 3034 362e 3439 2031 3432 392e 3831 -1046.49 1429.81\n+00003f30: 2c2d 3130 3438 2e31 3720 3134 3333 2e31 ,-1048.17 1433.1\n+00003f40: 342c 2d31 3035 342e 3333 222f 3e0a 3c2f 4,-1054.33\"/>.</\n+00003f50: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00003f60: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+00003f70: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+00003f80: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n+00003f90: 7465 645f 666f 7263 6573 202d 2d3e 0a3c ted_forces -->.<\n+00003fa0: 6720 6964 3d22 6564 6765 3234 2220 636c g id=\"edge24\" cl\n+00003fb0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00003fc0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00003fd0: 6f6d 6163 735f 676d 7861 6e61 2623 3435 omacs_gmxana-\n+00003fe0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00003ff0: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+00004000: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c70 orces......mo\n+000042d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000042e0: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+000042f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004300: 6373 5f66 6674 3c2f 7469 746c 653e 0a3c cs_fft.<\n+00004310: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00004320: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+00004330: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+00004340: 3d22 352c 3222 2064 3d22 4d31 3138 312e =\"5,2\" d=\"M1181.\n+00004350: 3333 2c2d 3132 3733 2e35 3443 3131 3631 33,-1273.54C1161\n+00004360: 2e30 382c 2d31 3233 332e 3137 2031 3039 .08,-1233.17 109\n+00004370: 362e 3032 2c2d 3131 3030 2e37 3420 3130 6.02,-1100.74 10\n+00004380: 3535 2e35 362c 2d39 3835 2e39 3220 3130 55.56,-985.92 10\n+00004390: 3439 2e33 392c 2d39 3638 2e34 3120 3130 49.39,-968.41 10\n+000043a0: 3433 2e38 322c 2d39 3438 2e31 3120 3130 43.82,-948.11 10\n+000043b0: 3339 2e39 372c 2d39 3333 222f 3e0a 3c70 39.97,-933\"/>...\n+00004430: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+000049a0: 3c67 2069 643d 2265 6467 6531 3922 2063 .module_src_g\n+000049d0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+000049e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000049f0: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n+00004a00: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics..<\n+00004ac0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00004ad0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00004ae0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00004af0: 3130 3037 2e34 362c 2d31 3138 332e 3931 1007.46,-1183.91\n+00004b00: 2031 3031 312e 3337 2c2d 3131 3734 2e30 1011.37,-1174.0\n+00004b10: 3620 3130 3032 2e31 372c 2d31 3137 392e 6 1002.17,-1179.\n+00004b20: 3332 2031 3030 372e 3436 2c2d 3131 3833 32 1007.46,-1183\n+00004b30: 2e39 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d .91\"/>...\n+00004b80: 3c67 2069 643d 2265 6467 6532 3522 2063 .module_src_g\n+00004bb0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00004bc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00004bd0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib...\n+00004d80: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n+00004df0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00004e00: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+00004e10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004e20: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n+00004e30: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00004e40: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00004e50: 6662 6622 2064 3d22 4d31 3232 322e 3233 fbf\" d=\"M1222.23\n+00004e60: 2c2d 3132 3834 2e31 3343 3133 3833 2e37 ,-1284.13C1383.7\n+00004e70: 362c 2d31 3237 352e 3836 2032 3035 372e 6,-1275.86 2057.\n+00004e80: 3435 2c2d 3132 3337 2e37 3520 3231 3234 45,-1237.75 2124\n+00004e90: 2e35 362c 2d31 3137 342e 3533 2032 3135 .56,-1174.53 215\n+00004ea0: 362e 3037 2c2d 3131 3434 2e38 3520 3232 6.07,-1144.85 22\n+00004eb0: 3632 2e35 362c 2d34 3530 2e39 3420 3232 62.56,-450.94 22\n+00004ec0: 3632 2e35 362c 2d34 3037 2e36 3620 3232 62.56,-407.66 22\n+00004ed0: 3632 2e35 362c 2d34 3037 2e36 3620 3232 62.56,-407.66 22\n+00004ee0: 3632 2e35 362c 2d34 3037 2e36 3620 3232 62.56,-407.66 22\n+00004ef0: 3632 2e35 362c 2d32 3137 2e30 3520 3232 62.56,-217.05 22\n+00004f00: 3632 2e35 362c 2d31 3635 2e39 3120 3232 62.56,-165.91 22\n+00004f10: 3232 2e32 342c 2d31 3632 2e36 3220 3231 22.24,-162.62 21\n+00004f20: 3735 2e35 362c 2d31 3431 2e37 3420 3231 75.56,-141.74 21\n+00004f30: 3136 2e32 322c 2d31 3135 2e31 3920 3139 16.22,-115.19 19\n+00004f40: 3234 2e39 2c2d 3130 302e 3832 2031 3833 24.9,-100.82 183\n+00004f50: 392e 3931 2c2d 3935 2e36 3122 2f3e 0a3c 9.91,-95.61\"/>.<\n+00004f60: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00004f70: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00004f80: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00004f90: 3138 3430 2e30 342c 2d39 322e 3131 2031 1840.04,-92.11 1\n+00004fa0: 3832 392e 3835 2c2d 3935 2031 3833 392e 829.85,-95 1839.\n+00004fb0: 3632 2c2d 3939 2e30 3920 3138 3430 2e30 62,-99.09 1840.0\n+00004fc0: 342c 2d39 322e 3131 222f 3e0a 3c2f 673e 4,-92.11\"/>.</g>\n+00004fd0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00004fe0: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n+00004ff0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00005000: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00005010: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n+00005020: 6531 3822 2063 6c61 7373 3d22 6564 6765 e18\" class=\"edge\n+00005030: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00005040: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00005050: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n+00005060: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00005070: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......modul\n+00005230: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00005240: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n+00005250: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00005260: 7472 616a 6563 746f 7279 3c2f 7469 746c trajectory</titl\n+00005270: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00005280: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00005290: 6266 6266 2220 643d 224d 3131 3532 2e30 bfbf\" d=\"M1152.0\n+000052a0: 322c 2d31 3238 352e 3838 4331 3031 362e 2,-1285.88C1016.\n+000052b0: 3634 2c2d 3132 3835 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6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n+000054a0: 732e 7868 746d 6c22 2074 6172 6765 743d s.xhtml\" target=\n+000054b0: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n+000054c0: 6c65 3d22 636f 7272 656c 6174 696f 6e66 le=\"correlationf\n+000054d0: 756e 6374 696f 6e73 223e 0a3c 656c 6c69 unctions\">..correlationfun\n+000055a0: 6374 696f 6e73 3c2f 7465 7874 3e0a 3c2f ctions.....\n+00005610: 3c67 2069 643d 2265 6467 6531 3722 2063 .module_src_g\n+00005640: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00005650: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00005660: 5f67 726f 6d61 6373 5f63 6f72 7265 6c61 _gromacs_correla\n+00005670: 7469 6f6e 6675 6e63 7469 6f6e 733c 2f74 tionfunctions......module_src_grom\n+00005800: 6163 735f 676d 7861 6e61 2623 3435 3b26 acs_gmxana-&\n+00005810: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00005820: 6f6d 6163 735f 7261 6e64 6f6d 3c2f 7469 omacs_random......module\n+00005a00: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+00005a10: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n+00005a20: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+00005a30: 5f6e 6f64 6534 3822 3e3c 6120 786c 696e _node48\"><a xlin\n+00005a40: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n+00005a50: 6f64 756c 655f 5f61 7768 2e78 6874 6d6c odule__awh.xhtml\n+00005a60: 2220 7461 7267 6574 3d22 5f74 6f70 2220 \" target=\"_top\" \n+00005a70: 786c 696e 6b3a 7469 746c 653d 2261 7768 xlink:title=\"awh\n+00005a80: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+00005a90: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00005aa0: 626c 6163 6b22 2063 783d 2235 3034 2e35 black\" cx=\"504.5\n+00005ab0: 3622 2063 793d 222d 3539 352e 3237 2220 6\" cy=\"-595.27\" \n+00005ac0: 7278 3d22 3237 2220 7279 3d22 3133 2e33 rx=\"27\" ry=\"13.3\n+00005ad0: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.<text text-\n+00005ae0: 616e 6368 6f72 3d22 6d69 6464 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odule_src_gromac\n+00005bd0: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00005be0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005bf0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00005c00: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n+00005c10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00005c20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00005c30: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00005c40: 6179 3d22 352c 3222 2064 3d22 4d31 3135 ay=\"5,2\" d=\"M115\n+00005c50: 322e 3639 2c2d 3132 3834 2e31 3643 3130 2.69,-1284.16C10\n+00005c60: 3533 2e33 392c 2d31 3237 392e 3133 2037 53.39,-1279.13 7\n+00005c70: 3730 2e35 332c 2d31 3236 322e 3839 2036 70.53,-1262.89 6\n+00005c80: 3831 2e35 362c 2d31 3233 372e 3420 3630 81.56,-1237.4 60\n+00005c90: 392e 3437 2c2d 3132 3136 2e37 3520 3533 9.47,-1216.75 53\n+00005ca0: 302e 3536 2c2d 3132 3337 2e30 3920 3533 0.56,-1237.09 53\n+00005cb0: 302e 3536 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5f67 726f 6d61 6373 dule_src_gromacs\n+00005f20: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+00005f30: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n+00005f40: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00005f50: 653d 2262 6c61 636b 2220 6378 3d22 3133 e=\"black\" cx=\"13\n+00005f60: 3633 2e35 3622 2063 793d 222d 3738 332e 63.56\" cy=\"-783.\n+00005f70: 3838 2220 7278 3d22 3339 2e37 2220 7279 88\" rx=\"39.7\" ry\n+00005f80: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00005f90: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00005fa0: 6464 6c65 2220 783d 2231 3336 332e 3536 ddle\" x=\"1363.56\n+00005fb0: 2220 793d 222d 3738 312e 3338 2220 666f \" y=\"-781.38\" fo\n+00005fc0: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00005fd0: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00005fe0: 3130 2e30 3022 3e67 7075 5f75 7469 6c73 10.00\">gpu_utils\n+00005ff0: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d </text>.</g>.<!-\n+00006000: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00006010: 6d61 6373 5f68 6172 6477 6172 6526 2334 macs_hardware\n+00006020: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00006030: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+00006040: 6c73 202d 2d3e 0a3c 6720 6964 3d22 6564 ls -->.<g id=\"ed\n+00006050: 6765 3239 2220 636c 6173 733d 2265 6467 ge29\" class=\"edg\n+00006060: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00006070: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+00006080: 7264 7761 7265 2623 3435 3b26 6774 3b6d rdware->m\n+00006090: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000060a0: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n+000060b0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000060c0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+000060d0: 6662 6662 6622 2064 3d22 4d31 3235 382e fbfbf\" d=\"M1258.\n+000060e0: 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226e 6f64 6536 -->.<g id=\"node6\n+000061d0: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n+000061e0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+000061f0: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n+00006200: 746f 7279 616e 616c 7973 6973 3c2f 7469 toryanalysis</ti\n+00006210: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n+00006220: 6465 3622 3e3c 6120 786c 696e 6b3a 6872 de6\"><a xlink:hr\n+00006230: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+00006240: 655f 5f74 7261 6a65 6374 6f72 7961 6e61 e__trajectoryana\n+00006250: 6c79 7369 732e 7868 746d 6c22 2074 6172 lysis.xhtml\" tar\n+00006260: 6765 743d 225f 746f 7022 2078 6c69 6e6b get=\"_top\" xlink\n+00006270: 3a74 6974 6c65 3d22 7472 616a 6563 746f :title=\"trajecto\n+00006280: 7279 616e 616c 7973 6973 223e 0a3c 656c ryanalysis\">.<el\n+00006290: 6c69 7073 6520 6669 6c6c 3d22 2366 6663 lipse fill=\"#ffc\n+000062a0: 6363 6322 2073 7472 6f6b 653d 2262 6c61 ccc\" 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756c .</g>.<!-- modul\n+00007760: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+00007770: 6d6d 616e 646c 696e 6526 2334 353b 2667 mmandline-&g\n+00007780: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00007790: 6d61 6373 5f6f 6e6c 696e 6568 656c 7020 macs_onlinehelp \n+000077a0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6533 -->.<g id=\"edge3\n+000077b0: 3822 2063 6c61 7373 3d22 6564 6765 223e 8\" class=\"edge\">\n+000077c0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+000077d0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+000077e0: 6e64 6c69 6e65 2623 3435 3b26 6774 3b6d ndline->m\n+000077f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00007800: 735f 6f6e 6c69 6e65 6865 6c70 3c2f 7469 s_onlinehelp</ti\n+00007810: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00007820: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00007830: 3238 3266 6363 2220 643d 224d 3136 3739 282fcc\" d=\"M1679\n+00007840: 2e30 382c 2d31 3135 342e 3339 4331 3734 .08,-1154.39C174\n+00007850: 372e 3435 2c2d 3131 3435 2e37 3320 3138 7.45,-1145.73 18\n+00007860: 3830 2e36 362c 2d31 3132 382e 3439 2031 80.66,-1128.49 1\n+00007870: 3939 332e 3536 2c2d 3131 3131 2e36 3620 993.56,-1111.66 \n+00007880: 3230 3033 2e31 382c 2d31 3131 302e 3233 2003.18,-1110.23\n+00007890: 2032 3031 332e 3437 2c2d 3131 3038 2e36 2013.47,-1108.6\n+000078a0: 2032 3032 332e 3237 2c2d 3131 3037 2e30 2023.27,-1107.0\n+000078b0: 3222 2f3e 0a3c 706f 6c79 676f 6e20 6669 2\"/>.<polygon fi\n+000078c0: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+000078d0: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+000078e0: 696e 7473 3d22 3230 3233 2e39 352c 2d31 ints=\"2023.95,-1\n+000078f0: 3131 302e 3435 2032 3033 332e 3235 2c2d 110.45 2033.25,-\n+00007900: 3131 3035 2e33 3820 3230 3232 2e38 322c 1105.38 2022.82,\n+00007910: 2d31 3130 332e 3534 2032 3032 332e 3935 -1103.54 2023.95\n+00007920: 2c2d 3131 3130 2e34 3522 2f3e 0a3c 2f67 ,-1110.45\"/>.</g\n+00007930: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00007940: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n+00007950: 7320 2d2d 3e0a 3c67 2069 643d 226e 6f64 s -->.<g id=\"nod\n+00007960: 6531 3522 2063 6c61 7373 3d22 6e6f 6465 e15\" class=\"node\n+00007970: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00007980: 5f73 7263 5f67 726f 6d61 6373 5f6f 7074 _src_gromacs_opt\n+00007990: 696f 6e73 3c2f 7469 746c 653e 0a3c 6720 ions..\n+00007a00: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .options......module_src_gro\n+00007b50: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00007b60: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00007b70: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+00007b80: 6f6e 733c 2f74 6974 6c65 3e0a 3c70 6174 ons......module_src_grom\n+00007d60: 6163 735f 636f 6d6d 616e 646c 696e 6526 acs_commandline&\n+00007d70: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00007d80: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00007d90: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......<\n+00007f10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00007f20: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00007f30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00007f40: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+00007f50: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d...<\n+00008050: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_grom\n+000080d0: 6163 735f 6d64 7479 7065 7326 2334 353b acs_mdtypes-\n+000080e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000080f0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00008100: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n+00008280: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00008290: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+000082a0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000082b0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+000082c0: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec......modul\n+000084a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000084b0: 7479 7065 7326 2334 353b 2667 743b 6d6f types->mo\n+000084c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000084d0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+000084e0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000084f0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00008500: 2220 643d 224d 3134 3234 2e39 2c2d 3130 \" d=\"M1424.9,-10\n+00008510: 3332 2e37 3643 3133 3530 2e38 362c 2d31 32.76C1350.86,-1\n+00008520: 3032 382e 3831 2031 3139 302e 3437 2c2d 028.81 1190.47,-\n+00008530: 3130 3136 2e35 3820 3131 3436 2e35 362c 1016.58 1146.56,\n+00008540: 2d39 3835 2e39 3220 3131 3039 2e31 322c -985.92 1109.12,\n+00008550: 2d39 3539 2e37 3820 3131 3330 2e33 342c -959.78 1130.34,\n+00008560: 2d39 3236 2e39 2031 3039 362e 3536 2c2d -926.9 1096.56,-\n+00008570: 3839 362e 3138 2031 3036 372e 3132 2c2d 896.18 1067.12,-\n+00008580: 3836 392e 3420 3130 3336 2e33 322c 2d38 869.4 1036.32,-8\n+00008590: 3933 2e35 3120 3130 3134 2e35 362c 2d38 93.51 1014.56,-8\n+000085a0: 3630 2e31 3820 3939 352e 3138 2c2d 3833 60.18 995.18,-83\n+000085b0: 302e 3531 2031 3033 302e 3639 2c2d 3732 0.51 1030.69,-72\n+000085c0: 352e 3533 2031 3035 312e 372c 2d36 3830 5.53 1051.7,-680\n+000085d0: 2e32 3222 2f3e 0a3c 706f 6c79 676f 6e20 .22\"/>...\n+00008650: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+000086c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000086d0: 7970 6573 2623 3435 3b26 6774 3b6d 6f64 ypes->mod\n+000086e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000086f0: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+00008700: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00008710: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+00008720: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00008730: 6179 3d22 352c 3222 2064 3d22 4d31 3432 ay=\"5,2\" d=\"M142\n+00008740: 362e 3735 2c2d 3130 3430 2e32 3243 3133 6.75,-1040.22C13\n+00008750: 3137 2e34 352c 2d31 3035 312e 3338 2039 17.45,-1051.38 9\n+00008760: 3839 2e35 372c 2d31 3038 332e 3536 2038 89.57,-1083.56 8\n+00008770: 3739 2e31 392c 2d31 3039 332e 3935 222f 79.19,-1093.95\"/\n+00008780: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.....mo\n+00008870: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008880: 5f6d 6474 7970 6573 2623 3435 3b26 6774 _mdtypes->\n+00008890: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000088a0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+000088b0: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n+000088c0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000088d0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+000088e0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+000088f0: 6179 3d22 352c 3222 2064 3d22 4d31 3432 ay=\"5,2\" d=\"M142\n+00008900: 342e 382c 2d31 3033 332e 3134 4331 3333 4.8,-1033.14C133\n+00008910: 322e 322c 2d31 3032 392e 3534 2031 3039 2.2,-1029.54 109\n+00008920: 372e 3037 2c2d 3130 3137 2e31 3820 3130 7.07,-1017.18 10\n+00008930: 3236 2e35 362c 2d39 3835 2e39 3220 3937 26.56,-985.92 97\n+00008940: 312e 3336 2c2d 3936 312e 3435 2039 3732 1.36,-961.45 972\n+00008950: 2e30 342c 2d39 3333 2e34 3820 3932 342e .04,-933.48 924.\n+00008960: 3536 2c2d 3839 362e 3138 2037 3737 2e34 56,-896.18 777.4\n+00008970: 332c 2d37 3830 2e36 3120 3538 392e 3439 3,-780.61 589.49\n+00008980: 2c2d 3635 362e 3936 2035 3236 2e32 322c ,-656.96 526.22,\n+00008990: 2d36 3132 2e39 3722 2f3e 0a3c 706f 6c79 -612.97\"/>....\n+00008a50: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00008a60: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00008a70: 6564 5f66 6f72 6365 733c 2f74 6974 6c65 ed_forces</title\n+00008a80: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00008a90: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00008aa0: 3d22 626c 6163 6b22 2063 783d 2237 3236 =\"black\" cx=\"726\n+00008ab0: 2e35 3622 2063 793d 222d 3430 362e 3636 .56\" cy=\"-406.66\n+00008ac0: 2220 7278 3d22 3536 2e36 3422 2072 793d \" rx=\"56.64\" ry=\n+00008ad0: 2231 332e 3337 222f 3e0a 3c74 6578 7420 \"13.37\"/>.<text \n+00008ae0: 7465 7874 2d61 6e63 686f 723d 226d 6964 text-anchor=\"mid\n+00008af0: 646c 6522 2078 3d22 3732 362e 3536 2220 dle\" x=\"726.56\" \n+00008b00: 793d 222d 3430 342e 3136 2220 666f 6e74 y=\"-404.16\" font\n+00008b10: 2d66 616d 696c 793d 2246 7265 6553 616e -family=\"FreeSan\n+00008b20: 7322 2066 6f6e 742d 7369 7a65 3d22 3130 s\" font-size=\"10\n+00008b30: 2e30 3022 3e61 7070 6c69 6564 5f66 6f72 .00\">applied_for\n+00008b40: 6365 733c 2f74 6578 743e 0a3c 2f67 3e0a ces</text>.</g>.\n+00008b50: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00008b60: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+00008b70: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+00008b80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00008b90: 735f 6861 7264 7761 7265 202d 2d3e 0a3c s_hardware -->.<\n+00008ba0: 6720 6964 3d22 6564 6765 3535 2220 636c g id=\"edge55\" cl\n+00008bb0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00008bc0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00008bd0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00008be0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00008bf0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00008c00: 6861 7264 7761 7265 3c2f 7469 746c 653e hardware\n+00008c10: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mod\n+00008de0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00008df0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+00008e00: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00008e10: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00008e20: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline...<\n+00008f80: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00009280: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009290: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+000092a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000092b0: 7263 5f67 726f 6d61 6373 5f6f 7074 696f rc_gromacs_optio\n+000092c0: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns.....\n+00009450: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00009460: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00009470: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+00009480: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00009490: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald</titl\n+000094a0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000094b0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+000094c0: 3266 6363 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969.24\"/>.<polyg\n+000095b0: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+000095c0: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+000095d0: 6322 2070 6f69 6e74 733d 2231 3336 362e c\" points=\"1366.\n+000095e0: 362c 2d39 3732 2e37 3320 3133 3736 2e38 6,-972.73 1376.8\n+000095f0: 342c 2d39 3730 2e30 3120 3133 3637 2e31 4,-970.01 1367.1\n+00009600: 342c 2d39 3635 2e37 3520 3133 3636 2e36 4,-965.75 1366.6\n+00009610: 2c2d 3937 322e 3733 222f 3e0a 3c2f 673e ,-972.73\"/>.</g>\n+00009620: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00009630: 5f67 726f 6d61 6373 5f63 6f6d 7061 7420 _gromacs_compat \n+00009640: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6532 -->.<g id=\"node2\n+00009650: 3222 2063 6c61 7373 3d22 6e6f 6465 223e 2\" class=\"node\">\n+00009660: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00009670: 7263 5f67 726f 6d61 6373 5f63 6f6d 7061 rc_gromacs_compa\n+00009680: 743c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 t.\n+000096e0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .comp\n+00009740: 6174 3c2f 7465 7874 3e0a 3c2f 673e 0a3c at..<\n+00009750: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00009760: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00009770: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00009780: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009790: 5f63 6f6d 7061 7420 2d2d 3e0a 3c67 2069 _compat -->..\n+000097c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000097d0: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+000097e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000097f0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00009800: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat......<\n+00009970: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00009980: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00009990: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+000099a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000099b0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+000099c0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+00009c60: 3c67 2069 643d 2265 6467 6536 3122 2063 .module_src_g\n+00009c90: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00009ca0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00009cb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009cc0: 5f6d 6473 7061 6e3c 2f74 6974 6c65 3e0a _mdspan.\n+00009cd0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....m\n+00009e60: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00009e70: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+00009e80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00009e90: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+00009ea0: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec.\n+00009f80: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+00009ff0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+0000a2a0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+0000a2b0: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+0000a2c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000a2d0: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n+0000a2e0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000a2f0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0000a300: 6266 6266 6266 2220 643d 224d 3735 342e bfbfbf\" d=\"M754.\n+0000a310: 3933 2c2d 3339 342e 3837 4337 3732 2e33 93,-394.87C772.3\n+0000a320: 372c 2d33 3836 2e38 3920 3739 332e 3933 7,-386.89 793.93\n+0000a330: 2c2d 3337 342e 3433 2038 3037 2e35 362c ,-374.43 807.56,\n+0000a340: 2d33 3537 2e32 3220 3832 352e 3737 2c2d -357.22 825.77,-\n+0000a350: 3333 342e 3234 2038 3230 2e32 382c 2d33 334.24 820.28,-3\n+0000a360: 3232 2e37 3520 3832 372e 3536 2c2d 3239 22.75 827.56,-29\n+0000a370: 342e 3335 2038 3434 2e37 332c 2d32 3237 4.35 844.73,-227\n+0000a380: 2e33 3920 3830 352e 3332 2c2d 3138 372e .39 805.32,-187.\n+0000a390: 3031 2038 3537 2e35 362c 2d31 3431 2e37 01 857.56,-141.7\n+0000a3a0: 3420 3839 312e 3939 2c2d 3131 312e 3920 4 891.99,-111.9 \n+0000a3b0: 3135 3739 2e33 322c 2d39 372e 3331 2031 1579.32,-97.31 1\n+0000a3c0: 3735 362e 3935 2c2d 3934 2e30 3322 2f3e 756.95,-94.03\"/>\n+0000a3d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+0000a3e0: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+0000a3f0: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+0000a400: 3d22 3137 3537 2e30 322c 2d39 372e 3533 =\"1757.02,-97.53\n+0000a410: 2031 3736 362e 3935 2c2d 3933 2e38 3520 1766.95,-93.85 \n+0000a420: 3137 3536 2e38 392c 2d39 302e 3533 2031 1756.89,-90.53 1\n+0000a430: 3735 372e 3032 2c2d 3937 2e35 3322 2f3e 757.02,-97.53\"/>\n+0000a440: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000a450: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000a460: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0000a470: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000a480: 6772 6f6d 6163 735f 6669 6c65 696f 202d gromacs_fileio -\n+0000a490: 2d3e 0a3c 6720 6964 3d22 6564 6765 3438 ->.<g id=\"edge48\n+0000a4a0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0000a4b0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0000a4c0: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n+0000a4d0: 645f 666f 7263 6573 2623 3435 3b26 6774 d_forces->\n+0000a4e0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000a4f0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+0000a500: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000a510: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0000a520: 6266 6266 2220 643d 224d 3732 352e 3537 bfbf\" d=\"M725.57\n+0000a530: 2c2d 3432 302e 3232 4337 3231 2e32 332c ,-420.22C721.23,\n+0000a540: 2d34 3735 2e32 3720 3730 342e 3132 2c2d -475.27 704.12,-\n+0000a550: 3639 322e 3939 2037 3033 2e35 362c 2d37 692.99 703.56,-7\n+0000a560: 3037 2e35 3720 3730 302e 3936 2c2d 3737 07.57 700.96,-77\n+0000a570: 352e 3335 2036 3933 2e31 362c 2d37 3933 5.35 693.16,-793\n+0000a580: 2e31 3620 3730 332e 3536 2c2d 3836 302e .16 703.56,-860.\n+0000a590: 3138 2037 3137 2e30 352c 2d39 3437 2e31 18 717.05,-947.1\n+0000a5a0: 3120 3730 392e 3332 2c2d 3937 392e 3534 1 709.32,-979.54\n+0000a5b0: 2037 3633 2e35 362c 2d31 3034 382e 3739 763.56,-1048.79\n+0000a5c0: 2037 3736 2e32 352c 2d31 3036 342e 3939 776.25,-1064.99\n+0000a5d0: 2037 3935 2e39 382c 2d31 3037 372e 3039 795.98,-1077.09\n+0000a5e0: 2038 3132 2e35 342c 2d31 3038 352e 3135 812.54,-1085.15\n+0000a5f0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0000a600: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+0000a610: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+0000a620: 6e74 733d 2238 3131 2e33 312c 2d31 3038 nts=\"811.31,-108\n+0000a630: 382e 3433 2038 3231 2e38 362c 2d31 3038 8.43 821.86,-108\n+0000a640: 392e 3432 2038 3134 2e32 332c 2d31 3038 9.42 814.23,-108\n+0000a650: 322e 3037 2038 3131 2e33 312c 2d31 3038 2.07 811.31,-108\n+0000a660: 382e 3433 222f 3e0a 3c2f 673e 0a3c 212d 8.43\"/>.</g>.<!-\n+0000a670: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000a680: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+0000a690: 7920 2d2d 3e0a 3c67 2069 643d 226e 6f64 y -->.<g id=\"nod\n+0000a6a0: 6533 3622 2063 6c61 7373 3d22 6e6f 6465 e36\" class=\"node\n+0000a6b0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0000a6c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+0000a6d0: 756e 7574 696c 6974 793c 2f74 6974 6c65 unutility</title\n+0000a6e0: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6533 >.<g id=\"a_node3\n+0000a6f0: 3622 3e3c 6120 786c 696e 6b3a 6872 6566 6\"><a xlink:href\n+0000a700: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+0000a710: 5f6d 6472 756e 7574 696c 6974 792e 7868 _mdrunutility.xh\n+0000a720: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n+0000a730: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n+0000a740: 6d64 7275 6e75 7469 6c69 7479 223e 0a3c mdrunutility\">.<\n+0000a750: 656c 6c69 7073 6520 6669 6c6c 3d22 2365 ellipse fill=\"#e\n+0000a760: 3563 6366 6622 2073 7472 6f6b 653d 2262 5ccff\" stroke=\"b\n+0000a770: 6c61 636b 2220 6378 3d22 3135 3536 2e35 lack\" cx=\"1556.5\n+0000a780: 3622 2063 793d 222d 3533 322e 3422 2072 6\" cy=\"-532.4\" r\n+0000a790: 783d 2234 372e 3235 2220 7279 3d22 3133 x=\"47.25\" ry=\"13\n+0000a7a0: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n+0000a7b0: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n+0000a7c0: 2220 783d 2231 3535 362e 3536 2220 793d \" x=\"1556.56\" y=\n+0000a7d0: 222d 3532 392e 3922 2066 6f6e 742d 6661 \"-529.9\" font-fa\n+0000a7e0: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n+0000a7f0: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n+0000a800: 223e 6d64 7275 6e75 7469 6c69 7479 3c2f \">mdrunutility</\n+0000a810: 7465 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a text>.</a>.</g>.\n+0000a820: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0000a830: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+0000a840: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+0000a850: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000a860: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000a870: 6974 7920 2d2d 3e0a 3c67 2069 643d 2265 ity -->.<g id=\"e\n+0000a880: 6467 6535 3322 2063 6c61 7373 3d22 6564 dge53\" class=\"ed\n+0000a890: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000a8a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000a8b0: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000a8c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000a8d0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+0000a8e0: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility...\n+0000aa10: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n+0000aa90: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+0000aaa0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+0000aab0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+0000aac0: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom...\n+0000abb0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_pro\n+0000ac10: 6772 616d 735f 6d64 7275 6e5f 7465 7374 grams_mdrun_test\n+0000ac20: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s..<\n+0000acb0: 656c 6c69 7073 6520 6669 6c6c 3d22 2365 ellipse fill=\"#e\n+0000acc0: 3563 6366 6622 2073 7472 6f6b 653d 2262 5ccff\" stroke=\"b\n+0000acd0: 6c61 636b 2220 6378 3d22 3835 2e35 3622 lack\" cx=\"85.56\"\n+0000ace0: 2063 793d 222d 3932 2e33 3122 2072 783d cy=\"-92.31\" rx=\n+0000acf0: 2238 352e 3632 2220 7279 3d22 3133 2e33 \"85.62\" ry=\"13.3\n+0000ad00: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.md\n+0000ad60: 7275 6e5f 696e 7465 6772 6174 696f 6e5f run_integration_\n+0000ad70: 7465 7374 733c 2f74 6578 743e 0a3c 2f61 tests.....<\n+0000ade0: 6720 6964 3d22 6564 6765 3630 2220 636c g id=\"edge60\" cl\n+0000adf0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000ae10: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+0000ae20: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0000ae30: 756c 655f 7372 635f 7072 6f67 7261 6d73 ule_src_programs\n+0000ae40: 5f6d 6472 756e 5f74 6573 7473 3c2f 7469 _mdrun_tests..<\n+0000af10: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0000af20: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0000af30: 706f 696e 7473 3d22 3939 2e36 362c 2d31 points=\"99.66,-1\n+0000af40: 3133 2e34 3220 3932 2e31 382c 2d31 3035 13.42 92.18,-105\n+0000af50: 2e39 3220 3933 2e33 352c 2d31 3136 2e34 .92 93.35,-116.4\n+0000af60: 3520 3939 2e36 362c 2d31 3133 2e34 3222 5 99.66,-113.42\"\n+0000af70: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....m\n+0000b1b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b1c0: 735f 656e 6572 6779 616e 616c 7973 6973 s_energyanalysis\n+0000b1d0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000b1e0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+0000b1f0: 6e61 3c2f 7469 746c 653e 0a3c 7061 7468 na..<\n+0000b280: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000b290: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+0000b2a0: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+0000b2b0: 3131 3535 2e38 342c 2d31 3237 342e 3835 1155.84,-1274.85\n+0000b2c0: 2031 3136 362e 3338 2c2d 3132 3735 2e39 1166.38,-1275.9\n+0000b2d0: 3220 3131 3538 2e38 312c 2d31 3236 382e 2 1158.81,-1268.\n+0000b2e0: 3531 2031 3135 352e 3834 2c2d 3132 3734 51 1155.84,-1274\n+0000b2f0: 2e38 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d .85\"/>....module_src_gro\n+0000b380: 6d61 6373 5f65 6e65 7267 7961 6e61 6c79 macs_energyanaly\n+0000b390: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+0000b3a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+0000b3b0: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline...\n+0000b4f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+0000b930: 7372 635f 6772 6f6d 6163 735f 616e 616c src_gromacs_anal\n+0000b940: 7973 6973 6461 7461 2623 3435 3b26 6774 ysisdata->\n+0000b950: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000b960: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+0000b970: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000b980: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0000b990: 6266 6266 2220 643d 224d 3734 322e 3132 bfbf\" d=\"M742.12\n+0000b9a0: 2c2d 3131 3438 2e39 3343 3736 322e 3636 ,-1148.93C762.66\n+0000b9b0: 2c2d 3131 3338 2e37 3720 3739 332e 3035 ,-1138.77 793.05\n+0000b9c0: 2c2d 3131 3233 2e37 3320 3831 352e 3031 ,-1123.73 815.01\n+0000b9d0: 2c2d 3131 3132 2e38 3622 2f3e 0a3c 706f ,-1112.86\"/>.<po\n+0000b9e0: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+0000b9f0: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+0000ba00: 6266 6266 2220 706f 696e 7473 3d22 3831 bfbf\" points=\"81\n+0000ba10: 362e 3734 2c2d 3131 3135 2e39 3120 3832 6.74,-1115.91 82\n+0000ba20: 342e 3135 2c2d 3131 3038 2e33 3320 3831 4.15,-1108.33 81\n+0000ba30: 332e 3634 2c2d 3131 3039 2e36 3320 3831 3.64,-1109.63 81\n+0000ba40: 362e 3734 2c2d 3131 3135 2e39 3122 2f3e 6.74,-1115.91\"/>\n+0000ba50: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000ba60: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+0000ba70: 736b 6173 7369 676e 6d65 6e74 202d 2d3e skassignment -->\n+0000ba80: 0a3c 6720 6964 3d22 6e6f 6465 3133 2220 .<g id=\"node13\" \n+0000ba90: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n+0000baa0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000bab0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+0000bac0: 676e 6d65 6e74 3c2f 7469 746c 653e 0a3c gnment.<\n+0000bad0: 6720 6964 3d22 615f 6e6f 6465 3133 223e g id=\"a_node13\">\n+0000bae0: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 .\n+0000bb40: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .taskassignm\n+0000bc00: 656e 743c 2f74 6578 743e 0a3c 2f61 3e0a ent..\n+0000bc10: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....mod\n+0000bc90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000bca0: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n+0000bcb0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000bcc0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+0000bcd0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re......m\n+0000be30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000be40: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000be50: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000be60: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+0000be70: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes....\n+0000c020: 0a3c 6720 6964 3d22 6e6f 6465 3134 2220 ..module_src_\n+0000c050: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n+0000c060: 6c64 796e 616d 6963 733c 2f74 6974 6c65 ldynamics..essentialdy\n+0000c130: 6e61 6d69 6373 3c2f 7465 7874 3e0a 3c2f namics....m\n+0000c1c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000c1d0: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000c1e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000c1f0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+0000c200: 6e74 6961 6c64 796e 616d 6963 733c 2f74 ntialdynamics</t\n+0000c210: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000c220: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000c230: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0000c240: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0000c250: 643d 224d 3132 3230 2e34 312c 2d33 3334 d=\"M1220.41,-334\n+0000c260: 4331 3136 392e 3031 2c2d 3332 332e 3238 C1169.01,-323.28\n+0000c270: 2031 3038 322c 2d33 3035 2e31 3520 3130 1082,-305.15 10\n+0000c280: 3235 2e34 322c 2d32 3933 2e33 3522 2f3e 25.42,-293.35\"/>\n+0000c290: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+0000c2a0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+0000c2b0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+0000c2c0: 3d22 3130 3236 2e30 382c 2d32 3839 2e39 =\"1026.08,-289.9\n+0000c2d0: 3120 3130 3135 2e35 372c 2d32 3931 2e33 1 1015.57,-291.3\n+0000c2e0: 2031 3032 342e 3635 2c2d 3239 362e 3737 1024.65,-296.77\n+0000c2f0: 2031 3032 362e 3038 2c2d 3238 392e 3931 1026.08,-289.91\n+0000c300: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+0000c310: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000c320: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n+0000c330: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000c340: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n+0000c350: 645f 666f 7263 6573 202d 2d3e 0a3c 6720 d_forces -->.<g \n+0000c360: 6964 3d22 6564 6765 3639 2220 636c 6173 id=\"edge69\" clas\n+0000c370: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0000c380: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000c390: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n+0000c3a0: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n+0000c3b0: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+0000c3c0: 7374 6564 5f66 6f72 6365 733c 2f74 6974 sted_forces</tit\n+0000c3d0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000c3e0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0000c3f0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0000c400: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0000c410: 224d 3132 3032 2e35 2c2d 3334 312e 3438 \"M1202.5,-341.48\n+0000c420: 4331 3132 382e 312c 2d33 3338 2e33 3920 C1128.1,-338.39 \n+0000c430: 3939 382e 3234 2c2d 3332 382e 3132 2038 998.24,-328.12 8\n+0000c440: 3932 2e35 362c 2d32 3934 2e33 3520 3830 92.56,-294.35 80\n+0000c450: 302e 3737 2c2d 3236 352e 3032 2037 3033 0.77,-265.02 703\n+0000c460: 2e31 382c 2d32 3033 2e39 3620 3635 382e .18,-203.96 658.\n+0000c470: 312c 2d31 3733 2e38 222f 3e0a 3c70 6f6c 1,-173.8\"/>.<pol\n+0000c480: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+0000c490: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+0000c4a0: 6663 6322 2070 6f69 6e74 733d 2236 3539 fcc\" points=\"659\n+0000c4b0: 2e38 2c2d 3137 302e 3733 2036 3439 2e35 .8,-170.73 649.5\n+0000c4c0: 352c 2d31 3638 2e30 3320 3635 352e 3838 5,-168.03 655.88\n+0000c4d0: 2c2d 3137 362e 3533 2036 3539 2e38 2c2d ,-176.53 659.8,-\n+0000c4e0: 3137 302e 3733 222f 3e0a 3c2f 673e 0a3c 170.73\"/>.</g>.<\n+0000c4f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000c500: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000c510: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000c520: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000c530: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->.<g id\n+0000c540: 3d22 6564 6765 3637 2220 636c 6173 733d =\"edge67\" class=\n+0000c550: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0000c560: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000c570: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000c580: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000c590: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+0000c5a0: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d......m\n+0000c730: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000c740: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000c750: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000c760: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+0000c770: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils.....\n+0000c910: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000c920: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+0000c930: 7373 6967 6e6d 656e 7426 2334 353b 2667 ssignment-&g\n+0000c940: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000c950: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n+0000c960: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000c970: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0000c980: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0000c990: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0000c9a0: 224d 3132 3737 2e31 352c 2d33 3330 2e36 \"M1277.15,-330.6\n+0000c9b0: 3143 3132 3938 2e30 352c 2d33 3133 2e38 1C1298.05,-313.8\n+0000c9c0: 3120 3133 3338 2e33 322c 2d32 3833 2e37 1 1338.32,-283.7\n+0000c9d0: 3620 3133 3737 2e35 362c 2d32 3637 2e34 6 1377.56,-267.4\n+0000c9e0: 3820 3134 3339 2e34 342c 2d32 3431 2e38 8 1439.44,-241.8\n+0000c9f0: 3120 3135 3136 2e35 312c 2d32 3239 2e31 1 1516.51,-229.1\n+0000ca00: 3720 3135 3634 2e31 322c 2d32 3233 2e33 7 1564.12,-223.3\n+0000ca10: 3922 2f3e 0a3c 706f 6c79 676f 6e20 6669 9\"/>.<polygon fi\n+0000ca20: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+0000ca30: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+0000ca40: 696e 7473 3d22 3135 3634 2e35 382c 2d32 ints=\"1564.58,-2\n+0000ca50: 3236 2e38 3620 3135 3734 2e31 312c 2d32 26.86 1574.11,-2\n+0000ca60: 3232 2e32 3320 3135 3633 2e37 372c 2d32 22.23 1563.77,-2\n+0000ca70: 3139 2e39 3120 3135 3634 2e35 382c 2d32 19.91 1564.58,-2\n+0000ca80: 3236 2e38 3622 2f3e 0a3c 2f67 3e0a 3c21 26.86\"/>.</g>.<!\n+0000ca90: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0000caa0: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n+0000cab0: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n+0000cac0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000cad0: 6d64 6c69 6220 2d2d 3e0a 3c67 2069 643d mdlib -->.<g id=\n+0000cae0: 2265 6467 6537 3022 2063 6c61 7373 3d22 \"edge70\" class=\"\n+0000caf0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0000cb00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000cb10: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n+0000cb20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000cb30: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+0000cb40: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n+0000ccd0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+0000cce0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n+0000ccf0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000cd00: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n+0000cd10: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000cd20: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000cd30: 2362 6662 6662 6622 2064 3d22 4d31 3236 #bfbfbf\" d=\"M126\n+0000cd40: 342e 3237 2c2d 3333 302e 3243 3132 3639 4.27,-330.2C1269\n+0000cd50: 2e39 312c 2d32 3933 2e39 3420 3132 3931 .91,-293.94 1291\n+0000cd60: 2e35 352c 2d31 3838 2e38 2031 3335 372e .55,-188.8 1357.\n+0000cd70: 3536 2c2d 3134 312e 3734 2031 3432 302e 56,-141.74 1420.\n+0000cd80: 3934 2c2d 3936 2e35 3520 3136 3539 2e31 94,-96.55 1659.1\n+0000cd90: 382c 2d39 322e 3533 2031 3735 362e 3632 8,-92.53 1756.62\n+0000cda0: 2c2d 3932 2e38 3322 2f3e 0a3c 706f 6c79 ,-92.83\"/>.<poly\n+0000cdb0: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+0000cdc0: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+0000cdd0: 6266 2220 706f 696e 7473 3d22 3137 3536 bf\" points=\"1756\n+0000cde0: 2e36 382c 2d39 362e 3333 2031 3736 362e .68,-96.33 1766.\n+0000cdf0: 372c 2d39 322e 3838 2031 3735 362e 3732 7,-92.88 1756.72\n+0000ce00: 2c2d 3839 2e33 3320 3137 3536 2e36 382c ,-89.33 1756.68,\n+0000ce10: 2d39 362e 3333 222f 3e0a 3c2f 673e 0a3c -96.33\"/>.</g>.<\n+0000ce20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000ce30: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000ce40: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000ce50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000ce60: 5f6d 6472 756e 7574 696c 6974 7920 2d2d _mdrunutility --\n+0000ce70: 3e0a 3c67 2069 643d 2265 6467 6537 3422 >.<g id=\"edge74\"\n+0000ce80: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0000ce90: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000cea0: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n+0000ceb0: 6967 6e6d 656e 7426 2334 353b 2667 743b ignment->\n+0000cec0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ced0: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n+0000cee0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000cef0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000cf00: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0000cf10: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0000cf20: 2220 643d 224d 3133 3233 2e35 352c 2d33 \" d=\"M1323.55,-3\n+0000cf30: 3434 2e34 3443 3134 3130 2e35 362c 2d33 44.44C1410.56,-3\n+0000cf40: 3435 2e34 3120 3135 3633 2e36 392c 2d33 45.41 1563.69,-3\n+0000cf50: 3532 2e39 3620 3135 3938 2e35 362c 2d33 52.96 1598.56,-3\n+0000cf60: 3933 2e32 3220 3136 3238 2e31 342c 2d34 93.22 1628.14,-4\n+0000cf70: 3237 2e33 3720 3135 3935 2e32 362c 2d34 27.37 1595.26,-4\n+0000cf80: 3831 2e39 3120 3135 3733 2e32 2c2d 3531 81.91 1573.2,-51\n+0000cf90: 312e 3231 222f 3e0a 3c70 6f6c 7967 6f6e 1.21\"/>.<polygon\n+0000cfa0: 2066 696c 6c3d 2223 3238 3266 6363 2220 fill=\"#282fcc\" \n+0000cfb0: 7374 726f 6b65 3d22 2332 3832 6663 6322 stroke=\"#282fcc\"\n+0000cfc0: 2070 6f69 6e74 733d 2231 3537 302e 3434 points=\"1570.44\n+0000cfd0: 2c2d 3530 392e 3037 2031 3536 372e 3036 ,-509.07 1567.06\n+0000cfe0: 2c2d 3531 392e 3131 2031 3537 352e 3936 ,-519.11 1575.96\n+0000cff0: 2c2d 3531 332e 3337 2031 3537 302e 3434 ,-513.37 1570.44\n+0000d000: 2c2d 3530 392e 3037 222f 3e0a 3c2f 673e ,-509.07\"/>.</g>\n+0000d010: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0000d020: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n+0000d030: 616c 6479 6e61 6d69 6373 2623 3435 3b26 aldynamics-&\n+0000d040: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000d050: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0000d060: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n+0000d070: 6537 3722 2063 6c61 7373 3d22 6564 6765 e77\" class=\"edge\n+0000d080: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0000d090: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n+0000d0a0: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n+0000d0b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000d0c0: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+0000d0d0: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline...<\n+0000d260: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n+0000d2e0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+0000d2f0: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n+0000d300: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000d310: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0000d320: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n+0000d570: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n+0000d580: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n+0000d590: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000d5a0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000d5b0: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c...\n+0000d6e0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+0000d730: 3c67 2069 643d 2265 6467 6538 3122 2063 .module_src_g\n+0000d760: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+0000d770: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n+0000d780: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000d790: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib.....<\n+0000dad0: 6720 6964 3d22 6564 6765 3739 2220 636c g id=\"edge79\" cl\n+0000dae0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000db00: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n+0000db10: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n+0000db20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000db30: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio..\n+0000dc30: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gro\n+0000dd30: 6d61 6373 5f65 7373 656e 7469 616c 6479 macs_essentialdy\n+0000dd40: 6e61 6d69 6373 2623 3435 3b26 6774 3b6d namics->m\n+0000dd50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000dd60: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility......module_src_grom\n+0000def0: 6163 735f 696d 643c 2f74 6974 6c65 3e0a acs_imd.\n+0000df00: 3c67 2069 643d 2261 5f6e 6f64 6531 3622 .\n+0000dfb0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .imd\n+0000e010: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......module_src_gro\n+0000e0a0: 6d61 6373 5f69 6d64 2623 3435 3b26 6774 macs_imd->\n+0000e0b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000e0c0: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n+0000e0d0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n-0000e1b0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0000e1c0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-0000e1d0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-0000e1e0: 3136 3432 2e34 312c 2d38 3435 2e34 3420 1642.41,-845.44 \n-0000e1f0: 3136 3532 2e37 2c2d 3834 322e 3920 3136 1652.7,-842.9 16\n-0000e200: 3433 2e30 372c 2d38 3338 2e34 3720 3136 43.07,-838.47 16\n-0000e210: 3432 2e34 312c 2d38 3435 2e34 3422 2f3e 42.41,-845.44\"/>\n-0000e220: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n-0000e2a0: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-0000e2b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000e2c0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-0000e2d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n-0000e480: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-0000e490: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n-0000e4a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000e4b0: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib.....\n-0000e610: 3c67 2069 643d 2265 6467 6538 3022 2063 .module_src_g\n-0000e640: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-0000e650: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000e660: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n-0000e670: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n-0000e780: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n-0000e7f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000e800: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n-0000e810: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000e820: 6373 5f6e 626e 786d 3c2f 7469 746c 653e cs_nbnxm\n-0000e830: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...<\n-0000e930: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n-0000e980: 3c67 2069 643d 2265 6467 6538 3922 2063 .module_src_g\n-0000e9b0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-0000e9c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000e9d0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-0000e9e0: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n-0000e9f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000ea00: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000ea10: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000ea20: 6179 3d22 352c 3222 2064 3d22 4d31 3235 ay=\"5,2\" d=\"M125\n-0000ea30: 372e 3339 2c2d 3437 362e 3837 4331 3330 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c_gromacs_domdec\n-0000f0f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000f100: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-0000f110: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes.\n-0000f1b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n-0000f2a0: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n-0000f2b0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000f2c0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio......module_src_grom\n-0000f4b0: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n-0000f4c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000f4d0: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware....\n-0000f600: 0a3c 6720 6964 3d22 6564 6765 3937 2220 ..module_src_\n-0000f630: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-0000f640: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000f650: 5f67 726f 6d61 6373 5f6d 6473 7061 6e3c _gromacs_mdspan<\n-0000f660: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module\n+0000e330: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+0000e340: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000e350: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+0000e360: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes.....\n+0000e5a0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000e5b0: 7263 5f67 726f 6d61 6373 5f69 6d64 2623 rc_gromacs_imd&#\n+0000e5c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000e5d0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000e5e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+0000e900: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000e910: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n+0000e920: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e930: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+0000e940: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+0000ea20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000ea30: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+0000ea40: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000ea50: 6f6d 6163 735f 6669 6c65 696f 202d 2d3e omacs_fileio -->\n+0000ea60: 0a3c 6720 6964 3d22 6564 6765 3836 2220 ..module_src_\n+0000ea90: 6772 6f6d 6163 735f 696d 6426 2334 353b gromacs_imd-\n+0000eaa0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000eab0: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio.\n+0000ebc0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....\n+0000ec80: 3c67 2069 643d 2265 6467 6538 3922 2063 .module_src_g\n+0000ecb0: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+0000ecc0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000ecd0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+0000ece0: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......m\n+0000ee80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000ee90: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+0000eea0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000eeb0: 6373 5f72 6573 7472 6169 6e74 3c2f 7469 cs_restraint</ti\n+0000eec0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000eed0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0000eee0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+0000eef0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0000ef00: 3d22 4d31 3434 302e 3037 2c2d 3436 362e =\"M1440.07,-466.\n+0000ef10: 3736 4331 3338 302e 3539 2c2d 3436 312e 76C1380.59,-461.\n+0000ef20: 3438 2031 3234 392e 3931 2c2d 3434 302e 48 1249.91,-440.\n+0000ef30: 3520 3131 3932 2e35 362c 2d33 3537 2e32 5 1192.56,-357.2\n+0000ef40: 3220 3131 3831 2e39 332c 2d33 3431 2e37 2 1181.93,-341.7\n+0000ef50: 3920 3131 3738 2e34 352c 2d33 3230 2e36 9 1178.45,-320.6\n+0000ef60: 2031 3137 372e 3438 2c2d 3330 342e 3633 1177.48,-304.63\n+0000ef70: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0000ef80: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+0000ef90: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+0000efa0: 6e74 733d 2231 3138 302e 3937 2c2d 3330 nts=\"1180.97,-30\n+0000efb0: 342e 3432 2031 3137 372e 3134 2c2d 3239 4.42 1177.14,-29\n+0000efc0: 342e 3534 2031 3137 332e 3938 2c2d 3330 4.54 1173.98,-30\n+0000efd0: 342e 3635 2031 3138 302e 3937 2c2d 3330 4.65 1180.97,-30\n+0000efe0: 342e 3432 222f 3e0a 3c2f 673e 0a3c 212d 4.42\"/>.</g>.<!-\n+0000eff0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000f000: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+0000f010: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000f020: 6f6d 6163 735f 6861 7264 7761 7265 202d omacs_hardware -\n+0000f030: 2d3e 0a3c 6720 6964 3d22 6564 6765 3130 ->.<g id=\"edge10\n+0000f040: 3422 2063 6c61 7373 3d22 6564 6765 223e 4\" class=\"edge\">\n+0000f050: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000f060: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0000f070: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000f080: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n+0000f090: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware....<\n+0000f1b0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000f1c0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+0000f1d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000f1e0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+0000f1f0: 696e 6520 2d2d 3e0a 3c67 2069 643d 2265 ine -->..modu\n+0000f220: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000f230: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+0000f240: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000f250: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n+0000f260: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000f270: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0000f280: 3832 6663 6322 2064 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1633.28,-1137\n+0000f370: 2e31 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d .17\"/>.</g>.<!--\n+0000f380: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0000f390: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+0000f3a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000f3b0: 6d61 6373 5f6d 6474 7970 6573 202d 2d3e macs_mdtypes -->\n+0000f3c0: 0a3c 6720 6964 3d22 6564 6765 3939 2220 .<g id=\"edge99\" \n+0000f3d0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000f3e0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000f3f0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+0000f400: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000f410: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0000f420: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gr\n+0000f610: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+0000f620: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000f630: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+0000f640: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c70 orces....<\n+0000f720: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000f730: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+0000f740: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000f750: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+0000f760: 676e 6d65 6e74 202d 2d3e 0a3c 6720 6964 gnment -->..\n 0000f790: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000f7a0: 6373 5f72 616e 646f 6d20 2d2d 3e0a 3c67 cs_random -->.<g\n-0000f7b0: 2069 643d 2265 6467 6539 3822 2063 6c61 id=\"edge98\" cla\n-0000f7c0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0000f7d0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0000f7e0: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-0000f7f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000f800: 6f6d 6163 735f 7261 6e64 6f6d 3c2f 7469 omacs_random</ti\n-0000f810: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000f820: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n-0000f830: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n-0000f840: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0000f850: 4d31 3533 342e 3736 2c2d 3334 302e 3839 M1534.76,-340.89\n-0000f860: 4331 3632 352e 3734 2c2d 3333 342e 3633 C1625.74,-334.63\n-0000f870: 2031 3932 332e 3137 2c2d 3331 332e 3936 1923.17,-313.96\n-0000f880: 2032 3136 392c 2d32 3934 2e33 3520 3232 2169,-294.35 22\n-0000f890: 3032 2e38 362c 2d32 3931 2e36 3520 3232 02.86,-291.65 22\n-0000f8a0: 3431 2e31 382c 2d32 3838 2e33 3320 3232 41.18,-288.33 22\n-0000f8b0: 3639 2e37 372c 2d32 3835 2e38 222f 3e0a 69.77,-285.8\"/>.\n-0000f8c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 <polygon fill=\"b\n-0000f8d0: 6c61 636b 2220 7374 726f 6b65 3d22 626c lack\" stroke=\"bl\n-0000f8e0: 6163 6b22 2070 6f69 6e74 733d 2232 3237 ack\" points=\"227\n-0000f8f0: 302e 3139 2c2d 3238 392e 3237 2032 3237 0.19,-289.27 227\n-0000f900: 392e 3834 2c2d 3238 342e 3920 3232 3639 9.84,-284.9 2269\n-0000f910: 2e35 372c 2d32 3832 2e33 2032 3237 302e .57,-282.3 2270.\n-0000f920: 3139 2c2d 3238 392e 3237 222f 3e0a 3c2f 19,-289.27\"/>.</\n-0000f930: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-0000f940: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-0000f950: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000f960: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-0000f970: 7574 696c 7320 2d2d 3e0a 3c67 2069 643d utils -->.<g id=\n-0000f980: 2265 6467 6539 3122 2063 6c61 7373 3d22 \"edge91\" class=\"\n-0000f990: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0000f9a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000f9b0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-0000f9c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000f9d0: 735f 6770 755f 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3134 62.93,-645.91 14\n-0000fac0: 3733 2e30 372c 2d36 3432 2e38 3520 3134 73.07,-642.85 14\n-0000fad0: 3638 2e39 352c 2d36 3337 2e32 222f 3e0a 68.95,-637.2\"/>.\n-0000fae0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0000faf0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-0000fb00: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n-0000fb10: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-0000fb20: 6d64 6563 202d 2d3e 0a3c 6720 6964 3d22 mdec -->.<g id=\"\n-0000fb30: 6564 6765 3934 2220 636c 6173 733d 2265 edge94\" class=\"e\n-0000fb40: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-0000fb50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000fb60: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-0000fb70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000fb80: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-0000fb90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-0000fc20: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-0000fc90: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-0000fce0: 3c67 2069 643d 2265 6467 6531 3035 2220 .module_src_\n-0000fd10: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-0000fd20: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000fd30: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n-0000fd40: 616c 6479 6e61 6d69 6373 3c2f 7469 746c aldynamics.....\n-0000fe90: 3c67 2069 643d 2265 6467 6539 3222 2063 .module_src_g\n-0000fec0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-0000fed0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000fee0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib....\n-00010030: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n-000100a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000100b0: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-000100c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000100d0: 5f74 7261 6a65 6374 6f72 793c 2f74 6974 _trajectory</tit\n-000100e0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000100f0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-00010100: 6662 6662 6622 2064 3d22 4d31 3533 352e fbfbf\" d=\"M1535.\n-00010110: 3331 2c2d 3334 3243 3136 3432 2e37 322c 31,-342C1642.72,\n-00010120: 2d33 3338 2e38 3420 3230 3335 2e31 392c -338.84 2035.19,\n-00010130: 2d33 3235 2e37 2032 3335 372c 2d32 3934 -325.7 2357,-294\n-00010140: 2e33 3520 3233 3731 2e34 2c2d 3239 322e .35 2371.4,-292.\n-00010150: 3935 2032 3338 372e 3034 2c2d 3239 302e 95 2387.04,-290.\n-00010160: 3935 2032 3430 312e 3138 2c2d 3238 382e 95 2401.18,-288.\n-00010170: 3937 222f 3e0a 3c70 6f6c 7967 6f6e 2066 97\"/>.<polygon f\n-00010180: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-00010190: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n-000101a0: 6f69 6e74 733d 2232 3430 312e 3736 2c2d oints=\"2401.76,-\n-000101b0: 3239 322e 3432 2032 3431 312e 3137 2c2d 292.42 2411.17,-\n-000101c0: 3238 372e 3534 2032 3430 302e 3737 2c2d 287.54 2400.77,-\n-000101d0: 3238 352e 3439 2032 3430 312e 3736 2c2d 285.49 2401.76,-\n-000101e0: 3239 322e 3432 222f 3e0a 3c2f 673e 0a3c 292.42\"/>.</g>.<\n-000101f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00010200: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00010210: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00010220: 6772 6f6d 6163 735f 6e62 6e78 6d20 2d2d gromacs_nbnxm --\n-00010230: 3e0a 3c67 2069 643d 2265 6467 6531 3033 >.<g id=\"edge103\n-00010240: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-00010250: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00010260: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-00010270: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00010280: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-00010290: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n-000103e0: 3c67 2069 643d 2265 6467 6531 3039 2220 .module_src_\n-00010410: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-00010420: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00010430: 5f67 726f 6d61 6373 5f63 6f6d 7061 743c _gromacs_compat<\n-00010440: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n-000104e0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-000104f0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00010500: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00010510: 3137 3933 2e39 312c 2d32 3933 2e31 3320 1793.91,-293.13 \n-00010520: 3138 3033 2e30 362c 2d32 3837 2e37 3920 1803.06,-287.79 \n-00010530: 3137 3932 2e35 372c 2d32 3836 2e32 3620 1792.57,-286.26 \n-00010540: 3137 3933 2e39 312c 2d32 3933 2e31 3322 1793.91,-293.13\"\n-00010550: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />..\n+0000f930: 0a3c 6720 6964 3d22 6564 6765 3130 3722 ..<\n+0000f950: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000f960: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0000f970: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000f980: 635f 6772 6f6d 6163 735f 6573 7365 6e74 c_gromacs_essent\n+0000f990: 6961 6c64 796e 616d 6963 733c 2f74 6974 ialdynamics......module_src_gr\n+0000fb70: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+0000fb80: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000fb90: 726f 6d61 6373 5f6f 7074 696f 6e73 3c2f romacs_options....\n+0000fcd0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+0000fd10: 0a3c 6720 6964 3d22 6564 6765 3130 3522 ..<\n+0000fd30: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000fd40: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0000fd50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000fd60: 635f 6772 6f6d 6163 735f 696d 643c 2f74 c_gromacs_imd....\n+0000fea0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n+0000ff10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000ff20: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+0000ff30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ff40: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+0000ff50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00010100: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00010270: 0a3c 6720 6964 3d22 6564 6765 3130 3922 ..<\n+00010290: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000102a0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+000102b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000102c0: 635f 6772 6f6d 6163 735f 6d69 6d69 633c c_gromacs_mimic<\n+000102d0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.\n+00010340: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....mo\n+00010420: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010430: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00010440: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010450: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n+00010460: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+00010560: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n+000105d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000105e0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000105f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00010600: 6373 5f63 6f6d 7061 743c 2f74 6974 6c65 cs_compat</title\n 00010610: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n 00010620: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n 00010630: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n 00010640: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00010650: 3135 3038 2e35 382c 2d33 3537 2e32 3643 1508.58,-357.26C\n-00010660: 3135 3037 2e34 342c 2d33 3838 2e33 3520 1507.44,-388.35 \n-00010670: 3134 3934 2e37 322c 2d34 3639 2e35 3520 1494.72,-469.55 \n-00010680: 3134 3835 2e31 352c 2d35 3039 2e31 222f 1485.15,-509.1\"/\n-00010690: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-000106a0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-000106b0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n-000106c0: 733d 2231 3438 312e 3734 2c2d 3530 382e s=\"1481.74,-508.\n-000106d0: 3320 3134 3832 2e36 312c 2d35 3138 2e38 3 1482.61,-518.8\n-000106e0: 3620 3134 3838 2e35 322c 2d35 3130 2e30 6 1488.52,-510.0\n-000106f0: 3720 3134 3831 2e37 342c 2d35 3038 2e33 7 1481.74,-508.3\n-00010700: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-00010710: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00010720: 5f74 6162 6c65 7320 2d2d 3e0a 3c67 2069 _tables -->.<g i\n-00010730: 643d 226e 6f64 6533 3722 2063 6c61 7373 d=\"node37\" class\n-00010740: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n-00010750: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00010760: 6373 5f74 6162 6c65 733c 2f74 6974 6c65 cs_tables</title\n-00010770: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6533 >.<g id=\"a_node3\n-00010780: 3722 3e3c 6120 786c 696e 6b3a 6872 6566 7\"><a xlink:href\n-00010790: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-000107a0: 5f74 6162 6c65 732e 7868 746d 6c22 2074 _tables.xhtml\" t\n-000107b0: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n-000107c0: 6e6b 3a74 6974 6c65 3d22 7461 626c 6573 nk:title=\"tables\n-000107d0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n-000107e0: 3d22 2366 6665 3463 6322 2073 7472 6f6b =\"#ffe4cc\" strok\n-000107f0: 653d 2262 6c61 636b 2220 6378 3d22 3137 e=\"black\" cx=\"17\n-00010800: 3330 2220 6379 3d22 2d32 3830 2e39 3222 30\" cy=\"-280.92\"\n-00010810: 2072 783d 2233 302e 3331 2220 7279 3d22 rx=\"30.31\" ry=\"\n-00010820: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n-00010830: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n-00010840: 6c65 2220 783d 2231 3733 3022 2079 3d22 le\" x=\"1730\" y=\"\n-00010850: 2d32 3738 2e34 3222 2066 6f6e 742d 6661 -278.42\" font-fa\n-00010860: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n-00010870: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n-00010880: 223e 7461 626c 6573 3c2f 7465 7874 3e0a \">tables</text>.\n-00010890: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c </a>.</g>.</g>.<\n-000108a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000108b0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-000108c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000108d0: 6772 6f6d 6163 735f 7461 626c 6573 202d gromacs_tables -\n-000108e0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3936 ->.<g id=\"edge96\n-000108f0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-00010900: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00010910: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-00010920: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00010930: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n-00010940: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....\n-00010a70: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n-00010c60: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n-00010c70: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00010c80: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd..<\n-00010d40: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00010d50: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00010d60: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00010d70: 3131 3333 2e36 312c 2d33 3934 2e30 3720 1133.61,-394.07 \n-00010d80: 3131 3234 2e39 372c 2d34 3030 2e32 2031 1124.97,-400.2 1\n-00010d90: 3133 352e 3535 2c2d 3430 302e 3820 3131 135.55,-400.8 11\n-00010da0: 3333 2e36 312c 2d33 3934 2e30 3722 2f3e 33.61,-394.07\"/>\n-00010db0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-00010e00: 3c67 2069 643d 2265 6467 6531 3038 2220 .module_src_\n-00010e30: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-00010e40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00010e50: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-00010e60: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility......modu\n-00011000: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00011010: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n-00011020: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00011030: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-00011040: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-000110d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-000110e0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-000110f0: 706f 696e 7473 3d22 3132 3938 2e35 322c points=\"1298.52,\n-00011100: 2d37 3032 2031 3239 312e 3337 2c2d 3730 -702 1291.37,-70\n-00011110: 392e 3832 2031 3330 312e 3833 2c2d 3730 9.82 1301.83,-70\n-00011120: 382e 3136 2031 3239 382e 3532 2c2d 3730 8.16 1298.52,-70\n-00011130: 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 2\"/>...<\n-00011360: 6720 6964 3d22 6564 6765 3130 3622 2063 g id=\"edge106\" c\n-00011370: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00011390: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-000113a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000113b0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-000113c0: 666f 7263 6573 5f61 7768 3c2f 7469 746c forces_awh...<\n-00011520: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_grom\n-000117b0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-000117c0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-000117d0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-000117e0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio..\n-000118f0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n-00011970: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00011980: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n-00011990: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000119a0: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n-000119b0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-000119c0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-000119d0: 3d22 7265 6422 2064 3d22 4d31 3934 392e =\"red\" d=\"M1949.\n-000119e0: 342c 2d37 3730 2e32 3143 3139 3535 2e33 4,-770.21C1955.3\n-000119f0: 362c 2d37 3630 2e37 3220 3139 3633 2e31 6,-760.72 1963.1\n-00011a00: 332c 2d37 3437 2e32 3120 3139 3638 2c2d 3,-747.21 1968,-\n-00011a10: 3733 342e 3434 2032 3031 302e 3832 2c2d 734.44 2010.82,-\n-00011a20: 3632 322e 3133 2032 3032 372c 2d35 3930 622.13 2027,-590\n-00011a30: 2e37 3220 3230 3237 2c2d 3437 302e 3533 .72 2027,-470.53\n-00011a40: 2032 3032 372c 2d34 3730 2e35 3320 3230 2027,-470.53 20\n-00011a50: 3237 2c2d 3437 302e 3533 2032 3032 372c 27,-470.53 2027,\n-00011a60: 2d34 3035 2e36 3620 3230 3237 2c2d 3334 -405.66 2027,-34\n-00011a70: 322e 3320 3230 3337 2e36 392c 2d33 3131 2.3 2037.69,-311\n-00011a80: 2e33 3620 3139 3932 2c2d 3236 372e 3438 .36 1992,-267.48\n-00011a90: 2031 3839 322e 3934 2c2d 3137 322e 3335 1892.94,-172.35\n-00011aa0: 2031 3732 302e 3535 2c2d 3135 362e 3920 1720.55,-156.9 \n-00011ab0: 3136 3335 2e38 362c 2d31 3535 2e34 3222 1635.86,-155.42\"\n-00011ac0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00011ad0: 3d22 7265 6422 2073 7472 6f6b 653d 2272 =\"red\" stroke=\"r\n-00011ae0: 6564 2220 706f 696e 7473 3d22 3136 3335 ed\" points=\"1635\n-00011af0: 2e37 372c 2d31 3531 2e39 3220 3136 3235 .77,-151.92 1625\n-00011b00: 2e37 332c 2d31 3535 2e33 2031 3633 352e .73,-155.3 1635.\n-00011b10: 3639 2c2d 3135 382e 3932 2031 3633 352e 69,-158.92 1635.\n-00011b20: 3737 2c2d 3135 312e 3932 222f 3e0a 3c2f 77,-151.92\"/>.</\n-00011b30: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00011b40: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-00011b50: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-00011b60: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00011b70: 6d61 6373 5f6d 6473 7061 6e20 2d2d 3e0a macs_mdspan -->.\n-00011b80: 3c67 2069 643d 2265 6467 6531 3231 2220 <g id=\"edge121\" \n-00011b90: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00011ba0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00011bb0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00011bc0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-00011bd0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011be0: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n-00011bf0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-00011cd0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....<\n-00011d90: 6720 6964 3d22 6564 6765 3132 3422 2063 g id=\"edge124\" c\n-00011da0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00011dc0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00011dd0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00011de0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00011df0: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n-00011e00: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-00011f20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gr\n-00011fa0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00011fb0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00011fc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00011fd0: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n-00011fe0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00011ff0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00012000: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00012010: 6179 3d22 352c 3222 2064 3d22 4d31 3930 ay=\"5,2\" d=\"M190\n-00012020: 392e 3238 2c2d 3737 322e 3631 4331 3835 9.28,-772.61C185\n-00012030: 332e 3233 2c2d 3735 342e 3139 2031 3733 3.23,-754.19 173\n-00012040: 332e 3237 2c2d 3731 332e 3531 2031 3633 3.27,-713.51 163\n-00012050: 352c 2d36 3731 2e35 3720 3134 3838 2e39 5,-671.57 1488.9\n-00012060: 342c 2d36 3039 2e32 3420 3133 3230 2e35 4,-609.24 1320.5\n-00012070: 372c 2d35 3230 2e37 3720 3132 3535 2e30 7,-520.77 1255.0\n-00012080: 382c 2d34 3835 2e36 3922 2f3e 0a3c 706f 8,-485.69\"/>.\n-00012100: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-00012560: 3c67 2069 643d 2265 6467 6531 3139 2220 .module_src_\n-00012590: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-000125a0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-000125b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000125c0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-000125d0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00012690: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n-00012750: 3c67 2069 643d 2265 6467 6531 3232 2220 .module_src_\n-00012780: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00012790: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-000127a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000127b0: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n-000127c0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modul\n-00012960: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00012970: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-00012980: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00012990: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-000129a0: 6f63 6573 733c 2f74 6974 6c65 3e0a 3c70 ocess..<\n-00012ac0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00012ad0: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n-00012ae0: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n-00012af0: 3232 3335 2e30 392c 2d31 3136 312e 3738 2235.09,-1161.78\n-00012b00: 2032 3234 352e 322c 2d31 3135 382e 3620 2245.2,-1158.6 \n-00012b10: 3232 3335 2e33 312c 2d31 3135 342e 3739 2235.31,-1154.79\n-00012b20: 2032 3233 352e 3039 2c2d 3131 3631 2e37 2235.09,-1161.7\n-00012b30: 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 8\"/>....modul\n-00012bb0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00012bc0: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-00012bd0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00012be0: 6772 6f6d 6163 735f 6577 616c 643c 2f74 gromacs_ewald</t\n-00012bf0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00012c00: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00012c10: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00012c20: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00012c30: 643d 224d 3139 3338 2e36 352c 2d37 3730 d=\"M1938.65,-770\n-00012c40: 2e33 3743 3139 3237 2e33 332c 2d37 3131 .37C1927.33,-711\n-00012c50: 2e30 3720 3138 3737 2e31 342c 2d34 3538 .07 1877.14,-458\n-00012c60: 2e33 2031 3833 322c 2d33 3933 2e32 3220 .3 1832,-393.22 \n-00012c70: 3137 3935 2e37 382c 2d33 3430 2e39 3920 1795.78,-340.99 \n-00012c80: 3137 3236 2e33 322c 2d33 3038 2e34 2031 1726.32,-308.4 1\n-00012c90: 3638 352e 3339 2c2d 3239 322e 3834 222f 685.39,-292.84\"/\n-00012ca0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00012cb0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-00012cc0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n-00012cd0: 733d 2231 3638 362e 3437 2c2d 3238 392e s=\"1686.47,-289.\n-00012ce0: 3531 2031 3637 352e 3838 2c2d 3238 392e 51 1675.88,-289.\n-00012cf0: 3334 2031 3638 342e 3035 2c2d 3239 362e 34 1684.05,-296.\n-00012d00: 3038 2031 3638 362e 3437 2c2d 3238 392e 08 1686.47,-289.\n-00012d10: 3531 222f 3e0a 3c2f 673e 0a3c 212d 2d20 51\"/>.</g>.<!-- \n-00012d20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012d30: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-00012d40: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00012d50: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00012d60: 756e 7574 696c 6974 7920 2d2d 3e0a 3c67 unutility -->.<g\n-00012d70: 2069 643d 2265 6467 6531 3135 2220 636c id=\"edge115\" cl\n-00012d80: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00012d90: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00012da0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00012db0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00012dc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00012dd0: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility</ti\n-00012de0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00012df0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00012e00: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00012e10: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00012e20: 3d22 4d31 3934 312e 3831 2c2d 3737 302e =\"M1941.81,-770.\n-00012e30: 3034 4331 3934 332e 3939 2c2d 3733 342e 04C1943.99,-734.\n-00012e40: 3434 2031 3935 302e 3031 2c2d 3633 312e 44 1950.01,-631.\n-00012e50: 3520 3139 3532 2c2d 3534 352e 3833 2031 5 1952,-545.83 1\n-00012e60: 3935 342e 3933 2c2d 3431 392e 3331 2031 954.93,-419.31 1\n-00012e70: 3938 392c 2d33 3438 2e37 3620 3138 3932 989,-348.76 1892\n-00012e80: 2c2d 3236 372e 3438 2031 3836 322e 3336 ,-267.48 1862.36\n-00012e90: 2c2d 3234 322e 3634 2031 3330 312e 3039 ,-242.64 1301.09\n-00012ea0: 2c2d 3232 352e 3437 2031 3131 382e 3133 ,-225.47 1118.13\n-00012eb0: 2c2d 3232 302e 3532 222f 3e0a 3c70 6f6c ,-220.52\"/>.<pol\n-00012ec0: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n-00012ed0: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n-00012ee0: 6663 6322 2070 6f69 6e74 733d 2231 3131 fcc\" points=\"111\n-00012ef0: 382c 2d32 3137 2e30 3120 3131 3037 2e39 8,-217.01 1107.9\n-00012f00: 312c 2d32 3230 2e32 3420 3131 3137 2e38 1,-220.24 1117.8\n-00012f10: 312c 2d32 3234 2e30 3120 3131 3138 2c2d 1,-224.01 1118,-\n-00012f20: 3231 372e 3031 222f 3e0a 3c2f 673e 0a3c 217.01\"/>.</g>.<\n-00012f30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00012f40: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00012f50: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00012f60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00012f70: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->.<g \n-00012f80: 6964 3d22 6564 6765 3131 3322 2063 6c61 id=\"edge113\" cla\n-00012f90: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00012fa0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00012fb0: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00012fc0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-00012fd0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00012fe0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00012ff0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00013000: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00013010: 2220 643d 224d 3138 3839 2e34 362c 2d37 \" d=\"M1889.46,-7\n-00013020: 3738 2e32 4331 3736 322e 3733 2c2d 3736 78.2C1762.73,-76\n-00013030: 362e 3720 3134 3337 2e34 342c 2d37 3337 6.7 1437.44,-737\n-00013040: 2e32 2031 3331 362e 3334 2c2d 3732 362e .2 1316.34,-726.\n-00013050: 3231 222f 3e0a 3c70 6f6c 7967 6f6e 2066 21\"/>....\n-00013120: 3c67 2069 643d 2265 6467 6531 3131 2220 .module_src_\n-00013150: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00013160: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-00013170: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00013180: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline......modul\n-00013350: 655f 7372 635f 7072 6f67 7261 6d73 5f6d e_src_programs_m\n-00013360: 6472 756e 5f74 6573 7473 3c2f 7469 746c drun_tests</titl\n-00013370: 653e 0a3c 6720 6964 3d22 615f 6e6f 6465 e>.<g id=\"a_node\n-00013380: 3530 223e 3c61 2078 6c69 6e6b 3a68 7265 50\"><a xlink:hre\n-00013390: 663d 2267 726f 7570 5f5f 6d6f 6475 6c65 f=\"group__module\n-000133a0: 5f5f 6d64 7275 6e5f 5f69 6e74 6567 7261 __mdrun__integra\n-000133b0: 7469 6f6e 5f5f 7465 7374 732e 7868 746d 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font-size=\"10\n-000134a0: 2e30 3022 3e6d 6472 756e 5f69 6e74 6567 .00\">mdrun_integ\n-000134b0: 7261 7469 6f6e 5f74 6573 7473 3c2f 7465 ration_tests</te\n-000134c0: 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f xt>.</a>.</g>.</\n-000134d0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-000134e0: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-000134f0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-00013500: 743b 6d6f 6475 6c65 5f73 7263 5f70 726f t;module_src_pro\n-00013510: 6772 616d 735f 6d64 7275 6e5f 7465 7374 grams_mdrun_test\n-00013520: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n-00013530: 6531 3138 2220 636c 6173 733d 2265 6467 e118\" class=\"edg\n-00013540: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00013550: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00013560: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-00013570: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013580: 7072 6f67 7261 6d73 5f6d 6472 756e 5f74 programs_mdrun_t\n-00013590: 6573 7473 3c2f 7469 746c 653e 0a3c 7061 ests......module_src_grom\n-00013710: 6163 735f 6c69 6e65 6172 616c 6765 6272 acs_linearalgebr\n-00013720: 613c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 a.\n-00013780: 0a3c 7465 7874 2074 6578 742d 616e 6368 .linea\n-000137e0: 7261 6c67 6562 7261 3c2f 7465 7874 3e0a ralgebra.\n-000137f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n-00013870: 6d61 6373 5f72 6573 7472 6169 6e74 2623 macs_restraint&#\n-00013880: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00013890: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-000138a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_\n-00013a40: 7372 635f 6772 6f6d 6163 735f 7265 7374 src_gromacs_rest\n-00013a50: 7261 696e 7426 2334 353b 2667 743b 6d6f raint->mo\n-00013a60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00013a70: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-00013a80: 3c70 6174 6820 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points=\"1640\n-00014300: 2e34 332c 2d33 362e 3937 2031 3632 392e .43,-36.97 1629.\n-00014310: 392c 2d33 382e 3131 2031 3633 382e 3834 9,-38.11 1638.84\n-00014320: 2c2d 3433 2e37 3920 3136 3430 2e34 332c ,-43.79 1640.43,\n-00014330: 2d33 362e 3937 222f 3e0a 3c2f 673e 0a3c -36.97\"/>.</g>.<\n-00014340: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00014350: 726f 6d61 6373 5f73 656c 6563 7469 6f6e romacs_selection\n-00014360: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00014370: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n-00014380: 6f6e 7320 2d2d 3e0a 3c67 2069 643d 2265 ons -->.<g id=\"e\n-00014390: 6467 6531 3239 2220 636c 6173 733d 2265 dge129\" class=\"e\n-000143a0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-000143b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000143c0: 7365 6c65 6374 696f 6e26 2334 353b 2667 selection-&g\n-000143d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000143e0: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n-000143f0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00014400: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00014410: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00014420: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00014430: 3d22 4d31 3839 322e 3239 2c2d 3835 2e35 =\"M1892.29,-85.5\n-00014440: 3243 3139 3539 2e32 322c 2d37 342e 3234 2C1959.22,-74.24\n-00014450: 2032 3130 362e 3937 2c2d 3439 2e33 3220 2106.97,-49.32 \n-00014460: 3231 3738 2e35 352c 2d33 372e 3235 222f 2178.55,-37.25\"/\n-00014470: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00014480: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-00014490: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n-000144a0: 733d 2232 3137 392e 3237 2c2d 3430 2e36 s=\"2179.27,-40.6\n-000144b0: 3820 3231 3838 2e35 342c 2d33 352e 3537 8 2188.54,-35.57\n-000144c0: 2032 3137 382e 312c 2d33 332e 3738 2032 2178.1,-33.78 2\n-000144d0: 3137 392e 3237 2c2d 3430 2e36 3822 2f3e 179.27,-40.68\"/>\n-000144e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-000144f0: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n-00014500: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n-00014510: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00014520: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00014530: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n-00014540: 6531 3334 2220 636c 6173 733d 2265 6467 e134\" class=\"edg\n-00014550: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00014560: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n-00014570: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n-00014580: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00014590: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-000145a0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o...\n-00014770: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n-000147f0: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n-00014800: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n-00014810: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00014820: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-00014830: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-00014930: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-00014980: 6720 6964 3d22 6564 6765 3133 3622 2063 g id=\"edge136\" c\n-00014990: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000149b0: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-000149c0: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n-000149d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000149e0: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib......module_src_gr\n-00014d00: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n-00014d10: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n-00014d20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00014d30: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n-00014d40: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_grom\n-00014ec0: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-00014ed0: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n-00014ee0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00014ef0: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00014f00: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00014ff0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n-000150f0: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-00015100: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n-00015110: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00015120: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline......module_src_grom\n-000152d0: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-000152e0: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c 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7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n-00015900: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00015910: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-00015920: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00015930: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00015940: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n-00015950: 3037 332e 3339 2c2d 3737 302e 3243 3130 073.39,-770.2C10\n-00015960: 3735 2e35 372c 2d37 3232 2e31 3220 3130 75.57,-722.12 10\n-00015970: 3839 2e37 362c 2d35 3439 2e30 3720 3131 89.76,-549.07 11\n-00015980: 3832 2c2d 3435 362e 3039 2031 3236 312e 82,-456.09 1261.\n-00015990: 3534 2c2d 3337 352e 3931 2031 3430 312e 54,-375.91 1401.\n-000159a0: 3234 2c2d 3335 332e 3435 2031 3436 382e 24,-353.45 1468.\n-000159b0: 3538 2c2d 3334 372e 3139 222f 3e0a 3c70 58,-347.19\"/>.<p\n-000159c0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-000159d0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-000159e0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-000159f0: 3436 392e 3038 2c2d 3335 302e 3636 2031 469.08,-350.66 1\n-00015a00: 3437 382e 3734 2c2d 3334 362e 3331 2031 478.74,-346.31 1\n-00015a10: 3436 382e 3438 2c2d 3334 332e 3638 2031 468.48,-343.68 1\n-00015a20: 3436 392e 3038 2c2d 3335 302e 3636 222f 469.08,-350.66\"/\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 5f65 7373 656e 7469 _gromacs_essenti\n-00015a80: 616c 6479 6e61 6d69 6373 202d 2d3e 0a3c aldynamics -->.<\n-00015a90: 6720 6964 3d22 6564 6765 3133 3922 2063 g id=\"edge139\" c\n-00015aa0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-00015ab0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00015ac0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-00015ad0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-00015ae0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00015af0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-00015b00: 6373 3c2f 7469 746c 653e 0a3c 7061 7468 cs......mod\n-00015cd0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00015ce0: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n-00015cf0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00015d00: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00015d10: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...<\n-00015e70: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00015ef0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00015f00: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n-00015f10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00015f20: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n-00015f30: 5f66 6f72 6365 733c 2f74 6974 6c65 3e0a _forces.\n-00015f40: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n-00016090: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n-00016110: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-00016120: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n-00016130: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-00016140: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald.\n-000161e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_gro\n-000162e0: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-000162f0: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00016300: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00016310: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility....<\n-000164a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000164b0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-000164c0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-000164d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000164e0: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->..module_src_gro\n-00016520: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-00016530: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00016540: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00016550: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00016560: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00016570: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00016580: 2220 643d 224d 3131 3036 2e34 322c 2d37 \" d=\"M1106.42,-7\n-00016590: 3732 2e35 3543 3131 3431 2e34 342c 2d37 72.55C1141.44,-7\n-000165a0: 3631 2e37 3320 3131 3936 2e33 322c 2d37 61.73 1196.32,-7\n-000165b0: 3434 2e37 3720 3132 3332 2e37 322c 2d37 44.77 1232.72,-7\n-000165c0: 3333 2e35 3222 2f3e 0a3c 706f 6c79 676f 33.52\"/>....\n-00016680: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00016690: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n-000166a0: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..tools....module_src_gro\n-000167e0: 6d61 6373 5f74 6f6f 6c73 2623 3435 3b26 macs_tools-&\n-000167f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016800: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio....\n-00016950: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-00016c30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00016c40: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-00016c50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00016c60: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n-00016c70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-00016ea0: 0a3c 6720 6964 3d22 6564 6765 3135 3422 ..<\n-00016ec0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00016ed0: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n-00016ee0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00016ef0: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-00016f00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n-00017110: 0a3c 6720 6964 3d22 6564 6765 3135 3322 ..<\n-00017130: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00017140: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n-00017150: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00017160: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00017170: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_\n-00017370: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n-00017380: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00017390: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n-000173a0: 6a65 6374 6f72 793c 2f74 6974 6c65 3e0a jectory.\n-000173b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n-000175d0: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-000175e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000175f0: 726f 6d61 6373 5f66 6674 3c2f 7469 746c romacs_fft......module_src_gr\n-00017830: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-00017840: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00017850: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-00017860: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces......module_src_gro\n-00017a70: 6d61 6373 5f74 6f6f 6c73 2623 3435 3b26 macs_tools-&\n-00017a80: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00017a90: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00017aa0: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess...<\n-00017b90: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-00017c00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-00017c10: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n-00017c20: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00017c30: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald...\n-00017e10: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-00017e80: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n-00017e90: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n-00017ea0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00017eb0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00017ec0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00017ed0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00017ee0: 2220 643d 224d 3233 3230 2e39 382c 2d31 \" d=\"M2320.98,-1\n-00017ef0: 3232 332e 3143 3231 3033 2e35 362c 2d31 223.1C2103.56,-1\n-00017f00: 3232 342e 3037 2036 3435 2e36 352c 2d31 224.07 645.65,-1\n-00017f10: 3232 382e 3534 2035 3732 2c2d 3131 3734 228.54 572,-1174\n-00017f20: 2e35 3320 3534 332e 3435 2c2d 3131 3533 .53 543.45,-1153\n-00017f30: 2e35 3920 3534 362c 2d31 3133 342e 3633 .59 546,-1134.63\n-00017f40: 2035 3436 2c2d 3130 3939 2e32 3320 3534 546,-1099.23 54\n-00017f50: 362c 2d31 3039 392e 3233 2035 3436 2c2d 6,-1099.23 546,-\n-00017f60: 3130 3939 2e32 3320 3534 362c 2d31 3033 1099.23 546,-103\n-00017f70: 342e 3336 2035 3436 2c2d 3835 332e 3033 4.36 546,-853.03\n-00017f80: 2037 3235 2e37 372c 2d38 3739 2e39 3220 725.77,-879.92 \n-00017f90: 3930 312c 2d38 3333 2e33 3120 3130 3036 901,-833.31 1006\n-00017fa0: 2e30 382c 2d38 3035 2e33 3620 3130 3533 .08,-805.36 1053\n-00017fb0: 2e35 342c 2d38 3539 2e31 3320 3131 3433 .54,-859.13 1143\n-00017fc0: 2c2d 3739 372e 3331 2031 3135 342e 3235 ,-797.31 1154.25\n-00017fd0: 2c2d 3738 392e 3534 2031 3134 372e 3835 ,-789.54 1147.85\n-00017fe0: 2c2d 3737 392e 3631 2031 3135 382c 2d37 ,-779.61 1158,-7\n-00017ff0: 3730 2e34 3420 3131 3738 2e32 362c 2d37 70.44 1178.26,-7\n-00018000: 3532 2e31 3320 3132 3036 2e35 322c 2d37 52.13 1206.52,-7\n-00018010: 3339 2e39 3820 3132 3239 2e35 382c 2d37 39.98 1229.58,-7\n-00018020: 3332 2e34 3222 2f3e 0a3c 706f 6c79 676f 32.42\"/>.....\n-00018110: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018120: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n-00018130: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00018140: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n-00018150: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00018160: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00018170: 3d22 626c 6163 6b22 2073 7472 6f6b 652d =\"black\" stroke-\n-00018180: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00018190: 643d 224d 3233 3230 2e37 392c 2d31 3232 d=\"M2320.79,-122\n-000181a0: 332e 3035 4332 3039 362e 3937 2c2d 3132 3.05C2096.97,-12\n-000181b0: 3233 2e36 3520 3536 362e 3035 2c2d 3132 23.65 566.05,-12\n-000181c0: 3235 2e38 3820 3438 352c 2d31 3137 342e 25.88 485,-1174.\n-000181d0: 3533 2034 3533 2e33 332c 2d31 3135 342e 53 453.33,-1154.\n-000181e0: 3437 2034 3437 2c2d 3131 3336 2e37 3120 47 447,-1136.71 \n-000181f0: 3434 372c 2d31 3039 392e 3233 2034 3437 447,-1099.23 447\n-00018200: 2c2d 3130 3939 2e32 3320 3434 372c 2d31 ,-1099.23 447,-1\n-00018210: 3039 392e 3233 2034 3437 2c2d 3231 372e 099.23 447,-217.\n-00018220: 3035 2034 3437 2c2d 3130 362e 3734 2031 05 447,-106.74 1\n-00018230: 3239 342e 3235 2c2d 3934 2e36 3320 3135 294.25,-94.63 15\n-00018240: 3334 2e33 2c2d 3933 2e34 3122 2f3e 0a3c 34.3,-93.41\"/>.<\n-00018250: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-00018260: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-00018270: 636b 2220 706f 696e 7473 3d22 3135 3334 ck\" points=\"1534\n-00018280: 2e36 312c 2d39 362e 3931 2031 3534 342e .61,-96.91 1544.\n-00018290: 362c 2d39 332e 3336 2031 3533 342e 3538 6,-93.36 1534.58\n-000182a0: 2c2d 3839 2e39 3120 3135 3334 2e36 312c ,-89.91 1534.61,\n-000182b0: 2d39 362e 3931 222f 3e0a 3c2f 673e 0a3c -96.91\"/>.</g>.<\n-000182c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000182d0: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-000182e0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-000182f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018300: 6373 5f66 696c 6569 6f20 2d2d 3e0a 3c67 cs_fileio -->.<g\n-00018310: 2069 643d 2265 6467 6531 3734 2220 636c id=\"edge174\" cl\n-00018320: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00018330: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00018340: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-00018350: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-00018360: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00018370: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-00018380: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-00018460: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n-000184e0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-000184f0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-00018500: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00018510: 735f 6d64 7275 6e3c 2f74 6974 6c65 3e0a s_mdrun.\n-00018520: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n-000185b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n-00018670: 0a3c 6720 6964 3d22 6564 6765 3136 3922 ..<\n-00018690: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000186a0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n-000186b0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n-000186c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000186d0: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random...\n-00018850: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-00018ae0: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n-00018af0: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n-00018b00: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00018b10: 635f 6772 6f6d 6163 735f 7075 6c6c 696e c_gromacs_pullin\n-00018b20: 673c 2f74 6974 6c65 3e0a 3c70 6174 6820 g....<\n-00018c70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00018c80: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-00018c90: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-00018ca0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018cb0: 6373 5f64 6f6d 6465 6320 2d2d 3e0a 3c67 cs_domdec -->..module_src_gr\n-00018cf0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-00018d00: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-00018d10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00018d20: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n-00018d30: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......\n-00018f00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018f10: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n-00018f20: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n-00018f30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00018f40: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib..\n-000190a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n-00019130: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-00019140: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n-00019150: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00019160: 5f74 6173 6b61 7373 6967 6e6d 656e 743c _taskassignment<\n-00019170: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_grom\n-000192d0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-000192e0: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n-000192f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00019300: 676d 786c 6962 3c2f 7469 746c 653e 0a3c gmxlib.<\n-00019310: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00019320: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00019330: 2220 643d 224d 3131 3438 2e36 362c 2d39 \" d=\"M1148.66,-9\n-00019340: 3037 2e35 3443 3130 3735 2e30 382c 2d39 07.54C1075.08,-9\n-00019350: 3034 2e36 2039 3531 2e39 2c2d 3839 342e 04.6 951.9,-894.\n-00019360: 3433 2038 3532 2c2d 3836 302e 3138 2037 43 852,-860.18 7\n-00019370: 3939 2e34 362c 2d38 3432 2e31 3720 3738 99.46,-842.17 78\n-00019380: 342e 392c 2d38 3334 2e38 3820 3734 342c 4.9,-834.88 744,\n-00019390: 2d37 3937 2e33 3120 3638 382e 3734 2c2d -797.31 688.74,-\n-000193a0: 3734 362e 3535 2036 3437 2c2d 3733 342e 746.55 647,-734.\n-000193b0: 3137 2036 3437 2c2d 3635 392e 3134 2036 17 647,-659.14 6\n-000193c0: 3437 2c2d 3635 392e 3134 2036 3437 2c2d 47,-659.14 647,-\n-000193d0: 3635 392e 3134 2036 3437 2c2d 3539 342e 659.14 647,-594.\n-000193e0: 3237 2036 3437 2c2d 3531 302e 3835 2036 27 647,-510.85 6\n-000193f0: 3237 2c2d 3439 312e 3037 2036 3237 2c2d 27,-491.07 627,-\n-00019400: 3430 372e 3636 2036 3237 2c2d 3430 372e 407.66 627,-407.\n-00019410: 3636 2036 3237 2c2d 3430 372e 3636 2036 66 627,-407.66 6\n-00019420: 3237 2c2d 3237 392e 3932 2036 3237 2c2d 27,-279.92 627,-\n-00019430: 3138 332e 3237 2037 3337 2e31 312c 2d32 183.27 737.11,-2\n-00019440: 3237 2e35 3320 3833 312c 2d32 3034 2e36 27.53 831,-204.6\n-00019450: 3120 3935 332e 3633 2c2d 3137 342e 3638 1 953.63,-174.68\n-00019460: 2031 3130 332e 3031 2c2d 3136 322e 3632 1103.01,-162.62\n-00019470: 2031 3137 342e 3238 2c2d 3135 382e 3322 1174.28,-158.3\"\n-00019480: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....m\n-00019570: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00019580: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-00019590: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-000195a0: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-000195b0: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm....\n-000199a0: 0a3c 6720 6964 3d22 6564 6765 3137 3222 ..<\n-000199c0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000199d0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n-000199e0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n-000199f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00019a00: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00019a10: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......m\n-00019be0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00019bf0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-00019c00: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-00019c10: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-00019c20: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald.....<\n-00019db0: 6720 6964 3d22 6564 6765 3136 3822 2063 g id=\"edge168\" c\n-00019dc0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00019de0: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-00019df0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-00019e00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00019e10: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n-00019e20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......mo\n-0001a030: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001a040: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n-0001a050: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n-0001a060: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-0001a070: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes..<\n-0001a110: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001a120: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001a130: 706f 696e 7473 3d22 3132 3539 2e36 332c points=\"1259.63,\n-0001a140: 2d37 3434 2e36 3220 3132 3631 2e38 332c -744.62 1261.83,\n-0001a150: 2d37 3334 2e32 3620 3132 3533 2e36 342c -734.26 1253.64,\n-0001a160: 2d37 3430 2e39 3820 3132 3539 2e36 332c -740.98 1259.63,\n-0001a170: 2d37 3434 2e36 3222 2f3e 0a3c 2f67 3e0a -744.62\"/>..\n-0001a180: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-0001a200: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-0001a210: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n-0001a220: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001a230: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-0001a240: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine.....\n-0001a450: 3c67 2069 643d 2265 6467 6531 3737 2220 .module_src_\n-0001a480: 6772 6f6d 6163 735f 6d69 6d69 6326 2334 gromacs_mimic\n-0001a490: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001a4a0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib......\n-0001a640: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0001a650: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-0001a660: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001a670: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-0001a680: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b.....\n-0001a840: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001a850: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-0001a860: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-0001a870: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n-0001a880: 6c65 733c 2f74 6974 6c65 3e0a 3c70 6174 les....<\n-0001a9e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001a9f0: 726f 6d61 6373 5f67 6d78 6c69 6226 2334 romacs_gmxlib\n-0001aa00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001aa10: 5f67 726f 6d61 6373 5f65 7761 6c64 202d _gromacs_ewald -\n-0001aa20: 2d3e 0a3c 6720 6964 3d22 6564 6765 3138 ->.\n-0001aa40: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001aa50: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-0001aa60: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-0001aa70: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-0001aa80: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld.....\n-0001ac40: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001ac50: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-0001ac60: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-0001ac70: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-0001ac80: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes...\n-0001ade0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-0001ae50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001ae60: 6373 5f67 6d78 6c69 6226 2334 353b 2667 cs_gmxlib-&g\n-0001ae70: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001ae80: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n-0001ae90: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-0001afb0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n-0001b000: 0a3c 6720 6964 3d22 6564 6765 3138 3322 ..<\n-0001b020: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001b030: 5f67 726f 6d61 6373 5f61 6e61 6c79 7369 _gromacs_analysi\n-0001b040: 7364 6174 6126 2334 353b 2667 743b 6d6f sdata->mo\n-0001b050: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b060: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-0001b070: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-0001b150: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-0001b1c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001b1d0: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n-0001b1e0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001b1f0: 6163 735f 6861 7264 7761 7265 3c2f 7469 acs_hardware</ti\n-0001b200: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001b210: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-0001b220: 6564 2220 643d 224d 3133 3231 2e38 342c ed\" d=\"M1321.84,\n-0001b230: 2d35 3831 2e37 3543 3133 3235 2e34 372c -581.75C1325.47,\n-0001b240: 2d35 3636 2e35 3920 3133 3332 2e33 332c -566.59 1332.33,\n-0001b250: 2d35 3430 2e34 3320 3133 3431 2c2d 3531 -540.43 1341,-51\n-0001b260: 382e 3936 2031 3430 312e 3034 2c2d 3337 8.96 1401.04,-37\n-0001b270: 302e 3239 2031 3430 382e 3937 2c2d 3332 0.29 1408.97,-32\n-0001b280: 322e 3137 2031 3531 382c 2d32 3034 2e36 2.17 1518,-204.6\n-0001b290: 3120 3135 3239 2e35 332c 2d31 3932 2e31 1 1529.53,-192.1\n-0001b2a0: 3820 3135 3434 2e37 332c 2d31 3830 2e39 8 1544.73,-180.9\n-0001b2b0: 3920 3135 3537 2e38 332c 2d31 3732 2e35 9 1557.83,-172.5\n-0001b2c0: 3122 2f3e 0a3c 706f 6c79 676f 6e20 6669 1\"/>.<polygon fi\n-0001b2d0: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n-0001b2e0: 2272 6564 2220 706f 696e 7473 3d22 3135 \"red\" points=\"15\n-0001b2f0: 3539 2e38 372c 2d31 3735 2e33 3620 3135 59.87,-175.36 15\n-0001b300: 3636 2e34 392c 2d31 3637 2e30 3920 3135 66.49,-167.09 15\n-0001b310: 3536 2e31 362c 2d31 3639 2e34 3320 3135 56.16,-169.43 15\n-0001b320: 3539 2e38 372c 2d31 3735 2e33 3622 2f3e 59.87,-175.36\"/>\n-0001b330: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0001b340: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-0001b350: 6e78 6d26 2334 353b 2667 743b 6d6f 6475 nxm->modu\n-0001b360: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001b370: 7075 5f75 7469 6c73 202d 2d3e 0a3c 6720 pu_utils -->.<g \n-0001b380: 6964 3d22 6564 6765 3138 3422 2063 6c61 id=\"edge184\" cla\n-0001b390: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0001b3a0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0001b3b0: 6d61 6373 5f6e 626e 786d 2623 3435 3b26 macs_nbnxm-&\n-0001b3c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001b3d0: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n-0001b3e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001b3f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001b400: 3d22 7265 6422 2064 3d22 4d31 3334 322e =\"red\" d=\"M1342.\n-0001b410: 3132 2c2d 3630 342e 3939 4331 3336 332e 12,-604.99C1363.\n-0001b420: 3833 2c2d 3631 342e 3434 2031 3339 362e 83,-614.44 1396.\n-0001b430: 3032 2c2d 3632 392e 3639 2031 3431 382e 02,-629.69 1418.\n-0001b440: 3839 2c2d 3634 312e 3236 222f 3e0a 3c70 89,-641.26\"/>.<p\n-0001b450: 6f6c 7967 6f6e 2066 696c 6c3d 2272 6564 olygon fill=\"red\n-0001b460: 2220 7374 726f 6b65 3d22 7265 6422 2070 \" stroke=\"red\" p\n-0001b470: 6f69 6e74 733d 2231 3431 372e 3538 2c2d oints=\"1417.58,-\n-0001b480: 3634 342e 3532 2031 3432 382e 3037 2c2d 644.52 1428.07,-\n-0001b490: 3634 352e 3937 2031 3432 302e 3737 2c2d 645.97 1420.77,-\n-0001b4a0: 3633 382e 3239 2031 3431 372e 3538 2c2d 638.29 1417.58,-\n-0001b4b0: 3634 342e 3532 222f 3e0a 3c2f 673e 0a3c 644.52\"/>.</g>.<\n-0001b4c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001b4d0: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n-0001b4e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001b4f0: 6772 6f6d 6163 735f 646f 6d64 6563 202d gromacs_domdec -\n-0001b500: 2d3e 0a3c 6720 6964 3d22 6564 6765 3138 ->.<g id=\"edge18\n-0001b510: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n-0001b520: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0001b530: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-0001b540: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001b550: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0001b560: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec...\n-0001b690: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-0001b700: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n-0001b710: 6d26 2334 353b 2667 743b 6d6f 6475 6c65 m->module\n-0001b720: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-0001b730: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.\n-0001b7d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_gro\n-0001b8c0: 6d61 6373 5f6e 626e 786d 2623 3435 3b26 macs_nbnxm-&\n-0001b8d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001b8e0: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib...\n-0001ba20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n-0001baa0: 6163 735f 6e62 6e78 6d26 2334 353b 2667 acs_nbnxm-&g\n-0001bab0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001bac0: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-0001bad0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....<\n-0001bbd0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001bbe0: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n-0001bbf0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001bc00: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n-0001bc10: 3e0a 3c67 2069 643d 2265 6467 6531 3931 >..\n-0001bc30: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0001bc40: 635f 6772 6f6d 6163 735f 6e62 6e78 6d26 c_gromacs_nbnxm&\n-0001bc50: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001bc60: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-0001bc70: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n-0001be00: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001be10: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-0001be20: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001be30: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-0001be40: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes....\n-0001bf20: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-0001bf90: 7372 635f 6772 6f6d 6163 735f 6666 7426 src_gromacs_fft&\n-0001bfa0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001bfb0: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n-0001bfc0: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are.....\n-0001c130: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001c140: 7263 5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n-0001c150: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001c160: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n-0001c170: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils.\n-0001c280: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n-0001c370: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-0001c380: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n-0001c390: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001c3a0: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n-0001c3b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mo\n-0001c530: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001c540: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n-0001c550: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001c560: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n-0001c570: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils..\n-0001c5e0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..\n-0001c650: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n-0001c6d0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-0001c6e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001c6f0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-0001c700: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec....\n-0001c800: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n-0001c870: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001c880: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-0001c890: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001c8a0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-0001c8b0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......modu\n-0001ca10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-0001ca20: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n-0001ca30: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001ca40: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n-0001ca50: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0001ca60: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0001ca70: 2223 6266 6266 6266 2220 643d 224d 3134 \"#bfbfbf\" d=\"M14\n-0001ca80: 3537 2e37 2c2d 3531 392e 3837 4331 3431 57.7,-519.87C141\n-0001ca90: 372e 3138 2c2d 3439 342e 3035 2031 3332 7.18,-494.05 132\n-0001caa0: 372c 2d34 3237 2e32 3920 3133 3237 2c2d 7,-427.29 1327,-\n-0001cab0: 3334 342e 3739 2031 3332 372c 2d33 3434 344.79 1327,-344\n-0001cac0: 2e37 3920 3133 3237 2c2d 3334 342e 3739 .79 1327,-344.79\n-0001cad0: 2031 3332 372c 2d32 3739 2e39 3220 3133 1327,-279.92 13\n-0001cae0: 3237 2c2d 3234 352e 3739 2031 3333 322e 27,-245.79 1332.\n-0001caf0: 3635 2c2d 3233 312e 3738 2031 3331 322c 65,-231.78 1312,\n-0001cb00: 2d32 3034 2e36 3120 3132 3937 2e33 342c -204.61 1297.34,\n-0001cb10: 2d31 3835 2e33 3320 3132 3732 2e38 372c -185.33 1272.87,\n-0001cb20: 2d31 3733 2e31 3520 3132 3532 2e33 312c -173.15 1252.31,\n-0001cb30: 2d31 3635 2e38 3322 2f3e 0a3c 706f 6c79 -165.83\"/>.<poly\n-0001cb40: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n-0001cb50: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n-0001cb60: 6266 2220 706f 696e 7473 3d22 3132 3533 bf\" points=\"1253\n-0001cb70: 2e31 382c 2d31 3632 2e34 3320 3132 3432 .18,-162.43 1242\n-0001cb80: 2e35 392c 2d31 3632 2e36 3120 3132 3530 .59,-162.61 1250\n-0001cb90: 2e39 392c 2d31 3639 2e30 3720 3132 3533 .99,-169.07 1253\n-0001cba0: 2e31 382c 2d31 3632 2e34 3322 2f3e 0a3c .18,-162.43\"/>.<\n-0001cbb0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-0001cbc0: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n-0001cbd0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-0001cbe0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001cbf0: 6d61 6373 5f6e 626e 786d 202d 2d3e 0a3c macs_nbnxm -->.<\n-0001cc00: 6720 6964 3d22 6564 6765 3230 3222 2063 g id=\"edge202\" c\n-0001cc10: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-0001cc20: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-0001cc30: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-0001cc40: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-0001cc50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001cc60: 6e62 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 nbnxm...<\n-0001cd40: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n-0001cd90: 3c67 2069 643d 2265 6467 6531 3937 2220 .module_src_\n-0001cdc0: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-0001cdd0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-0001cde0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001cdf0: 5f74 6162 6c65 733c 2f74 6974 6c65 3e0a _tables.\n-0001ce00: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-0001ce80: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-0001cef0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..<\n-0001d310: 6720 6964 3d22 6564 6765 3230 3522 2063 g id=\"edge205\" c\n-0001d320: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001d340: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-0001d350: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-0001d360: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001d370: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n-0001d380: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001d390: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0001d3a0: 2220 643d 224d 3232 3734 2e39 382c 2d31 \" d=\"M2274.98,-1\n-0001d3b0: 3134 392e 3131 4332 3231 322e 3931 2c2d 149.11C2212.91,-\n-0001d3c0: 3131 3234 2e39 3120 3230 3538 2e39 352c 1124.91 2058.95,\n-0001d3d0: 2d31 3036 352e 3720 3139 3238 2c2d 3130 -1065.7 1928,-10\n-0001d3e0: 3231 2e39 3220 3138 3833 2e39 312c 2d31 21.92 1883.91,-1\n-0001d3f0: 3030 372e 3138 2031 3833 322e 3337 2c2d 007.18 1832.37,-\n-0001d400: 3939 322e 3034 2031 3739 392e 3731 2c2d 992.04 1799.71,-\n-0001d410: 3938 322e 3639 222f 3e0a 3c70 6f6c 7967 982.69\"/>.....module_src_gro\n-0001d510: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-0001d520: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-0001d530: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001d540: 7275 6e3c 2f74 6974 6c65 3e0a 3c70 6174 run......module_src_gr\n-0001d6c0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0001d6d0: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-0001d6e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001d6f0: 6d78 616e 613c 2f74 6974 6c65 3e0a 3c70 mxana......module_\n-0001d860: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-0001d870: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-0001d880: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001d890: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random</tit\n-0001d8a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0001d8b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-0001d8c0: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-0001d8d0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-0001d8e0: 3233 3533 2e33 392c 2d31 3135 342e 3243 2353.39,-1154.2C\n-0001d8f0: 3234 3533 2e32 392c 2d31 3134 312e 3335 2453.29,-1141.35\n-0001d900: 2032 3637 302e 3535 2c2d 3131 3037 2e31 2670.55,-1107.1\n-0001d910: 3820 3237 3133 2c2d 3130 3438 2e37 3920 8 2713,-1048.79 \n-0001d920: 3237 3230 2e30 322c 2d31 3033 392e 3133 2720.02,-1039.13\n-0001d930: 2032 3731 332e 322c 2d31 3033 332e 3836 2713.2,-1033.86\n-0001d940: 2032 3731 332c 2d31 3032 312e 3932 2032 2713,-1021.92 2\n-0001d950: 3731 302e 3738 2c2d 3838 382e 3537 2032 710.78,-888.57 2\n-0001d960: 3730 332c 2d38 3535 2e33 3820 3237 3033 703,-855.38 2703\n-0001d970: 2c2d 3732 322e 3031 2032 3730 332c 2d37 ,-722.01 2703,-7\n-0001d980: 3232 2e30 3120 3237 3033 2c2d 3732 322e 22.01 2703,-722.\n-0001d990: 3031 2032 3730 332c 2d36 3537 2e31 3420 01 2703,-657.14 \n-0001d9a0: 3237 3033 2c2d 3533 382e 3831 2032 3733 2703,-538.81 273\n-0001d9b0: 352e 3238 2c2d 3439 302e 3536 2032 3636 5.28,-490.56 266\n-0001d9c0: 382c 2d33 3933 2e32 3220 3236 3334 2e34 8,-393.22 2634.4\n-0001d9d0: 342c 2d33 3434 2e36 3620 3236 3036 2e35 4,-344.66 2606.5\n-0001d9e0: 322c 2d33 3530 2e34 3220 3235 3531 2c2d 2,-350.42 2551,-\n-0001d9f0: 3333 302e 3335 2032 3531 352e 3238 2c2d 330.35 2515.28,-\n-0001da00: 3331 372e 3433 2032 3431 312e 3934 2c2d 317.43 2411.94,-\n-0001da10: 3239 382e 3731 2032 3335 332e 3836 2c2d 298.71 2353.86,-\n-0001da20: 3238 382e 3735 222f 3e0a 3c70 6f6c 7967 288.75\"/>.<polyg\n-0001da30: 6f6e 2066 696c 6c3d 2262 6c61 636b 2220 on fill=\"black\" \n-0001da40: 7374 726f 6b65 3d22 626c 6163 6b22 2070 stroke=\"black\" p\n-0001da50: 6f69 6e74 733d 2232 3335 342e 3336 2c2d oints=\"2354.36,-\n-0001da60: 3238 352e 3238 2032 3334 332e 3931 2c2d 285.28 2343.91,-\n-0001da70: 3238 372e 3035 2032 3335 332e 3138 2c2d 287.05 2353.18,-\n-0001da80: 3239 322e 3138 2032 3335 342e 3336 2c2d 292.18 2354.36,-\n-0001da90: 3238 352e 3238 222f 3e0a 3c2f 673e 0a3c 285.28\"/>.</g>.<\n-0001daa0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001dab0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-0001dac0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-0001dad0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001dae0: 646f 6d64 6563 202d 2d3e 0a3c 6720 6964 domdec -->.<g id\n-0001daf0: 3d22 6564 6765 3230 3722 2063 6c61 7373 =\"edge207\" class\n-0001db00: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0001db10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001db20: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-0001db30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001db40: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0001db50: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec..<\n-0001dcd0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0001dce0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-0001dcf0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-0001dd00: 3131 3833 2e38 352c 2d34 3739 2e32 3220 1183.85,-479.22 \n-0001dd10: 3131 3933 2e33 332c 2d34 3734 2e35 2031 1193.33,-474.5 1\n-0001dd20: 3138 322e 3937 2c2d 3437 322e 3237 2031 182.97,-472.27 1\n-0001dd30: 3138 332e 3835 2c2d 3437 392e 3232 222f 183.85,-479.22\"/\n-0001dd40: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....module_src_gr\n-0001e010: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0001e020: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-0001e030: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n-0001e040: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n-0001e050: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001e060: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001e070: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001e080: 6179 3d22 352c 3222 2064 3d22 4d32 3336 ay=\"5,2\" d=\"M236\n-0001e090: 302e 3734 2c2d 3131 3538 2e35 3243 3234 0.74,-1158.52C24\n-0001e0a0: 3638 2e38 322c 2d31 3135 342e 3835 2032 68.82,-1154.85 2\n-0001e0b0: 3639 372e 3235 2c2d 3131 3433 2e34 3820 697.25,-1143.48 \n-0001e0c0: 3237 3639 2c2d 3131 3131 2e36 3620 3238 2769,-1111.66 28\n-0001e0d0: 3533 2e30 362c 2d31 3037 342e 3338 2032 53.06,-1074.38 2\n-0001e0e0: 3932 332c 2d31 3036 352e 3434 2032 3932 923,-1065.44 292\n-0001e0f0: 332c 2d39 3733 2e34 3920 3239 3233 2c2d 3,-973.49 2923,-\n-0001e100: 3937 332e 3439 2032 3932 332c 2d39 3733 973.49 2923,-973\n-0001e110: 2e34 3920 3239 3233 2c2d 3930 382e 3632 .49 2923,-908.62\n-0001e120: 2032 3932 332c 2d38 3235 2e32 2032 3934 2923,-825.2 294\n-0001e130: 332c 2d38 3035 2e34 3220 3239 3433 2c2d 3,-805.42 2943,-\n-0001e140: 3732 322e 3031 2032 3934 332c 2d37 3232 722.01 2943,-722\n-0001e150: 2e30 3120 3239 3433 2c2d 3732 322e 3031 .01 2943,-722.01\n-0001e160: 2032 3934 332c 2d31 3534 2e31 3820 3239 2943,-154.18 29\n-0001e170: 3433 2c2d 3834 2e37 3620 3234 3139 2e32 43,-84.76 2419.2\n-0001e180: 2c2d 3433 2e39 3120 3232 3632 2e36 372c ,-43.91 2262.67,\n-0001e190: 2d33 332e 3235 222f 3e0a 3c70 6f6c 7967 -33.25\"/>...<\n-0001e210: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001e220: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-0001e230: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-0001e240: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001e250: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->..\n-0001e280: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e290: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-0001e2a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001e2b0: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-0001e2c0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......module_\n-0001e4c0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-0001e4d0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-0001e4e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001e4f0: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm</titl\n-0001e500: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001e510: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-0001e520: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-0001e530: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0001e540: 4d32 3330 382e 3031 2c2d 3131 3437 2e34 M2308.01,-1147.4\n-0001e550: 3143 3233 3332 2e39 362c 2d31 3038 332e 1C2332.96,-1083.\n-0001e560: 3736 2032 3434 312e 3636 2c2d 3830 312e 76 2441.66,-801.\n-0001e570: 3039 2032 3431 362c 2d37 3730 2e34 3420 09 2416,-770.44 \n-0001e580: 3232 3737 2e38 392c 2d36 3035 2e34 3420 2277.89,-605.44 \n-0001e590: 3135 3436 2e39 312c 2d35 3935 2e37 3520 1546.91,-595.75 \n-0001e5a0: 3133 3631 2e36 392c 2d35 3935 2e39 3822 1361.69,-595.98\"\n-0001e5b0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-0001e5c0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0001e5d0: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-0001e5e0: 7473 3d22 3133 3631 2e35 322c 2d35 3932 ts=\"1361.52,-592\n-0001e5f0: 2e34 3820 3133 3531 2e35 332c 2d35 3936 .48 1351.53,-596\n-0001e600: 2e30 3120 3133 3631 2e35 332c 2d35 3939 .01 1361.53,-599\n-0001e610: 2e34 3820 3133 3631 2e35 322c 2d35 3932 .48 1361.52,-592\n-0001e620: 2e34 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d .48\"/>.</g>.<!--\n-0001e630: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-0001e640: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-0001e650: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001e660: 5f73 7263 5f67 726f 6d61 6373 5f66 6674 _src_gromacs_fft\n-0001e670: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-0001e680: 3231 3722 2063 6c61 7373 3d22 6564 6765 217\" class=\"edge\n-0001e690: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-0001e6a0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0001e6b0: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-0001e6c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001e6d0: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft</title\n-0001e6e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001e6f0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-0001e700: 6662 6622 2064 3d22 4d32 3336 302e 3238 fbf\" d=\"M2360.28\n-0001e710: 2c2d 3131 3537 2e39 3443 3234 3539 2e33 ,-1157.94C2459.3\n-0001e720: 392c 2d31 3135 332e 3436 2032 3635 382e 9,-1153.46 2658.\n-0001e730: 3332 2c2d 3131 3431 2e30 3320 3237 3231 32,-1141.03 2721\n-0001e740: 2c2d 3131 3131 2e36 3620 3237 3537 2e36 ,-1111.66 2757.6\n-0001e750: 382c 2d31 3039 342e 3437 2032 3736 392e 8,-1094.47 2769.\n-0001e760: 3033 2c2d 3130 3835 2e31 2032 3738 372c 03,-1085.1 2787,\n-0001e770: 2d31 3034 382e 3739 2032 3830 332e 3231 -1048.79 2803.21\n-0001e780: 2c2d 3130 3136 2e30 3520 3238 3233 2c2d ,-1016.05 2823,-\n-0001e790: 3735 382e 3533 2032 3832 332c 2d37 3232 758.53 2823,-722\n-0001e7a0: 2e30 3120 3238 3233 2c2d 3732 322e 3031 .01 2823,-722.01\n-0001e7b0: 2032 3832 332c 2d37 3232 2e30 3120 3238 2823,-722.01 28\n-0001e7c0: 3233 2c2d 3635 372e 3134 2032 3832 332c 23,-657.14 2823,\n-0001e7d0: 2d35 3733 2e37 3220 3238 3033 2c2d 3535 -573.72 2803,-55\n-0001e7e0: 332e 3934 2032 3830 332c 2d34 3730 2e35 3.94 2803,-470.5\n-0001e7f0: 3320 3238 3033 2c2d 3437 302e 3533 2032 3 2803,-470.53 2\n-0001e800: 3830 332c 2d34 3730 2e35 3320 3238 3033 803,-470.53 2803\n-0001e810: 2c2d 3334 322e 3739 2032 3830 332c 2d33 ,-342.79 2803,-3\n-0001e820: 3035 2e39 3420 3237 3838 2e38 312c 2d32 05.94 2788.81,-2\n-0001e830: 3635 2e30 3620 3237 3738 2e37 372c 2d32 65.06 2778.77,-2\n-0001e840: 3430 2e37 3422 2f3e 0a3c 706f 6c79 676f 40.74\"/>.<polygo\n-0001e850: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n-0001e860: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0001e870: 2220 706f 696e 7473 3d22 3237 3831 2e39 \" points=\"2781.9\n-0001e880: 322c 2d32 3339 2e32 2032 3737 342e 3737 2,-239.2 2774.77\n-0001e890: 2c2d 3233 312e 3338 2032 3737 352e 3438 ,-231.38 2775.48\n-0001e8a0: 2c2d 3234 312e 3935 2032 3738 312e 3932 ,-241.95 2781.92\n-0001e8b0: 2c2d 3233 392e 3222 2f3e 0a3c 2f67 3e0a ,-239.2\"/>.</g>.\n-0001e8c0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-0001e8d0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-0001e8e0: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-0001e8f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001e900: 5f6c 6973 7465 645f 666f 7263 6573 202d _listed_forces -\n-0001e910: 2d3e 0a3c 6720 6964 3d22 6564 6765 3230 ->.<g id=\"edge20\n-0001e920: 3622 2063 6c61 7373 3d22 6564 6765 223e 6\" class=\"edge\">\n-0001e930: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0001e940: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n-0001e950: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n-0001e960: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001e970: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-0001e980: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....<\n-0001eb40: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001eb50: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-0001eb60: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-0001eb70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001eb80: 6577 616c 6420 2d2d 3e0a 3c67 2069 643d ewald -->..m\n-0001ebb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001ebc0: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n-0001ebd0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001ebe0: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-0001ebf0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n-0001ee10: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001ee20: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-0001ee30: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001ee40: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd</titl\n-0001ee50: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001ee60: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-0001ee70: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-0001ee80: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0001ee90: 4d32 3234 342e 3037 2c2d 3131 3539 2e39 M2244.07,-1159.9\n-0001eea0: 3843 3139 3631 2e37 312c 2d31 3135 392e 8C1961.71,-1159.\n-0001eeb0: 3233 2037 3538 2e30 332c 2d31 3135 332e 23 758.03,-1153.\n-0001eec0: 3537 2036 3931 2c2d 3131 3131 2e36 3620 57 691,-1111.66 \n-0001eed0: 3633 382e 3636 2c2d 3130 3738 2e39 3420 638.66,-1078.94 \n-0001eee0: 3634 342e 3435 2c2d 3130 3436 2e33 3820 644.45,-1046.38 \n-0001eef0: 3633 322c 2d39 3835 2e39 3220 3631 322e 632,-985.92 612.\n-0001ef00: 3639 2c2d 3839 322e 3131 2036 3639 2e36 69,-892.11 669.6\n-0001ef10: 332c 2d38 3537 2e31 3820 3632 392c 2d37 3,-857.18 629,-7\n-0001ef20: 3730 2e34 3420 3631 382e 3537 2c2d 3734 70.44 618.57,-74\n-0001ef30: 382e 3138 2035 3937 2e38 2c2d 3735 362e 8.18 597.8,-756.\n-0001ef40: 3533 2035 3837 2c2d 3733 342e 3434 2035 53 587,-734.44 5\n-0001ef50: 3639 2e34 372c 2d36 3938 2e35 3920 3537 69.47,-698.59 57\n-0001ef60: 302e 3235 2c2d 3638 322e 3136 2035 3834 0.25,-682.16 584\n-0001ef70: 2c2d 3634 342e 3720 3632 312e 3837 2c2d ,-644.7 621.87,-\n-0001ef80: 3534 312e 3531 2036 3437 2e35 392c 2d35 541.51 647.59,-5\n-0001ef90: 3038 2e38 3920 3734 342c 2d34 3536 2e30 08.89 744,-456.0\n-0001efa0: 3920 3739 382e 3637 2c2d 3432 362e 3135 9 798.67,-426.15\n-0001efb0: 2039 3834 2e35 392c 2d34 3133 2e34 3720 984.59,-413.47 \n-0001efc0: 3130 3634 2e32 372c 2d34 3039 2e33 3222 1064.27,-409.32\"\n-0001efd0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-0001efe0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0001eff0: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-0001f000: 7473 3d22 3130 3634 2e35 322c 2d34 3132 ts=\"1064.52,-412\n-0001f010: 2e38 3220 3130 3734 2e33 332c 2d34 3038 .82 1074.33,-408\n-0001f020: 2e38 3220 3130 3634 2e31 372c 2d34 3035 .82 1064.17,-405\n-0001f030: 2e38 3320 3130 3634 2e35 322c 2d34 3132 .83 1064.52,-412\n-0001f040: 2e38 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .82\"/>.</g>.<!--\n-0001f050: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-0001f060: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-0001f070: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001f080: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0001f090: 756e 7574 696c 6974 7920 2d2d 3e0a 3c67 unutility -->.<g\n-0001f0a0: 2069 643d 2265 6467 6532 3133 2220 636c id=\"edge213\" cl\n-0001f0b0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-0001f0c0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0001f0d0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0001f0e0: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-0001f0f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001f100: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility</tit\n-0001f110: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0001f120: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0001f130: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-0001f140: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0001f150: 224d 3232 3434 2e30 372c 2d31 3136 302e \"M2244.07,-1160.\n-0001f160: 3139 4331 3935 372e 3533 2c2d 3131 3630 19C1957.53,-1160\n-0001f170: 2e34 3320 3732 302e 3836 2c2d 3131 3538 .43 720.86,-1158\n-0001f180: 2e37 3320 3635 352c 2d31 3131 312e 3636 .73 655,-1111.66\n-0001f190: 2035 3333 2e35 392c 2d31 3032 342e 3839 533.59,-1024.89\n-0001f1a0: 2035 3633 2e36 352c 2d39 3434 2e31 3420 563.65,-944.14 \n-0001f1b0: 3533 372c 2d37 3937 2e33 3120 3439 382e 537,-797.31 498.\n-0001f1c0: 3639 2c2d 3538 362e 3235 2035 3435 2e35 69,-586.25 545.5\n-0001f1d0: 322c 2d35 3132 2e33 3820 3635 392c 2d33 2,-512.38 659,-3\n-0001f1e0: 3330 2e33 3520 3637 382e 3935 2c2d 3239 30.35 678.95,-29\n-0001f1f0: 382e 3334 2036 3832 2e36 372c 2d32 3835 8.34 682.67,-285\n-0001f200: 2e31 3320 3731 362c 2d32 3637 2e34 3820 .13 716,-267.48 \n-0001f210: 3736 342e 3934 2c2d 3234 312e 3537 2039 764.94,-241.57 9\n-0001f220: 3230 2e33 382c 2d32 3237 2e39 3520 3130 20.38,-227.95 10\n-0001f230: 3034 2e39 332c 2d32 3232 2e32 3922 2f3e 04.93,-222.29\"/>\n-0001f240: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-0001f250: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-0001f260: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-0001f270: 3d22 3130 3035 2e33 372c 2d32 3235 2e37 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6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n-0001f370: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001f380: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001f390: 3d22 2362 6662 6662 6622 2064 3d22 4d32 =\"#bfbfbf\" d=\"M2\n-0001f3a0: 3234 352e 3534 2c2d 3131 3538 2e31 3243 245.54,-1158.12C\n-0001f3b0: 3139 3830 2e39 382c 2d31 3134 382e 3633 1980.98,-1148.63\n-0001f3c0: 2038 3933 2c2d 3131 3035 2e34 3320 3839 893,-1105.43 89\n-0001f3d0: 332c 2d31 3033 362e 3336 2038 3933 2c2d 3,-1036.36 893,-\n-0001f3e0: 3130 3336 2e33 3620 3839 332c 2d31 3033 1036.36 893,-103\n-0001f3f0: 362e 3336 2038 3933 2c2d 3930 382e 3632 6.36 893,-908.62\n-0001f400: 2038 3933 2c2d 3738 302e 3837 2031 3034 893,-780.87 104\n-0001f410: 352e 3538 2c2d 3835 372e 3937 2031 3135 5.58,-857.97 115\n-0001f420: 382c 2d37 3937 2e33 3120 3131 3930 2e32 8,-797.31 1190.2\n-0001f430: 322c 2d37 3739 2e39 3320 3132 3234 2e38 2,-779.93 1224.8\n-0001f440: 342c 2d37 3535 2e37 3120 3132 3436 2e39 4,-755.71 1246.9\n-0001f450: 322c 2d37 3339 2e34 3722 2f3e 0a3c 706f 2,-739.47\"/>.<po\n-0001f460: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n-0001f470: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n-0001f480: 6266 6266 2220 706f 696e 7473 3d22 3132 bfbf\" points=\"12\n-0001f490: 3439 2e30 372c 2d37 3432 2e32 3420 3132 49.07,-742.24 12\n-0001f4a0: 3535 2e30 312c 2d37 3333 2e34 3720 3132 55.01,-733.47 12\n-0001f4b0: 3434 2e39 2c2d 3733 362e 3632 2031 3234 44.9,-736.62 124\n-0001f4c0: 392e 3037 2c2d 3734 322e 3234 222f 3e0a 9.07,-742.24\"/>.\n-0001f4d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0001f4e0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0001f4f0: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-0001f500: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001f510: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-0001f520: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n-0001f530: 6532 3034 2220 636c 6173 733d 2265 6467 e204\" class=\"edg\n-0001f540: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-0001f550: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001f560: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-0001f570: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001f580: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n-0001f590: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne......modul\n-0001f830: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001f840: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-0001f850: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001f860: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-0001f870: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh</title\n-0001f880: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001f890: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-0001f8a0: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-0001f8b0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-0001f8c0: 3233 3033 2e38 372c 2d31 3134 372e 3631 2303.87,-1147.61\n-0001f8d0: 4332 3330 372e 3632 2c2d 3130 3933 2e34 C2307.62,-1093.4\n-0001f8e0: 3220 3233 3232 2e35 342c 2d38 3738 2e31 2 2322.54,-878.1\n-0001f8f0: 2032 3332 372e 3434 2c2d 3830 372e 3436 2327.44,-807.46\n-0001f900: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0001f910: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n-0001f920: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n-0001f930: 6e74 733d 2232 3333 302e 3933 2c2d 3830 nts=\"2330.93,-80\n-0001f940: 372e 3632 2032 3332 382e 3133 2c2d 3739 7.62 2328.13,-79\n-0001f950: 372e 3431 2032 3332 332e 3935 2c2d 3830 7.41 2323.95,-80\n-0001f960: 372e 3134 2032 3333 302e 3933 2c2d 3830 7.14 2330.93,-80\n-0001f970: 372e 3632 222f 3e0a 3c2f 673e 0a3c 212d 7.62\"/>.</g>.<!-\n-0001f980: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0001f990: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-0001f9a0: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-0001f9b0: 655f 7372 635f 7465 7374 7574 696c 7320 e_src_testutils \n-0001f9c0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n-0001f9d0: 3230 2220 636c 6173 733d 2265 6467 6522 20\" class=\"edge\"\n-0001f9e0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0001f9f0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-0001fa00: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-0001fa10: 743b 6d6f 6475 6c65 5f73 7263 5f74 6573 t;module_src_tes\n-0001fa20: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n-0001fa30: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001fa40: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-0001fa50: 224d 3232 3434 2e36 322c 2d31 3135 392e \"M2244.62,-1159.\n-0001fa60: 3638 4331 3936 342e 3433 2c2d 3131 3537 68C1964.43,-1157\n-0001fa70: 2e35 3320 3736 342e 3238 2c2d 3131 3436 .53 764.28,-1146\n-0001fa80: 2e33 3620 3630 312c 2d31 3131 312e 3636 .36 601,-1111.66\n-0001fa90: 2035 3134 2e39 372c 2d31 3039 332e 3338 514.97,-1093.38\n-0001faa0: 2034 3138 2c2d 3131 3234 2e33 3120 3431 418,-1124.31 41\n-0001fab0: 382c 2d31 3033 362e 3336 2034 3138 2c2d 8,-1036.36 418,-\n-0001fac0: 3130 3336 2e33 3620 3431 382c 2d31 3033 1036.36 418,-103\n-0001fad0: 362e 3336 2034 3138 2c2d 3834 352e 3735 6.36 418,-845.75\n-0001fae0: 2034 3138 2c2d 3831 312e 3720 3432 302e 418,-811.7 420.\n-0001faf0: 3934 2c2d 3739 392e 3937 2034 3034 2c2d 94,-799.97 404,-\n-0001fb00: 3737 302e 3434 2033 3936 2e38 332c 2d37 770.44 396.83,-7\n-0001fb10: 3537 2e39 3520 3338 352e 3231 2c2d 3734 57.95 385.21,-74\n-0001fb20: 372e 3131 2033 3734 2e34 312c 2d37 3338 7.11 374.41,-738\n-0001fb30: 2e38 3822 2f3e 0a3c 706f 6c79 676f 6e20 .88\"/>.....mod\n-0001fc10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001fc20: 7461 626c 6573 2623 3435 3b26 6774 3b6d tables->m\n-0001fc30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001fc40: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-0001fc50: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_grom\n-0001fe30: 6163 735f 7461 626c 6573 2623 3435 3b26 acs_tables-&\n-0001fe40: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001fe50: 6f6d 6163 735f 6d64 7370 616e 3c2f 7469 omacs_mdspan..\n-0001ff10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...<\n-0001ffd0: 6720 6964 3d22 6564 6765 3232 3322 2063 g id=\"edge223\" c\n-0001ffe0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00020000: 726f 6d61 6373 5f74 6162 6c65 7326 2334 romacs_tables\n-00020010: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00020020: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-00020030: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n-000201f0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-00020200: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n-00020210: 6e73 2623 3435 3b26 6774 3b6d 6f64 756c ns->modul\n-00020220: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00020230: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......modul\n-000205e0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-000205f0: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n-00020600: 6e73 2623 3435 3b26 6774 3b6d 6f64 756c ns->modul\n-00020610: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-00020620: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline</title\n-00020630: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00020640: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00020650: 6663 6322 2064 3d22 4d32 3635 302e 3136 fcc\" d=\"M2650.16\n-00020660: 2c2d 3130 3232 2e31 3943 3236 3632 2e33 ,-1022.19C2662.3\n-00020670: 372c 2d31 3031 332e 3034 2032 3637 382e 7,-1013.04 2678.\n-00020680: 3731 2c2d 3939 392e 3735 2032 3639 312c 71,-999.75 2691,\n-00020690: 2d39 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699.68,-99.74 16\n-00020780: 3537 2e32 362c 2d39 372e 3132 222f 3e0a 57.26,-97.12\"/>.\n-00020790: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n-000207a0: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n-000207b0: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n-000207c0: 2231 3635 372e 332c 2d39 332e 3632 2031 \"1657.3,-93.62 1\n-000207d0: 3634 372e 312c 2d39 362e 3439 2031 3635 647.1,-96.49 165\n-000207e0: 362e 3837 2c2d 3130 302e 3631 2031 3635 6.87,-100.61 165\n-000207f0: 372e 332c 2d39 332e 3632 222f 3e0a 3c2f 7.3,-93.62\"/>.</\n-00020800: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00020810: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00020820: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00020830: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n-00020840: 7761 7265 202d 2d3e 0a3c 6720 6964 3d22 ware -->.<g id=\"\n-00020850: 6564 6765 3233 3422 2063 6c61 7373 3d22 edge234\" class=\"\n-00020860: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00020870: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00020880: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n-00020890: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000208a0: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware</titl\n-000208b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000208c0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n-000208d0: 2220 643d 224d 3136 3436 2e33 332c 2d32 \" d=\"M1646.33,-2\n-000208e0: 3637 2e36 4331 3633 342e 3934 2c2d 3234 67.6C1634.94,-24\n-000208f0: 362e 3537 2031 3631 312e 3632 2c2d 3230 6.57 1611.62,-20\n-00020900: 332e 3439 2031 3539 372e 3534 2c2d 3137 3.49 1597.54,-17\n-00020910: 372e 3439 222f 3e0a 3c70 6f6c 7967 6f6e 7.49\"/>.<polygon\n-00020920: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-00020930: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-00020940: 2231 3630 302e 3438 2c2d 3137 352e 3537 \"1600.48,-175.57\n-00020950: 2031 3539 322e 3634 2c2d 3136 382e 3434 1592.64,-168.44\n-00020960: 2031 3539 342e 3333 2c2d 3137 382e 3920 1594.33,-178.9 \n-00020970: 3136 3030 2e34 382c 2d31 3735 2e35 3722 1600.48,-175.57\"\n-00020980: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-00020990: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000209a0: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n-000209b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000209c0: 5f67 7075 5f75 7469 6c73 202d 2d3e 0a3c _gpu_utils -->.<\n-000209d0: 6720 6964 3d22 6564 6765 3232 3922 2063 g id=\"edge229\" c\n-000209e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-000209f0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00020a00: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+00010650: 3134 3339 2e35 332c 2d34 3637 2e39 3243 1439.53,-467.92C\n+00010660: 3133 3737 2e30 362c 2d34 3635 2e39 3220 1377.06,-465.92 \n+00010670: 3132 3332 2e33 312c 2d34 3537 2e32 3820 1232.31,-457.28 \n+00010680: 3131 3137 2e35 362c 2d34 3230 2e30 3920 1117.56,-420.09 \n+00010690: 3130 3734 2e31 362c 2d34 3036 2e30 3220 1074.16,-406.02 \n+000106a0: 3130 3238 2e33 342c 2d33 3738 2e39 3620 1028.34,-378.96 \n+000106b0: 3130 3031 2e31 322c 2d33 3631 2e34 222f 1001.12,-361.4\"/\n+000106c0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+000106d0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+000106e0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+000106f0: 733d 2231 3030 322e 3932 2c2d 3335 382e s=\"1002.92,-358.\n+00010700: 3339 2039 3932 2e36 332c 2d33 3535 2e38 39 992.63,-355.8\n+00010710: 3420 3939 392e 3038 2c2d 3336 342e 3235 4 999.08,-364.25\n+00010720: 2031 3030 322e 3932 2c2d 3335 382e 3339 1002.92,-358.39\n+00010730: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00010740: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010750: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00010760: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010770: 735f 6770 755f 7574 696c 7320 2d2d 3e0a s_gpu_utils -->.\n+00010780: 3c67 2069 643d 2265 6467 6531 3038 2220 <g id=\"edge108\" \n+00010790: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+000107a0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+000107b0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+000107c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000107d0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+000107e0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls......m\n+00010990: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000109a0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+000109b0: 6f72 3c2f 7469 746c 653e 0a3c 6720 6964 or..\n+00010a30: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .modularsimu\n+00010af0: 6c61 746f 723c 2f74 6578 743e 0a3c 2f61 lator......m\n+00010b80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010b90: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00010ba0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00010bb0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+00010bc0: 746f 723c 2f74 6974 6c65 3e0a 3c70 6174 tor......modul\n+00010d10: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00010d20: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00010d30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+00010d40: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec....<\n+00010e60: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00010e70: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00010e80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00010e90: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+00010ea0: 3e0a 3c67 2069 643d 2265 6467 6539 3722 >..<\n+00010ec0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00010ed0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+00010ee0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00010ef0: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n+00010f00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....\n+00011020: 3c67 2069 643d 2265 6467 6539 3522 2063 .module_src_g\n+00011050: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00011060: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00011070: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib......module\n+00011290: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+000112a0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+000112b0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+000112c0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio...\n+00011440: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+000114b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000114c0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000114d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000114e0: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n+000114f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00011500: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00011510: 3d22 2332 3832 6663 6322 2064 3d22 4d31 =\"#282fcc\" d=\"M1\n+00011520: 3438 392e 3637 2c2d 3438 302e 3432 4331 489.67,-480.42C1\n+00011530: 3530 332e 3637 2c2d 3438 392e 3135 2031 503.67,-489.15 1\n+00011540: 3532 322e 3337 2c2d 3530 322e 3132 2031 522.37,-502.12 1\n+00011550: 3533 362e 3535 2c2d 3531 322e 3739 222f 536.55,-512.79\"/\n+00011560: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00011570: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00011580: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+00011590: 733d 2231 3533 342e 3635 2c2d 3531 352e s=\"1534.65,-515.\n+000115a0: 3734 2031 3534 342e 3731 2c2d 3531 392e 74 1544.71,-519.\n+000115b0: 3038 2031 3533 382e 3932 2c2d 3531 302e 08 1538.92,-510.\n+000115c0: 3220 3135 3334 2e36 352c 2d35 3135 2e37 2 1534.65,-515.7\n+000115d0: 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 4\"/>.</g>.<!-- m\n+000115e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000115f0: 735f 7377 6170 202d 2d3e 0a3c 6720 6964 s_swap -->.<g id\n+00011600: 3d22 6e6f 6465 3339 2220 636c 6173 733d =\"node39\" class=\n+00011610: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n+00011620: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00011630: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n+00011640: 6720 6964 3d22 615f 6e6f 6465 3339 223e g id=\"a_node39\">\n+00011650: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..swap......module_src_gr\n+000117e0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+000117f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00011800: 726f 6d61 6373 5f73 7761 703c 2f74 6974 romacs_swap.....\n+00011930: 3c67 2069 643d 226e 6f64 6534 3422 2063 .module_src_g\n+00011960: 726f 6d61 6373 5f70 756c 6c69 6e67 3c2f romacs_pulling..\n+000119d0: 3c74 6578 7420 7465 7874 2d61 6e63 686f pull\n+00011a30: 696e 673c 2f74 6578 743e 0a3c 2f67 3e0a ing..\n+00011a40: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+00011ab0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00011ac0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00011ad0: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+00011ae0: 6c6c 696e 673c 2f74 6974 6c65 3e0a 3c70 lling...<\n+00011c10: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+00011c80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00011c90: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00011ca0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011cb0: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n+00011cc0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_grom\n+00011e30: 6163 735f 6e62 6e78 6d3c 2f74 6974 6c65 acs_nbnxm.\n+00011ea0: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..nbnxm......module\n+00011fe0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00011ff0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00012000: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+00012010: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm...<\n+00012140: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n+000121c0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+000121d0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+000121e0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+000121f0: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n+00012200: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00012210: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00012220: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00012230: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00012240: 2220 643d 224d 3134 3431 2e34 2c2d 3437 \" d=\"M1441.4,-47\n+00012250: 342e 3236 4331 3330 312e 3036 2c2d 3439 4.26C1301.06,-49\n+00012260: 322e 3234 2036 3935 2e36 342c 2d35 3639 2.24 695.64,-569\n+00012270: 2e37 3920 3534 302e 3736 2c2d 3538 392e .79 540.76,-589.\n+00012280: 3633 222f 3e0a 3c70 6f6c 7967 6f6e 2066 63\"/>.<polygon f\n+00012290: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+000122a0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+000122b0: 6f69 6e74 733d 2235 3339 2e38 372c 2d35 oints=\"539.87,-5\n+000122c0: 3836 2e32 3120 3533 302e 342c 2d35 3930 86.21 530.4,-590\n+000122d0: 2e39 3620 3534 302e 3736 2c2d 3539 332e .96 540.76,-593.\n+000122e0: 3136 2035 3339 2e38 372c 2d35 3836 2e32 16 539.87,-586.2\n+000122f0: 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 1\"/>.</g>.<!-- m\n+00012300: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012310: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n+00012320: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00012330: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n+00012340: 6172 6520 2d2d 3e0a 3c67 2069 643d 2265 are -->.<g id=\"e\n+00012350: 6467 6531 3232 2220 636c 6173 733d 2265 dge122\" class=\"e\n+00012360: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00012370: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00012380: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n+00012390: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000123a0: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n+000123b0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......m\n+00012580: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012590: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n+000125a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000125b0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+000125c0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......\n+000127a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000127b0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+000127c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000127d0: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+000127e0: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils..\n+00012940: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+00012d60: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n+00012d70: 7465 645f 666f 7263 6573 2623 3435 3b26 ted_forces-&\n+00012d80: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00012d90: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n+00012da0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00012db0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00012dc0: 6266 6266 6266 2220 643d 224d 3637 392e bfbfbf\" d=\"M679.\n+00012dd0: 3232 2c2d 3134 392e 3732 4337 3037 2e36 22,-149.72C707.6\n+00012de0: 322c 2d31 3437 2e31 3220 3734 342e 3636 2,-147.12 744.66\n+00012df0: 2c2d 3134 332e 3933 2037 3737 2e35 362c ,-143.93 777.56,\n+00012e00: 2d31 3431 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3734 312e 3534 2c2d 3239 392e 3737 2038 741.54,-299.77 8\n+00012fe0: 3233 2e35 362c 2d33 3537 2e32 3220 3130 23.56,-357.22 10\n+00012ff0: 3338 2e34 342c 2d35 3037 2e37 3320 3133 38.44,-507.73 13\n+00013000: 3636 2e35 352c 2d35 3239 2e33 3120 3134 66.55,-529.31 14\n+00013010: 3938 2e35 372c 2d35 3331 2e36 222f 3e0a 98.57,-531.6\"/>.\n+00013020: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00013030: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+00013040: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+00013050: 2231 3439 382e 3831 2c2d 3533 352e 3131 \"1498.81,-535.11\n+00013060: 2031 3530 382e 3835 2c2d 3533 312e 3735 1508.85,-531.75\n+00013070: 2031 3439 382e 392c 2d35 3238 2e31 3120 1498.9,-528.11 \n+00013080: 3134 3938 2e38 312c 2d35 3335 2e31 3122 1498.81,-535.11\"\n+00013090: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+000130a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000130b0: 7461 626c 6573 202d 2d3e 0a3c 6720 6964 tables -->.<g id\n+000130c0: 3d22 6e6f 6465 3338 2220 636c 6173 733d =\"node38\" class=\n+000130d0: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n+000130e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000130f0: 735f 7461 626c 6573 3c2f 7469 746c 653e s_tables\n+00013100: 0a3c 6720 6964 3d22 615f 6e6f 6465 3338 ...tables\n+00013220: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+00013230: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n+000132b0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+000132c0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000132d0: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+000132e0: 6c65 733c 2f74 6974 6c65 3e0a 3c70 6174 les......module\n+00013450: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n+00013460: 7465 645f 666f 7263 6573 2623 3435 3b26 ted_forces-&\n+00013470: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00013480: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm</tit\n+00013490: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000134a0: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+000134b0: 6422 2064 3d22 4d36 3433 2e36 2c2d 3136 d\" d=\"M643.6,-16\n+000134c0: 382e 3331 4336 3837 2e36 2c2d 3232 342e 8.31C687.6,-224.\n+000134d0: 3537 2038 3435 2e38 382c 2d34 3538 2e33 57 845.88,-458.3\n+000134e0: 3820 3837 362e 3536 2c2d 3438 322e 3936 8 876.56,-482.96\n+000134f0: 2031 3034 322e 3036 2c2d 3631 352e 3537 1042.06,-615.57\n+00013500: 2031 3239 322e 3831 2c2d 3638 362e 3637 1292.81,-686.67\n+00013510: 2031 3338 362e 3039 2c2d 3731 302e 3633 1386.09,-710.63\n+00013520: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00013530: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" stroke=\"\n+00013540: 7265 6422 2070 6f69 6e74 733d 2231 3338 red\" points=\"138\n+00013550: 352e 3335 2c2d 3731 342e 3035 2031 3339 5.35,-714.05 139\n+00013560: 352e 3931 2c2d 3731 332e 3132 2031 3338 5.91,-713.12 138\n+00013570: 372e 3038 2c2d 3730 372e 3236 2031 3338 7.08,-707.26 138\n+00013580: 352e 3335 2c2d 3731 342e 3035 222f 3e0a 5.35,-714.05\"/>.\n+00013590: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+000135a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 696d _src_gromacs_mim\n+000135b0: 6963 2623 3435 3b26 6774 3b6d 6f64 756c ic->modul\n+000135c0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000135d0: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n+000135e0: 6467 6531 3235 2220 636c 6173 733d 2265 dge125\" class=\"e\n+000135f0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00013600: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00013610: 6d69 6d69 6326 2334 353b 2667 743b 6d6f mimic->mo\n+00013620: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00013630: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+00013640: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00013650: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00013660: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00013670: 6179 3d22 352c 3222 2064 3d22 4d31 3535 ay=\"5,2\" d=\"M155\n+00013680: 342e 3432 2c2d 3432 302e 3033 4331 3534 4.42,-420.03C154\n+00013690: 372c 2d34 3336 2e35 2031 3533 312e 382c 7,-436.5 1531.8,\n+000136a0: 2d34 3635 2e35 3720 3135 3130 2e35 362c -465.57 1510.56,\n+000136b0: 2d34 3832 2e39 3620 3134 3138 2e34 322c -482.96 1418.42,\n+000136c0: 2d35 3538 2e33 3820 3133 3730 2e38 2c2d -558.38 1370.8,-\n+000136d0: 3533 342e 3435 2031 3236 312e 3536 2c2d 534.45 1261.56,-\n+000136e0: 3538 312e 3833 2031 3233 352e 3837 2c2d 581.83 1235.87,-\n+000136f0: 3539 322e 3937 2031 3233 302e 352c 2d35 592.97 1230.5,-5\n+00013700: 3938 2e31 3420 3132 3034 2e35 362c 2d36 98.14 1204.56,-6\n+00013710: 3038 2e37 2031 3136 382e 352c 2d36 3233 08.7 1168.5,-623\n+00013720: 2e33 3920 3131 3236 2e31 322c 2d36 3337 .39 1126.12,-637\n+00013730: 2e36 3520 3130 3937 2e35 312c 2d36 3436 .65 1097.51,-646\n+00013740: 2e38 3422 2f3e 0a3c 706f 6c79 676f 6e20 .84\"/>.....module_\n+00013830: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+00013840: 6426 2334 353b 2667 743b 6d6f 6475 6c65 d->module\n+00013850: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00013860: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware...\n+00013940: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+000139b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000139c0: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n+000139d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000139e0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+000139f0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00013a00: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00013a10: 2220 643d 224d 3134 3230 2e38 332c 2d39 \" d=\"M1420.83,-9\n+00013a20: 3834 2e31 3643 3134 3330 2e30 332c 2d39 84.16C1430.03,-9\n+00013a30: 3932 2e34 3220 3134 3431 2e33 352c 2d31 92.42 1441.35,-1\n+00013a40: 3030 342e 3131 2031 3435 302e 3032 2c2d 004.11 1450.02,-\n+00013a50: 3130 3134 2e31 3322 2f3e 0a3c 706f 6c79 1014.13\"/>.<poly\n+00013a60: 676f 6e20 6669 6c6c 3d22 7265 6422 2073 gon fill=\"red\" s\n+00013a70: 7472 6f6b 653d 2272 6564 2220 706f 696e troke=\"red\" poin\n+00013a80: 7473 3d22 3134 3437 2e35 2c2d 3130 3136 ts=\"1447.5,-1016\n+00013a90: 2e35 3720 3134 3536 2e35 372c 2d31 3032 .57 1456.57,-102\n+00013aa0: 322e 3034 2031 3435 322e 3839 2c2d 3130 2.04 1452.89,-10\n+00013ab0: 3132 2e31 2031 3434 372e 352c 2d31 3031 12.1 1447.5,-101\n+00013ac0: 362e 3537 222f 3e0a 3c2f 673e 0a3c 212d 6.57\"/>.</g>.<!-\n+00013ad0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00013ae0: 6d61 6373 5f65 7761 6c64 2623 3435 3b26 macs_ewald-&\n+00013af0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00013b00: 6f6d 6163 735f 6666 7420 2d2d 3e0a 3c67 omacs_fft -->.<g\n+00013b10: 2069 643d 2265 6467 6531 3237 2220 636c id=\"edge127\" cl\n+00013b20: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00013b30: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00013b40: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+00013b50: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00013b60: 726f 6d61 6373 5f66 6674 3c2f 7469 746c romacs_fft</titl\n+00013b70: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00013b80: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00013b90: 2220 643d 224d 3133 3738 2e38 382c 2d39 \" d=\"M1378.88,-9\n+00013ba0: 3637 2e31 3143 3133 3133 2e33 322c 2d39 67.11C1313.32,-9\n+00013bb0: 3536 2e33 3520 3131 3434 2e33 2c2d 3932 56.35 1144.3,-92\n+00013bc0: 382e 3632 2031 3037 302e 3233 2c2d 3931 8.62 1070.23,-91\n+00013bd0: 362e 3437 222f 3e0a 3c70 6f6c 7967 6f6e 6.47\"/>.<polygon\n+00013be0: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n+00013bf0: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n+00013c00: 2231 3037 302e 3435 2c2d 3931 322e 3936 \"1070.45,-912.96\n+00013c10: 2031 3036 302e 3031 2c2d 3931 342e 3739 1060.01,-914.79\n+00013c20: 2031 3036 392e 3332 2c2d 3931 392e 3837 1069.32,-919.87\n+00013c30: 2031 3037 302e 3435 2c2d 3931 322e 3936 1070.45,-912.96\n+00013c40: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00013c50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00013c60: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n+00013c70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00013c80: 735f 6770 755f 7574 696c 7320 2d2d 3e0a s_gpu_utils -->.\n+00013c90: 3c67 2069 643d 2265 6467 6531 3236 2220 <g id=\"edge126\" \n+00013ca0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00013cb0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00013cc0: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n+00013cd0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00013ce0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+00013cf0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls..<\n+00013d90: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+00013da0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+00013db0: 706f 696e 7473 3d22 3133 3831 2e36 312c points=\"1381.61,\n+00013dc0: 2d38 3033 2e36 2031 3337 332e 3131 2c2d -803.6 1373.11,-\n+00013dd0: 3739 372e 3237 2031 3337 352e 3831 2c2d 797.27 1375.81,-\n+00013de0: 3830 372e 3531 2031 3338 312e 3631 2c2d 807.51 1381.61,-\n+00013df0: 3830 332e 3622 2f3e 0a3c 2f67 3e0a 3c21 803.6\"/>....\n+00013e60: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00013e70: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n+00013e80: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00013e90: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00013ea0: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c....\n+000140d0: 0a3c 6720 6964 3d22 6564 6765 3133 3022 ..<\n+000140f0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00014100: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n+00014110: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00014120: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n+00014130: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n+00014230: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 \n+000142a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n+00014310: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014320: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n+00014330: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00014340: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n+00014350: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00014360: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00014370: 6662 6622 2064 3d22 4d31 3433 332e 3037 fbf\" d=\"M1433.07\n+00014380: 2c2d 3936 382e 3132 4331 3531 332e 3735 ,-968.12C1513.75\n+00014390: 2c2d 3935 372e 3631 2031 3735 322e 3335 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2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+00014490: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+000144a0: 6622 2070 6f69 6e74 733d 2231 3833 392e f\" points=\"1839.\n+000144b0: 3837 2c2d 3932 2e37 3720 3138 3239 2e36 87,-92.77 1829.6\n+000144c0: 342c 2d39 352e 3520 3138 3339 2e33 342c 4,-95.5 1839.34,\n+000144d0: 2d39 392e 3735 2031 3833 392e 3837 2c2d -99.75 1839.87,-\n+000144e0: 3932 2e37 3722 2f3e 0a3c 2f67 3e0a 3c21 92.77\"/>.</g>.<!\n+000144f0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00014500: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+00014510: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00014520: 726f 6d61 6373 5f6e 626e 786d 202d 2d3e romacs_nbnxm -->\n+00014530: 0a3c 6720 6964 3d22 6564 6765 3133 3222 .<g id=\"edge132\"\n+00014540: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00014550: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00014560: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n+00014570: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00014580: 635f 6772 6f6d 6163 735f 6e62 6e78 6d3c c_gromacs_nbnxm<\n+00014590: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000145a0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000145b0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+000145c0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000145d0: 2220 643d 224d 3134 3035 2e36 352c 2d39 \" d=\"M1405.65,-9\n+000145e0: 3538 2e38 3543 3134 3039 2e33 322c 2d39 58.85C1409.32,-9\n+000145f0: 3439 2e33 3720 3134 3135 2e37 392c 2d39 49.37 1415.79,-9\n+00014600: 3335 2e38 3720 3134 3138 2e35 362c 2d39 35.87 1418.56,-9\n+00014610: 3233 2e30 3520 3134 3332 2e32 382c 2d38 23.05 1432.28,-8\n+00014620: 3539 2e36 3520 3134 3233 2e34 352c 2d37 59.65 1423.45,-7\n+00014630: 3832 2e33 3920 3134 3231 2e30 322c 2d37 82.39 1421.02,-7\n+00014640: 3434 2e37 3822 2f3e 0a3c 706f 6c79 676f 44.78\"/>.<polygo\n+00014650: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+00014660: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00014670: 2220 706f 696e 7473 3d22 3134 3234 2e35 \" points=\"1424.5\n+00014680: 2c2d 3734 342e 3235 2031 3432 302e 352c ,-744.25 1420.5,\n+00014690: 2d37 3334 2e34 3320 3134 3137 2e35 312c -734.43 1417.51,\n+000146a0: 2d37 3434 2e36 2031 3432 342e 352c 2d37 -744.6 1424.5,-7\n+000146b0: 3434 2e32 3522 2f3e 0a3c 2f67 3e0a 3c21 44.25\"/>.</g>.<!\n+000146c0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+000146d0: 6f6d 6163 735f 6666 7426 2334 353b 2667 omacs_fft-&g\n+000146e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000146f0: 6d61 6373 5f68 6172 6477 6172 6520 2d2d macs_hardware --\n+00014700: 3e0a 3c67 2069 643d 2265 6467 6531 3335 >.<g id=\"edge135\n+00014710: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00014720: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00014730: 635f 6772 6f6d 6163 735f 6666 7426 2334 c_gromacs_fft\n+00014740: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00014750: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n+00014760: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e..<\n+000147d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+000147e0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+000147f0: 706f 696e 7473 3d22 3132 3034 2e35 2c2d points=\"1204.5,-\n+00014800: 3836 322e 3239 2031 3231 332e 3131 2c2d 862.29 1213.11,-\n+00014810: 3835 362e 3131 2031 3230 322e 3533 2c2d 856.11 1202.53,-\n+00014820: 3835 352e 3538 2031 3230 342e 352c 2d38 855.58 1204.5,-8\n+00014830: 3632 2e32 3922 2f3e 0a3c 2f67 3e0a 3c21 62.29\"/>...\n+000148a0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+000148b0: 7263 5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n+000148c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000148d0: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+000148e0: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils......module_src_gr\n+00014ac0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+00014ad0: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+00014ae0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00014af0: 6d78 616e 613c 2f74 6974 6c65 3e0a 3c70 mxana......mo\n+00014c60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014c70: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n+00014c80: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00014c90: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00014ca0: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline......mod\n+00014e50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014e60: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00014e70: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00014e80: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00014e90: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n+00015090: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000150a0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+000150b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000150c0: 5f67 726f 6d61 6373 5f6f 7074 696f 6e73 _gromacs_options\n+000150d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_\n+000153a0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+000153b0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+000153c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000153d0: 6d61 6373 5f69 6d64 3c2f 7469 746c 653e macs_imd\n+000153e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...<\n+00015630: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n+00015680: 6720 6964 3d22 6564 6765 3134 3422 2063 g id=\"edge144\" c\n+00015690: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000156b0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+000156c0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+000156d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000156e0: 6d64 7275 6e3c 2f74 6974 6c65 3e0a 3c70 mdrun......modul\n+000159c0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+000159d0: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+000159e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000159f0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00015a00: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces.\n+00015b70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+00015be0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+00015c30: 3c67 2069 643d 2265 6467 6531 3438 2220 .module_src_\n+00015c60: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00015c70: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00015c80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00015c90: 5f65 7761 6c64 3c2f 7469 746c 653e 0a3c _ewald.<\n+00015ca0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00015cb0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00015cc0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00015cd0: 6179 3d22 352c 3222 2064 3d22 4d31 3436 ay=\"5,2\" d=\"M146\n+00015ce0: 392e 3039 2c2d 3133 3336 2e32 3443 3134 9.09,-1336.24C14\n+00015cf0: 3439 2e34 362c 2d31 3331 352e 3232 2031 49.46,-1315.22 1\n+00015d00: 3431 332e 3536 2c2d 3132 3730 2e35 3620 413.56,-1270.56 \n+00015d10: 3134 3133 2e35 362c 2d31 3232 342e 3937 1413.56,-1224.97\n+00015d20: 2031 3431 332e 3536 2c2d 3132 3234 2e39 1413.56,-1224.9\n+00015d30: 3720 3134 3133 2e35 362c 2d31 3232 342e 7 1413.56,-1224.\n+00015d40: 3937 2031 3431 332e 3536 2c2d 3131 3630 97 1413.56,-1160\n+00015d50: 2e31 2031 3431 332e 3536 2c2d 3131 3030 .1 1413.56,-1100\n+00015d60: 2e39 3920 3134 3039 2e35 2c2d 3130 3331 .99 1409.5,-1031\n+00015d70: 2e34 3520 3134 3037 2e31 372c 2d39 3936 .45 1407.17,-996\n+00015d80: 2e33 222f 3e0a 3c70 6f6c 7967 6f6e 2066 .3\"/>...<\n+00015e00: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00015e10: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00015e20: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00015e30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015e40: 6666 7420 2d2d 3e0a 3c67 2069 643d 2265 fft -->..mod\n+00015e70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015e80: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00015e90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00015ea0: 5f67 726f 6d61 6373 5f66 6674 3c2f 7469 _gromacs_fft</ti\n+00015eb0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00015ec0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00015ed0: 6266 6266 6266 2220 643d 224d 3134 3634 bfbfbf\" d=\"M1464\n+00015ee0: 2e37 382c 2d31 3333 362e 3832 4331 3435 .78,-1336.82C145\n+00015ef0: 322e 3339 2c2d 3133 3237 2e36 3120 3134 2.39,-1327.61 14\n+00015f00: 3335 2e35 2c2d 3133 3134 2e31 3220 3134 35.5,-1314.12 14\n+00015f10: 3232 2e35 362c 2d31 3330 302e 3237 2031 22.56,-1300.27 1\n+00015f20: 3338 392e 3132 2c2d 3132 3634 2e34 3820 389.12,-1264.48 \n+00015f30: 3133 3931 2e36 362c 2d31 3234 362e 3635 1391.66,-1246.65\n+00015f40: 2031 3335 382e 3536 2c2d 3132 3130 2e35 1358.56,-1210.5\n+00015f50: 3320 3132 3534 2e37 312c 2d31 3039 372e 3 1254.71,-1097.\n+00015f60: 3220 3132 3032 2e38 332c 2d31 3039 362e 2 1202.83,-1096.\n+00015f70: 3032 2031 3039 352e 3536 2c2d 3938 352e 02 1095.56,-985.\n+00015f80: 3932 2031 3038 362e 3139 2c2d 3937 362e 92 1086.19,-976.\n+00015f90: 3331 2031 3036 342e 382c 2d39 3439 2e34 31 1064.8,-949.4\n+00015fa0: 3220 3130 3530 2e30 322c 2d39 3330 2e35 2 1050.02,-930.5\n+00015fb0: 3322 2f3e 0a3c 706f 6c79 676f 6e20 6669 3\"/>.<polygon fi\n+00015fc0: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+00015fd0: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n+00015fe0: 696e 7473 3d22 3130 3532 2e36 372c 2d39 ints=\"1052.67,-9\n+00015ff0: 3238 2e32 3420 3130 3433 2e37 362c 2d39 28.24 1043.76,-9\n+00016000: 3232 2e35 2031 3034 372e 3135 2c2d 3933 22.5 1047.15,-93\n+00016010: 322e 3534 2031 3035 322e 3637 2c2d 3932 2.54 1052.67,-92\n+00016020: 382e 3234 222f 3e0a 3c2f 673e 0a3c 212d 8.24\"/>.</g>.<!-\n+00016030: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00016040: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00016050: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00016060: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00016070: 6d64 6563 202d 2d3e 0a3c 6720 6964 3d22 mdec -->.<g id=\"\n+00016080: 6564 6765 3134 3022 2063 6c61 7373 3d22 edge140\" class=\"\n+00016090: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+000160a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000160b0: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n+000160c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000160d0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+000160e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_\n+000163d0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+000163e0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+000163f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00016400: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+00016410: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00016420: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00016430: 6266 6266 2220 643d 224d 3134 3234 2e34 bfbf\" d=\"M1424.4\n+00016440: 312c 2d31 3334 362e 3633 4331 3233 302e 1,-1346.63C1230.\n+00016450: 3634 2c2d 3133 3338 2e38 3320 3631 302e 64,-1338.83 610.\n+00016460: 3536 2c2d 3133 3037 2e34 3420 3631 302e 56,-1307.44 610.\n+00016470: 3536 2c2d 3132 3234 2e39 3720 3631 302e 56,-1224.97 610.\n+00016480: 3536 2c2d 3132 3234 2e39 3720 3631 302e 56,-1224.97 610.\n+00016490: 3536 2c2d 3132 3234 2e39 3720 3631 302e 56,-1224.97 610.\n+000164a0: 3536 2c2d 3131 3630 2e31 2036 3130 2e35 56,-1160.1 610.5\n+000164b0: 362c 2d31 3039 362e 3936 2036 3138 2e39 6,-1096.96 618.9\n+000164c0: 342c 2d31 3038 302e 3036 2036 3433 2e35 4,-1080.06 643.5\n+000164d0: 362c 2d31 3032 312e 3932 2037 3034 2e33 6,-1021.92 704.3\n+000164e0: 382c 2d38 3738 2e32 3920 3933 302e 3636 8,-878.29 930.66\n+000164f0: 2c2d 3731 352e 3237 2039 3432 2e35 362c ,-715.27 942.56,\n+00016500: 2d37 3037 2e35 3720 3937 302e 3236 2c2d -707.57 970.26,-\n+00016510: 3638 392e 3635 2031 3030 352e 3635 2c2d 689.65 1005.65,-\n+00016520: 3637 362e 3520 3130 3331 2e31 372c 2d36 676.5 1031.17,-6\n+00016530: 3638 2e34 3722 2f3e 0a3c 706f 6c79 676f 68.47\"/>.<polygo\n+00016540: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n+00016550: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00016560: 2220 706f 696e 7473 3d22 3130 3332 2e32 \" points=\"1032.2\n+00016570: 332c 2d36 3731 2e38 3120 3130 3430 2e37 3,-671.81 1040.7\n+00016580: 372c 2d36 3635 2e35 3420 3130 3330 2e31 7,-665.54 1030.1\n+00016590: 392c 2d36 3635 2e31 3120 3130 3332 2e32 9,-665.11 1032.2\n+000165a0: 332c 2d36 3731 2e38 3122 2f3e 0a3c 2f67 3,-671.81\"/>.</g\n+000165b0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+000165c0: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+000165d0: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n+000165e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000165f0: 6373 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 cs_gmxlib -->.<g\n+00016600: 2069 643d 2265 6467 6531 3339 2220 636c id=\"edge139\" cl\n+00016610: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00016620: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00016630: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+00016640: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+00016650: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00016660: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib....<\n+00016870: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00016880: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00016890: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+000168a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000168b0: 6669 6c65 696f 202d 2d3e 0a3c 6720 6964 fileio -->..\n+000168e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000168f0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00016900: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00016910: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+00016920: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......\n+00016ae0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016af0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00016b00: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00016b10: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00016b20: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n+00016b30: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...<\n+00016cf0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+00016d40: 3c67 2069 643d 2265 6467 6531 3337 2220 .module_src_\n+00016d70: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00016d80: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00016d90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00016da0: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n+00016db0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+00016f50: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+00016fa0: 3c67 2069 643d 2265 6467 6531 3531 2220 .module_src_\n+00016fd0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00016fe0: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00016ff0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00017000: 5f6e 626e 786d 3c2f 7469 746c 653e 0a3c _nbnxm.<\n+00017010: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00017020: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00017030: 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romacs_utility</\n+00017c70: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00017c80: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00017c90: 2223 3263 6363 3238 2220 7374 726f 6b65 \"#2ccc28\" stroke\n+00017ca0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00017cb0: 2064 3d22 4d31 3333 352e 3835 2c2d 3739 d=\"M1335.85,-79\n+00017cc0: 332e 3538 4331 3239 342e 322c 2d38 3035 3.58C1294.2,-805\n+00017cd0: 2e33 3720 3132 3135 2e39 2c2d 3832 362e .37 1215.9,-826.\n+00017ce0: 3236 2031 3137 302e 3434 2c2d 3833 372e 26 1170.44,-837.\n+00017cf0: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.<polygon fi\n+00017d00: 6c6c 3d22 2332 6363 6332 3822 2073 7472 ll=\"#2ccc28\" str\n+00017d10: 6f6b 653d 2223 3263 6363 3238 2220 706f oke=\"#2ccc28\" po\n+00017d20: 696e 7473 3d22 3131 3639 2e35 372c 2d38 ints=\"1169.57,-8\n+00017d30: 3334 2e33 3120 3131 3630 2e37 312c 2d38 34.31 1160.71,-8\n+00017d40: 3430 2e31 3320 3131 3731 2e32 362c 2d38 40.13 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7469 6c73 2623 3435 3b26 6774 pu_utils->\n+00017f20: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00017f30: 6163 735f 6d61 7468 3c2f 7469 746c 653e acs_math\n+00017f40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n+000180d0: 6720 6964 3d22 6564 6765 3135 3622 2063 g id=\"edge156\" c\n+000180e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00018100: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00018110: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00018120: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+00018130: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m...\n+00018230: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00018280: 5f73 7263 5f67 726f 6d61 6373 5f74 6f70 _src_gromacs_top\n+00018290: 6f6c 6f67 793c 2f74 6974 6c65 3e0a 3c65 ology..topology....\n+00018750: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018760: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+00018770: 746f 7226 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3234 2e39 312c 2d31 3133 382e 3432 2031 24.91,-1138.42 1\n+00018950: 3633 302e 3439 2c2d 3131 3437 2e34 3220 630.49,-1147.42 \n+00018960: 3136 3331 2e37 342c 2d31 3133 362e 3920 1631.74,-1136.9 \n+00018970: 3136 3234 2e39 312c 2d31 3133 382e 3432 1624.91,-1138.42\n+00018980: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00018990: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000189a0: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+000189b0: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n+000189c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000189d0: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n+000189e0: 6564 6765 3136 3422 2063 6c61 7373 3d22 edge164\" class=\"\n+000189f0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00018a00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018a10: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+00018a20: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n+00018a30: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+00018a40: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes......module_src_gr\n+00018be0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00018bf0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00018c00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018c10: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+00018c20: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+00018c90: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+00018ca0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+00018cb0: 706f 696e 7473 3d22 3132 3933 2e31 312c points=\"1293.11,\n+00018cc0: 2d33 3538 2e36 3120 3132 3832 2e37 312c -358.61 1282.71,\n+00018cd0: 2d33 3536 2e35 3820 3132 3839 2e35 372c -356.58 1289.57,\n+00018ce0: 2d33 3634 2e36 3520 3132 3933 2e31 312c -364.65 1293.11,\n+00018cf0: 2d33 3538 2e36 3122 2f3e 0a3c 2f67 3e0a -358.61\"/>..\n+00018d00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n+00018d80: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00018d90: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00018da0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018db0: 735f 6d64 7275 6e3c 2f74 6974 6c65 3e0a s_mdrun.\n+00018dc0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gro\n+00018f20: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+00018f30: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+00018f40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018f50: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces......module_src_grom\n+00019160: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00019170: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00019180: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00019190: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald..\n+000192f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..<\n+00019360: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00019370: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+00019380: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+00019390: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000193a0: 6373 5f63 6f6d 7061 7420 2d2d 3e0a 3c67 cs_compat -->..module_src_gr\n+000193e0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+000193f0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00019400: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019410: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n+00019420: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n+000195a0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+000195b0: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+000195c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000195d0: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils.\n+000196c0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+00019730: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n+000197b0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+000197c0: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+000197d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000197e0: 6772 6f6d 6163 735f 646f 6d64 6563 3c2f gromacs_domdec</\n+000197f0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00019800: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00019810: 2272 6564 2220 643d 224d 3133 3732 2e32 \"red\" d=\"M1372.2\n+00019820: 372c 2d33 3932 2e39 3543 3133 3835 2e30 7,-392.95C1385.0\n+00019830: 372c 2d33 3635 2e39 2031 3431 382e 3632 7,-365.9 1418.62\n+00019840: 2c2d 3330 322e 3237 2031 3436 352e 3536 ,-302.27 1465.56\n+00019850: 2c2d 3236 372e 3438 2031 3439 352e 3336 ,-267.48 1495.36\n+00019860: 2c2d 3234 352e 3339 2031 3533 352e 3931 ,-245.39 1535.91\n+00019870: 2c2d 3233 322e 3933 2031 3536 362e 3231 ,-232.93 1566.21\n+00019880: 2c2d 3232 362e 3139 222f 3e0a 3c70 6f6c ,-226.19\"/>.<pol\n+00019890: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n+000198a0: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n+000198b0: 6e74 733d 2231 3536 372c 2d32 3239 2e36 nts=\"1567,-229.6\n+000198c0: 2031 3537 362e 3037 2c2d 3232 342e 3132 1576.07,-224.12\n+000198d0: 2031 3536 352e 3536 2c2d 3232 322e 3735 1565.56,-222.75\n+000198e0: 2031 3536 372c 2d32 3239 2e36 222f 3e0a 1567,-229.6\"/>.\n+000198f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00019900: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+00019910: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+00019920: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00019930: 5f67 726f 6d61 6373 5f6d 646c 6962 202d _gromacs_mdlib -\n+00019940: 2d3e 0a3c 6720 6964 3d22 6564 6765 3136 ->.<g id=\"edge16\n+00019950: 3222 2063 6c61 7373 3d22 6564 6765 223e 2\" class=\"edge\">\n+00019960: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00019970: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+00019980: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n+00019990: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000199a0: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib</ti\n+000199b0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000199c0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n+000199d0: 6564 2220 643d 224d 3133 3434 2e31 342c ed\" d=\"M1344.14,\n+000199e0: 2d34 3139 2e34 3743 3133 3237 2e34 342c -419.47C1327.44,\n+000199f0: 2d34 3238 2e36 3520 3133 3034 2e33 372c -428.65 1304.37,\n+00019a00: 2d34 3432 2e31 3320 3132 3835 2e35 362c -442.13 1285.56,\n+00019a10: 2d34 3536 2e30 3920 3132 3634 2e31 362c -456.09 1264.16,\n+00019a20: 2d34 3731 2e39 3820 3131 3334 2e36 342c -471.98 1134.64,\n+00019a30: 2d35 3931 2e39 3720 3130 3834 2e34 332c -591.97 1084.43,\n+00019a40: 2d36 3338 2e36 3422 2f3e 0a3c 706f 6c79 -638.64\"/>.<poly\n+00019a50: 676f 6e20 6669 6c6c 3d22 7265 6422 2073 gon fill=\"red\" s\n+00019a60: 7472 6f6b 653d 2272 6564 2220 706f 696e troke=\"red\" poin\n+00019a70: 7473 3d22 3130 3831 2e37 352c 2d36 3336 ts=\"1081.75,-636\n+00019a80: 2e33 3520 3130 3736 2e38 312c 2d36 3435 .35 1076.81,-645\n+00019a90: 2e37 3320 3130 3836 2e35 322c 2d36 3431 .73 1086.52,-641\n+00019aa0: 2e34 3820 3130 3831 2e37 352c 2d36 3336 .48 1081.75,-636\n+00019ab0: 2e33 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d .35\"/>.</g>.<!--\n+00019ac0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00019ad0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00019ae0: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00019af0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00019b00: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->.<g id\n+00019b10: 3d22 6564 6765 3136 3322 2063 6c61 7373 =\"edge163\" class\n+00019b20: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00019b30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00019b40: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+00019b50: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n+00019b60: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00019b70: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib......m\n+00019d30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019d40: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+00019d50: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+00019d60: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00019d70: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......module_src_gr\n+00019f70: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00019f80: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00019f90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019fa0: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility......mo\n+0001a150: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001a160: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+0001a170: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n+0001a180: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n+0001a190: 6c69 6e67 3c2f 7469 746c 653e 0a3c 7061 ling..\n+0001a290: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+0001a310: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+0001a320: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+0001a330: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001a340: 5f67 726f 6d61 6373 5f72 616e 646f 6d3c _gromacs_random<\n+0001a350: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001a360: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001a370: 3d22 626c 6163 6b22 2073 7472 6f6b 652d =\"black\" stroke-\n+0001a380: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0001a390: 643d 224d 3133 3037 2e36 382c 2d34 3030 d=\"M1307.68,-400\n+0001a3a0: 2e38 3343 3132 3737 2e37 312c 2d33 3938 .83C1277.71,-398\n+0001a3b0: 2e34 3420 3132 3430 2e37 2c2d 3339 352e .44 1240.7,-395.\n+0001a3c0: 3536 2031 3230 372e 3536 2c2d 3339 332e 56 1207.56,-393.\n+0001a3d0: 3232 2039 3330 2e39 342c 2d33 3733 2e37 22 930.94,-373.7\n+0001a3e0: 3220 3539 382e 3232 2c2d 3335 342e 3132 2 598.22,-354.12\n+0001a3f0: 2034 3830 2e34 362c 2d33 3437 2e33 3122 480.46,-347.31\"\n+0001a400: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001a410: 3d22 626c 6163 6b22 2073 7472 6f6b 653d =\"black\" stroke=\n+0001a420: 2262 6c61 636b 2220 706f 696e 7473 3d22 \"black\" points=\"\n+0001a430: 3438 302e 3538 2c2d 3334 332e 3831 2034 480.58,-343.81 4\n+0001a440: 3730 2e33 392c 2d33 3436 2e37 3320 3438 70.39,-346.73 48\n+0001a450: 302e 3137 2c2d 3335 302e 3820 3438 302e 0.17,-350.8 480.\n+0001a460: 3538 2c2d 3334 332e 3831 222f 3e0a 3c2f 58,-343.81\"/>.</\n+0001a470: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001a480: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+0001a490: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n+0001a4a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001a4b0: 726f 6d61 6373 5f6e 626e 786d 202d 2d3e romacs_nbnxm -->\n+0001a4c0: 0a3c 6720 6964 3d22 6564 6765 3137 3222 .<g id=\"edge172\"\n+0001a4d0: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001a4e0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001a4f0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0001a500: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0001a510: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001a520: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm</titl\n+0001a530: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001a540: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0001a550: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0001a560: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001a570: 4d31 3336 372e 3938 2c2d 3432 302e 3238 M1367.98,-420.28\n+0001a580: 4331 3337 302e 382c 2d34 3434 2e36 3420 C1370.8,-444.64 \n+0001a590: 3133 3737 2e35 322c 2d34 3939 2e37 3920 1377.52,-499.79 \n+0001a5a0: 3133 3835 2e35 362c 2d35 3435 2e38 3320 1385.56,-545.83 \n+0001a5b0: 3133 3935 2e31 322c 2d36 3030 2e35 3520 1395.12,-600.55 \n+0001a5c0: 3134 3039 2e34 392c 2d36 3634 2e32 3620 1409.49,-664.26 \n+0001a5d0: 3134 3137 2e32 312c 2d36 3937 2e33 3922 1417.21,-697.39\"\n+0001a5e0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001a5f0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001a600: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+0001a610: 7473 3d22 3134 3133 2e38 362c 2d36 3938 ts=\"1413.86,-698\n+0001a620: 2e34 3520 3134 3139 2e35 352c 2d37 3037 .45 1419.55,-707\n+0001a630: 2e33 3920 3134 3230 2e36 382c 2d36 3936 .39 1420.68,-696\n+0001a640: 2e38 3620 3134 3133 2e38 362c 2d36 3938 .86 1413.86,-698\n+0001a650: 2e34 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d .45\"/>.</g>.<!--\n+0001a660: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0001a670: 6163 735f 7574 696c 6974 7926 2334 353b acs_utility-\n+0001a680: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001a690: 726f 6d61 6373 5f63 6f6d 7061 7420 2d2d romacs_compat --\n+0001a6a0: 3e0a 3c67 2069 643d 2265 6467 6531 3738 >.<g id=\"edge178\n+0001a6b0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001a6c0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001a6d0: 635f 6772 6f6d 6163 735f 7574 696c 6974 c_gromacs_utilit\n+0001a6e0: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n+0001a6f0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0001a700: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat.\n+0001a7a0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+0001a810: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gr\n+0001a890: 6f6d 6163 735f 7574 696c 6974 7926 2334 omacs_utility\n+0001a8a0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001a8b0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+0001a8c0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls......module_\n+0001aa20: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0001aa30: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+0001aa40: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+0001aa50: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n+0001aa60: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001aa70: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001aa80: 2220 643d 224d 3136 3331 2e39 382c 2d32 \" d=\"M1631.98,-2\n+0001aa90: 3238 2e35 3343 3136 3530 2e37 392c 2d32 28.53C1650.79,-2\n+0001aaa0: 3336 2e39 3120 3136 3737 2e31 382c 2d32 36.91 1677.18,-2\n+0001aab0: 3530 2e34 3420 3136 3936 2e35 362c 2d32 50.44 1696.56,-2\n+0001aac0: 3637 2e34 3820 3137 3232 2e35 362c 2d32 67.48 1722.56,-2\n+0001aad0: 3930 2e33 3420 3137 3236 2e38 382c 2d32 90.34 1726.88,-2\n+0001aae0: 3939 2e34 3820 3137 3432 2e35 362c 2d33 99.48 1742.56,-3\n+0001aaf0: 3330 2e33 3520 3137 3535 2e38 342c 2d33 30.35 1755.84,-3\n+0001ab00: 3536 2e35 2031 3735 332e 3837 2c2d 3336 56.5 1753.87,-36\n+0001ab10: 352e 3231 2031 3736 322e 3536 2c2d 3339 5.21 1762.56,-39\n+0001ab20: 332e 3232 2031 3739 312e 3731 2c2d 3438 3.22 1791.71,-48\n+0001ab30: 372e 3232 2031 3834 342e 3631 2c2d 3531 7.22 1844.61,-51\n+0001ab40: 352e 3331 2031 3831 332e 3536 2c2d 3630 5.31 1813.56,-60\n+0001ab50: 382e 3720 3137 3836 2e34 342c 2d36 3930 8.7 1786.44,-690\n+0001ab60: 2e32 3820 3137 3435 2e34 352c 2d37 3030 .28 1745.45,-700\n+0001ab70: 2e32 3720 3136 3636 2e35 362c 2d37 3334 .27 1666.56,-734\n+0001ab80: 2e34 3420 3135 3936 2e34 382c 2d37 3634 .44 1596.48,-764\n+0001ab90: 2e37 3920 3133 3736 2c2d 3831 352e 3736 .79 1376,-815.76\n+0001aba0: 2031 3238 332e 3239 2c2d 3833 362e 3532 1283.29,-836.52\n+0001abb0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>....\n+0001ac90: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001aca0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0001acb0: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0001acc0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0001acd0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes......module_\n+0001aec0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0001aed0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+0001aee0: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n+0001aef0: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d...<\n+0001aff0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+0001b060: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b070: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n+0001b080: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001b090: 735f 6d64 7275 6e3c 2f74 6974 6c65 3e0a s_mdrun.\n+0001b0a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n+0001b150: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n+0001b240: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+0001b250: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+0001b260: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b270: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n+0001b280: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001b290: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001b2a0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0001b2b0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0001b2c0: 643d 224d 3135 3733 2e31 372c 2d32 3135 d=\"M1573.17,-215\n+0001b2d0: 4331 3432 372e 3434 2c2d 3230 362e 3234 C1427.44,-206.24\n+0001b2e0: 2038 3733 2e37 2c2d 3137 312e 3732 2036 873.7,-171.72 6\n+0001b2f0: 3931 2e32 312c 2d31 3630 2e30 3522 2f3e 91.21,-160.05\"/>\n+0001b300: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+0001b310: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+0001b320: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+0001b330: 3d22 3639 312e 3232 2c2d 3135 362e 3535 =\"691.22,-156.55\n+0001b340: 2036 3831 2e30 312c 2d31 3539 2e34 2036 681.01,-159.4 6\n+0001b350: 3930 2e37 372c 2d31 3633 2e35 3320 3639 90.77,-163.53 69\n+0001b360: 312e 3232 2c2d 3135 362e 3535 222f 3e0a 1.22,-156.55\"/>.\n+0001b370: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001b380: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+0001b390: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n+0001b3a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+0001b3b0: 7761 6c64 202d 2d3e 0a3c 6720 6964 3d22 wald -->.<g id=\"\n+0001b3c0: 6564 6765 3138 3222 2063 6c61 7373 3d22 edge182\" class=\"\n+0001b3d0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0001b3e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b3f0: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n+0001b400: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001b410: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n+0001b420: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+0001b570: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+0001b5e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n+0001b650: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b660: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n+0001b670: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001b680: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n+0001b690: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001b6a0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0001b6b0: 6662 6662 6622 2064 3d22 4d31 3632 362e fbfbf\" d=\"M1626.\n+0001b6c0: 3736 2c2d 3232 392e 3843 3136 3534 2e35 76,-229.8C1654.5\n+0001b6d0: 312c 2d32 3437 2e32 3220 3137 3036 2e39 1,-247.22 1706.9\n+0001b6e0: 352c 2d32 3834 2e33 3120 3137 3333 2e35 5,-284.31 1733.5\n+0001b6f0: 362c 2d33 3330 2e33 3520 3137 3430 2e38 6,-330.35 1740.8\n+0001b700: 352c 2d33 3432 2e39 3620 3138 3035 2e34 5,-342.96 1805.4\n+0001b710: 382c 2d35 3637 2e34 3220 3138 3037 2e35 8,-567.42 1807.5\n+0001b720: 362c 2d35 3831 2e38 3320 3138 3039 2e32 6,-581.83 1809.2\n+0001b730: 362c 2d35 3933 2e36 3520 3138 3134 2e32 6,-593.65 1814.2\n+0001b740: 392c 2d35 3938 2e38 3320 3138 3037 2e35 9,-598.83 1807.5\n+0001b750: 362c 2d36 3038 2e37 2031 3731 362e 3936 6,-608.7 1716.96\n+0001b760: 2c2d 3734 312e 3537 2031 3530 382e 3237 ,-741.57 1508.27\n+0001b770: 2c2d 3737 332e 3038 2031 3431 322e 3833 ,-773.08 1412.83\n+0001b780: 2c2d 3738 302e 3535 222f 3e0a 3c70 6f6c ,-780.55\"/>.<pol\n+0001b790: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+0001b7a0: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+0001b7b0: 6662 6622 2070 6f69 6e74 733d 2231 3431 fbf\" points=\"141\n+0001b7c0: 322e 332c 2d37 3737 2e30 3820 3134 3032 2.3,-777.08 1402\n+0001b7d0: 2e35 382c 2d37 3831 2e33 2031 3431 322e .58,-781.3 1412.\n+0001b7e0: 3831 2c2d 3738 342e 3036 2031 3431 322e 81,-784.06 1412.\n+0001b7f0: 332c 2d37 3737 2e30 3822 2f3e 0a3c 2f67 3,-777.08\"/>.</g\n+0001b800: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0001b810: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0001b820: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001b830: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0001b840: 6220 2d2d 3e0a 3c67 2069 643d 2265 6467 b -->.<g id=\"edg\n+0001b850: 6531 3830 2220 636c 6173 733d 2265 6467 e180\" class=\"edg\n+0001b860: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0001b870: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+0001b880: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+0001b890: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b8a0: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib.....\n+0001bab0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001bac0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0001bad0: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0001bae0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001baf0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....\n+0001bc70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001bc80: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0001bc90: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0001bca0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+0001bcb0: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......modul\n+0001bf50: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+0001bf60: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+0001bf70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001bf80: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility</ti\n+0001bf90: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001bfa0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001bfb0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+0001bfc0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001bfd0: 3d22 4d31 3631 312e 362c 2d32 3331 2e36 =\"M1611.6,-231.6\n+0001bfe0: 3443 3136 3230 2e34 312c 2d32 3730 2e39 4C1620.41,-270.9\n+0001bff0: 3920 3136 3432 2e39 332c 2d33 3934 2e33 9 1642.93,-394.3\n+0001c000: 3320 3136 3032 2e35 362c 2d34 3832 2e39 3 1602.56,-482.9\n+0001c010: 3620 3135 3937 2e34 312c 2d34 3934 2e32 6 1597.41,-494.2\n+0001c020: 3720 3135 3838 2e35 312c 2d35 3034 2e36 7 1588.51,-504.6\n+0001c030: 2031 3537 392e 392c 2d35 3132 2e37 3922 1579.9,-512.79\"\n+0001c040: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001c050: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001c060: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+0001c070: 7473 3d22 3135 3737 2e33 322c 2d35 3130 ts=\"1577.32,-510\n+0001c080: 2e34 2031 3537 322e 3139 2c2d 3531 392e .4 1572.19,-519.\n+0001c090: 3637 2031 3538 312e 3938 2c2d 3531 352e 67 1581.98,-515.\n+0001c0a0: 3632 2031 3537 372e 3332 2c2d 3531 302e 62 1577.32,-510.\n+0001c0b0: 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 4\"/>.</g>.<!-- m\n+0001c0c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c0d0: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n+0001c0e0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001c0f0: 6163 735f 6e62 6e78 6d20 2d2d 3e0a 3c67 acs_nbnxm -->.<g\n+0001c100: 2069 643d 2265 6467 6531 3739 2220 636c id=\"edge179\" cl\n+0001c110: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001c120: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001c130: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0001c140: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001c150: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n+0001c160: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001c170: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001c180: 7265 6422 2064 3d22 4d31 3632 302e 3231 red\" d=\"M1620.21\n+0001c190: 2c2d 3233 302e 3831 4331 3632 352e 3339 ,-230.81C1625.39\n+0001c1a0: 2c2d 3234 302e 3531 2031 3633 302c 2d32 ,-240.51 1630,-2\n+0001c1b0: 3534 2e37 3120 3136 3332 2e35 362c 2d32 54.71 1632.56,-2\n+0001c1c0: 3637 2e34 3820 3136 3338 2e30 372c 2d32 67.48 1638.07,-2\n+0001c1d0: 3935 2031 3633 372e 3233 2c2d 3330 322e 95 1637.23,-302.\n+0001c1e0: 3331 2031 3633 382e 3536 2c2d 3333 302e 31 1638.56,-330.\n+0001c1f0: 3335 2031 3634 332e 3133 2c2d 3432 362e 35 1643.13,-426.\n+0001c200: 3331 2031 3636 352e 3339 2c2d 3436 302e 31 1665.39,-460.\n+0001c210: 3335 2031 3632 312e 3536 2c2d 3534 352e 35 1621.56,-545.\n+0001c220: 3833 2031 3538 332e 3037 2c2d 3632 302e 83 1583.07,-620.\n+0001c230: 3920 3134 3938 2e32 342c 2d36 3739 2e38 9 1498.24,-679.8\n+0001c240: 3620 3134 3532 2e35 392c 2d37 3035 2e37 6 1452.59,-705.7\n+0001c250: 3222 2f3e 0a3c 706f 6c79 676f 6e20 6669 2\"/>.<polygon fi\n+0001c260: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n+0001c270: 2272 6564 2220 706f 696e 7473 3d22 3134 \"red\" points=\"14\n+0001c280: 3530 2e38 322c 2d37 3032 2e37 3120 3134 50.82,-702.71 14\n+0001c290: 3433 2e37 342c 2d37 3130 2e35 3920 3134 43.74,-710.59 14\n+0001c2a0: 3534 2e31 392c 2d37 3038 2e38 3420 3134 54.19,-708.84 14\n+0001c2b0: 3530 2e38 322c 2d37 3032 2e37 3122 2f3e 50.82,-702.71\"/>\n+0001c2c0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0001c2d0: 655f 7372 635f 6772 6f6d 6163 735f 7469 e_src_gromacs_ti\n+0001c2e0: 6d69 6e67 202d 2d3e 0a3c 6720 6964 3d22 ming -->.<g id=\"\n+0001c2f0: 6e6f 6465 3330 2220 636c 6173 733d 226e node30\" class=\"n\n+0001c300: 6f64 6522 3e0a 3c74 6974 6c65 3e6d 6f64 ode\">.<title>mod\n+0001c310: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001c320: 7469 6d69 6e67 3c2f 7469 746c 653e 0a3c timing.<\n+0001c330: 656c 6c69 7073 6520 6669 6c6c 3d22 2362 ellipse fill=\"#b\n+0001c340: 6662 6662 6622 2073 7472 6f6b 653d 2262 fbfbf\" stroke=\"b\n+0001c350: 6c61 636b 2220 6378 3d22 3134 3632 2e35 lack\" cx=\"1462.5\n+0001c360: 3622 2063 793d 222d 3130 3938 2e32 3322 6\" cy=\"-1098.23\"\n+0001c370: 2072 783d 2233 302e 3331 2220 7279 3d22 rx=\"30.31\" ry=\"\n+0001c380: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.timing...<\n+0001c440: 6720 6964 3d22 6564 6765 3139 3122 2063 g id=\"edge191\" c\n+0001c450: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001c470: 726f 6d61 6373 5f74 696d 696e 6726 2334 romacs_timing\n+0001c480: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001c490: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0001c4a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...<\n+0001c590: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...m\n+0001c600: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c610: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n+0001c620: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c630: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n+0001c640: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001c650: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+0001c660: 6422 2064 3d22 4d31 3037 352e 3538 2c2d d\" d=\"M1075.58,-\n+0001c670: 3637 302e 3735 4331 3130 352e 3133 2c2d 670.75C1105.13,-\n+0001c680: 3730 312e 3920 3131 3836 2e33 362c 2d37 701.9 1186.36,-7\n+0001c690: 3837 2e35 3420 3132 3233 2e30 392c 2d38 87.54 1223.09,-8\n+0001c6a0: 3236 2e32 3722 2f3e 0a3c 706f 6c79 676f 26.27\"/>.<polygo\n+0001c6b0: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+0001c6c0: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+0001c6d0: 3d22 3132 3230 2e38 2c2d 3832 382e 3934 =\"1220.8,-828.94\n+0001c6e0: 2031 3233 302e 3232 2c2d 3833 332e 3739 1230.22,-833.79\n+0001c6f0: 2031 3232 352e 3838 2c2d 3832 342e 3132 1225.88,-824.12\n+0001c700: 2031 3232 302e 382c 2d38 3238 2e39 3422 1220.8,-828.94\"\n+0001c710: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0001c720: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001c730: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+0001c740: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001c750: 5f63 6f6d 6d61 6e64 6c69 6e65 202d 2d3e _commandline -->\n+0001c760: 0a3c 6720 6964 3d22 6564 6765 3230 3022 .<g id=\"edge200\"\n+0001c770: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001c780: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001c790: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n+0001c7a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001c7b0: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+0001c7c0: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline..\n+0001c920: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+0001c990: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c9a0: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+0001c9b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001c9c0: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes</tit\n+0001c9d0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001c9e0: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+0001c9f0: 6422 2064 3d22 4d31 3036 332e 3437 2c2d d\" d=\"M1063.47,-\n+0001ca00: 3637 312e 3833 4331 3035 332e 3738 2c2d 671.83C1053.78,-\n+0001ca10: 3731 302e 3839 2031 3031 312e 3836 2c2d 710.89 1011.86,-\n+0001ca20: 3832 382e 3439 2031 3033 322e 3536 2c2d 828.49 1032.56,-\n+0001ca30: 3836 302e 3138 2031 3035 342e 3332 2c2d 860.18 1054.32,-\n+0001ca40: 3839 332e 3531 2031 3038 352e 3132 2c2d 893.51 1085.12,-\n+0001ca50: 3836 392e 3420 3131 3134 2e35 362c 2d38 869.4 1114.56,-8\n+0001ca60: 3936 2e31 3820 3131 3438 2e33 342c 2d39 96.18 1148.34,-9\n+0001ca70: 3236 2e39 2031 3132 372e 3132 2c2d 3935 26.9 1127.12,-95\n+0001ca80: 392e 3738 2031 3136 342e 3536 2c2d 3938 9.78 1164.56,-98\n+0001ca90: 352e 3932 2031 3230 342e 3537 2c2d 3130 5.92 1204.57,-10\n+0001caa0: 3133 2e38 3520 3133 3431 2e32 372c 2d31 13.85 1341.27,-1\n+0001cab0: 3032 362e 3439 2031 3431 342e 392c 2d31 026.49 1414.9,-1\n+0001cac0: 3033 312e 3531 222f 3e0a 3c70 6f6c 7967 031.51\"/>.<polyg\n+0001cad0: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n+0001cae0: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n+0001caf0: 733d 2231 3431 352e 3038 2c2d 3130 3335 s=\"1415.08,-1035\n+0001cb00: 2e30 3320 3134 3235 2e32 392c 2d31 3033 .03 1425.29,-103\n+0001cb10: 322e 3139 2031 3431 352e 3534 2c2d 3130 2.19 1415.54,-10\n+0001cb20: 3238 2e30 3420 3134 3135 2e30 382c 2d31 28.04 1415.08,-1\n+0001cb30: 3033 352e 3033 222f 3e0a 3c2f 673e 0a3c 035.03\"/>.</g>.<\n+0001cb40: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001cb50: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+0001cb60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001cb70: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n+0001cb80: 6c64 796e 616d 6963 7320 2d2d 3e0a 3c67 ldynamics -->.<g\n+0001cb90: 2069 643d 2265 6467 6532 3036 2220 636c id=\"edge206\" cl\n+0001cba0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001cbb0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001cbc0: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n+0001cbd0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001cbe0: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+0001cbf0: 6479 6e61 6d69 6373 3c2f 7469 746c 653e dynamics\n+0001cc00: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+0001cd20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mo\n+0001cf60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001cf70: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+0001cf80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001cf90: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+0001cfa0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001cfb0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001cfc0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001cfd0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0001cfe0: 2220 643d 224d 3130 3336 2e31 322c 2d36 \" d=\"M1036.12,-6\n+0001cff0: 3537 2e33 3343 3938 372e 3038 2c2d 3635 57.33C987.08,-65\n+0001d000: 362e 3639 2038 3835 2e38 382c 2d36 3530 6.69 885.88,-650\n+0001d010: 2e33 3220 3831 342e 3536 2c2d 3630 382e .32 814.56,-608.\n+0001d020: 3720 3731 382e 3837 2c2d 3535 322e 3836 7 718.87,-552.86\n+0001d030: 2036 3935 2e36 342c 2d35 3231 2e37 3420 695.64,-521.74 \n+0001d040: 3635 312e 3536 2c2d 3432 302e 3039 2036 651.56,-420.09 6\n+0001d050: 3135 2e35 2c2d 3333 362e 3933 2036 3138 15.5,-336.93 618\n+0001d060: 2e33 322c 2d32 3235 2e37 3320 3632 352e .32,-225.73 625.\n+0001d070: 3635 2c2d 3137 382e 3639 222f 3e0a 3c70 65,-178.69\"/>.<p\n+0001d080: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+0001d090: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+0001d0a0: 3832 6663 6322 2070 6f69 6e74 733d 2236 82fcc\" points=\"6\n+0001d0b0: 3239 2e31 332c 2d31 3739 2e31 3320 3632 29.13,-179.13 62\n+0001d0c0: 372e 3438 2c2d 3136 382e 3637 2036 3232 7.48,-168.67 622\n+0001d0d0: 2e32 342c 2d31 3737 2e38 3720 3632 392e .24,-177.87 629.\n+0001d0e0: 3133 2c2d 3137 392e 3133 222f 3e0a 3c2f 13,-179.13\"/>.</\n+0001d0f0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001d100: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+0001d110: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001d120: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+0001d130: 6420 2d2d 3e0a 3c67 2069 643d 2265 6467 d -->.<g id=\"edg\n+0001d140: 6531 3934 2220 636c 6173 733d 2265 6467 e194\" class=\"edg\n+0001d150: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0001d160: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001d170: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+0001d180: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+0001d190: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald......modul\n+0001d370: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001d380: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+0001d390: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+0001d3a0: 6f6d 7061 743c 2f74 6974 6c65 3e0a 3c70 ompat.....<\n+0001d4d0: 6720 6964 3d22 6564 6765 3139 3922 2063 g id=\"edge199\" c\n+0001d4e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001d500: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+0001d510: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001d520: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+0001d530: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.....\n+0001d650: 3c67 2069 643d 2265 6467 6532 3037 2220 .module_src_\n+0001d680: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+0001d690: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001d6a0: 5f67 726f 6d61 6373 5f6d 6473 7061 6e3c _gromacs_mdspan<\n+0001d6b0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n+0001d7a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0001d7b0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0001d7c0: 706f 696e 7473 3d22 3433 302e 362c 2d34 points=\"430.6,-4\n+0001d7d0: 322e 3939 2034 3230 2e32 332c 2d34 302e 2.99 420.23,-40.\n+0001d7e0: 3834 2034 3237 2c2d 3438 2e39 3920 3433 84 427,-48.99 43\n+0001d7f0: 302e 362c 2d34 322e 3939 222f 3e0a 3c2f 0.6,-42.99\"/>....modu\n+0001d870: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001d880: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+0001d890: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001d8a0: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n+0001d8b0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001d8c0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0001d8d0: 224d 3130 3638 2e32 312c 2d36 3434 2e35 \"M1068.21,-644.5\n+0001d8e0: 3443 3130 3734 2e37 312c 2d36 3335 2e30 4C1074.71,-635.0\n+0001d8f0: 3720 3130 3835 2e35 322c 2d36 3231 2e35 7 1085.52,-621.5\n+0001d900: 3820 3130 3933 2e35 362c 2d36 3038 2e37 8 1093.56,-608.7\n+0001d910: 2031 3130 302e 3538 2c2d 3539 372e 3435 1100.58,-597.45\n+0001d920: 2031 3039 392e 3035 2c2d 3539 322e 3736 1099.05,-592.76\n+0001d930: 2031 3130 362e 3536 2c2d 3538 312e 3833 1106.56,-581.83\n+0001d940: 2031 3138 352e 3138 2c2d 3436 372e 3434 1185.18,-467.44\n+0001d950: 2031 3232 302e 3535 2c2d 3435 302e 3236 1220.55,-450.26\n+0001d960: 2031 3332 332e 3536 2c2d 3335 372e 3232 1323.56,-357.22\n+0001d970: 2031 3336 372e 3633 2c2d 3331 372e 3431 1367.63,-317.41\n+0001d980: 2031 3337 302e 3439 2c2d 3239 362e 3034 1370.49,-296.04\n+0001d990: 2031 3432 322e 3536 2c2d 3236 372e 3438 1422.56,-267.48\n+0001d9a0: 2031 3436 372e 3138 2c2d 3234 332e 3031 1467.18,-243.01\n+0001d9b0: 2031 3532 352e 3032 2c2d 3233 302e 3232 1525.02,-230.22\n+0001d9c0: 2031 3536 342e 3431 2c2d 3232 342e 3036 1564.41,-224.06\n+0001d9d0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>..<\n+0001da40: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+0001dab0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001dac0: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+0001dad0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001dae0: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+0001daf0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modul\n+0001dcc0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001dcd0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+0001dce0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+0001dcf0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio....\n+0001deb0: 0a3c 6720 6964 3d22 6564 6765 3139 3322 ..<\n+0001ded0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001dee0: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n+0001def0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001df00: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n+0001df10: 746f 7279 3c2f 7469 746c 653e 0a3c 7061 tory...\n+0001e020: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n+0001e090: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001e0a0: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+0001e0b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001e0c0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+0001e0d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+0001e1d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+0001e240: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0001e250: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+0001e260: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+0001e270: 6c65 733c 2f74 6974 6c65 3e0a 3c70 6174 les..\n+0001e380: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+0001e3f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n+0001e460: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001e470: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+0001e480: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e490: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n+0001e4a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n+0001e630: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+0001e640: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001e650: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm......mo\n+0001e7e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001e7f0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+0001e800: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e810: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+0001e820: 5f61 7768 3c2f 7469 746c 653e 0a3c 7061 _awh......m\n+0001e9b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e9c0: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n+0001e9d0: 6d6f 6475 6c65 5f73 7263 5f74 6573 7475 module_src_testu\n+0001e9e0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils......mod\n+0001eba0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ebb0: 676d 786c 6962 2623 3435 3b26 6774 3b6d gmxlib->m\n+0001ebc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ebd0: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline</t\n+0001ebe0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001ebf0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001ec00: 626c 6163 6b22 2073 7472 6f6b 652d 6461 black\" stroke-da\n+0001ec10: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001ec20: 224d 3138 3239 2e37 382c 2d39 352e 3234 \"M1829.78,-95.24\n+0001ec30: 4331 3933 302e 3834 2c2d 3130 322e 3335 C1930.84,-102.35\n+0001ec40: 2032 3234 322e 3536 2c2d 3133 312e 3232 2242.56,-131.22\n+0001ec50: 2032 3234 322e 3536 2c2d 3231 372e 3035 2242.56,-217.05\n+0001ec60: 2032 3234 322e 3536 2c2d 3238 312e 3932 2242.56,-281.92\n+0001ec70: 2032 3234 322e 3536 2c2d 3238 312e 3932 2242.56,-281.92\n+0001ec80: 2032 3234 322e 3536 2c2d 3238 312e 3932 2242.56,-281.92\n+0001ec90: 2032 3234 322e 3536 2c2d 3331 352e 3638 2242.56,-315.68\n+0001eca0: 2032 3233 392e 3332 2c2d 3332 342e 3134 2239.32,-324.14\n+0001ecb0: 2032 3233 322e 3536 2c2d 3335 372e 3232 2232.56,-357.22\n+0001ecc0: 2032 3231 372e 3631 2c2d 3433 302e 3332 2217.61,-430.32\n+0001ecd0: 2032 3230 342e 3939 2c2d 3434 362e 3431 2204.99,-446.41\n+0001ece0: 2032 3138 372e 3536 2c2d 3531 382e 3936 2187.56,-518.96\n+0001ecf0: 2032 3134 342e 3735 2c2d 3639 372e 3135 2144.75,-697.15\n+0001ed00: 2032 3137 382e 3238 2c2d 3735 342e 3834 2178.28,-754.84\n+0001ed10: 2032 3130 352e 3536 2c2d 3932 332e 3035 2105.56,-923.05\n+0001ed20: 2032 3037 382e 3339 2c2d 3938 352e 3920 2078.39,-985.9 \n+0001ed30: 3230 3630 2e30 392c 2d39 3935 2e39 3420 2060.09,-995.94 \n+0001ed40: 3230 3136 2e35 362c 2d31 3034 382e 3739 2016.56,-1048.79\n+0001ed50: 2031 3939 322c 2d31 3037 382e 3620 3139 1992,-1078.6 19\n+0001ed60: 3930 2e38 342c 2d31 3039 332e 3837 2031 90.84,-1093.87 1\n+0001ed70: 3935 362e 3536 2c2d 3131 3131 2e36 3620 956.56,-1111.66 \n+0001ed80: 3139 3131 2e38 2c2d 3131 3334 2e39 2031 1911.8,-1134.9 1\n+0001ed90: 3737 332e 3238 2c2d 3131 3439 2e32 3320 773.28,-1149.23 \n+0001eda0: 3136 3932 2e39 322c 2d31 3135 352e 3831 1692.92,-1155.81\n+0001edb0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0001edc0: 6c3d 2262 6c61 636b 2220 7374 726f 6b65 l=\"black\" stroke\n+0001edd0: 3d22 626c 6163 6b22 2070 6f69 6e74 733d =\"black\" points=\n+0001ede0: 2231 3639 322e 3632 2c2d 3131 3532 2e33 \"1692.62,-1152.3\n+0001edf0: 3220 3136 3832 2e39 342c 2d31 3135 362e 2 1682.94,-1156.\n+0001ee00: 3631 2031 3639 332e 3138 2c2d 3131 3539 61 1693.18,-1159\n+0001ee10: 2e33 2031 3639 322e 3632 2c2d 3131 3532 .3 1692.62,-1152\n+0001ee20: 2e33 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .32\"/>.</g>.<!--\n+0001ee30: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0001ee40: 6163 735f 676d 786c 6962 2623 3435 3b26 acs_gmxlib-&\n+0001ee50: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001ee60: 6f6d 6163 735f 6d64 7479 7065 7320 2d2d omacs_mdtypes --\n+0001ee70: 3e0a 3c67 2069 643d 2265 6467 6532 3133 >.<g id=\"edge213\n+0001ee80: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001ee90: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001eea0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+0001eeb0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001eec0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+0001eed0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......modu\n+0001f150: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001f160: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n+0001f170: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001f180: 5f65 7761 6c64 3c2f 7469 746c 653e 0a3c _ewald.<\n+0001f190: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001f1a0: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+0001f1b0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001f1c0: 6179 3d22 352c 3222 2064 3d22 4d31 3833 ay=\"5,2\" d=\"M183\n+0001f1d0: 302e 3033 2c2d 3934 2e38 3643 3138 3936 0.03,-94.86C1896\n+0001f1e0: 2e37 322c 2d39 382e 3935 2032 3034 382e .72,-98.95 2048.\n+0001f1f0: 3533 2c2d 3131 312e 3738 2032 3038 382e 53,-111.78 2088.\n+0001f200: 3536 2c2d 3134 312e 3734 2032 3131 382e 56,-141.74 2118.\n+0001f210: 3432 2c2d 3136 342e 3038 2032 3132 352e 42,-164.08 2125.\n+0001f220: 3536 2c2d 3137 392e 3735 2032 3132 352e 56,-179.75 2125.\n+0001f230: 3536 2c2d 3231 372e 3035 2032 3132 352e 56,-217.05 2125.\n+0001f240: 3536 2c2d 3238 312e 3932 2032 3132 352e 56,-281.92 2125.\n+0001f250: 3536 2c2d 3238 312e 3932 2032 3132 352e 56,-281.92 2125.\n+0001f260: 3536 2c2d 3238 312e 3932 2032 3132 352e 56,-281.92 2125.\n+0001f270: 3536 2c2d 3532 382e 3620 3231 3131 2e30 56,-528.6 2111.0\n+0001f280: 362c 2d36 3431 2e38 3120 3139 3139 2e35 6,-641.81 1919.5\n+0001f290: 362c 2d37 3937 2e33 3120 3137 3731 2e35 6,-797.31 1771.5\n+0001f2a0: 352c 2d39 3137 2e34 3920 3135 3335 2e36 5,-917.49 1535.6\n+0001f2b0: 2c2d 3935 362e 3937 2031 3434 332e 3733 ,-956.97 1443.73\n+0001f2c0: 2c2d 3936 372e 3836 222f 3e0a 3c70 6f6c ,-967.86\"/>...<\n+0001f340: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001f350: 726f 6d61 6373 5f67 6d78 6c69 6226 2334 romacs_gmxlib\n+0001f360: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001f370: 5f67 726f 6d61 6373 5f6d 646c 6962 202d _gromacs_mdlib -\n+0001f380: 2d3e 0a3c 6720 6964 3d22 6564 6765 3231 ->.\n+0001f3a0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001f3b0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+0001f3c0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+0001f3d0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+0001f3e0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib...\n+0001f560: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+0001f5d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001f5e0: 735f 676d 786c 6962 2623 3435 3b26 6774 s_gmxlib->\n+0001f5f0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001f600: 6163 735f 7461 626c 6573 3c2f 7469 746c acs_tables</titl\n+0001f610: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001f620: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n+0001f630: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n+0001f640: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001f650: 4d31 3736 362e 3933 2c2d 3934 2e37 3343 M1766.93,-94.73C\n+0001f660: 3136 3431 2e38 382c 2d31 3034 2e30 3220 1641.88,-104.02 \n+0001f670: 3131 3639 2e39 382c 2d31 3336 2e31 3620 1169.98,-136.16 \n+0001f680: 3738 312e 3536 2c2d 3132 332e 3734 2036 781.56,-123.74 6\n+0001f690: 3133 2e37 322c 2d31 3138 2e33 3720 3431 13.72,-118.37 41\n+0001f6a0: 342e 3131 2c2d 3130 322e 3731 2033 3330 4.11,-102.71 330\n+0001f6b0: 2e35 2c2d 3935 2e37 3322 2f3e 0a3c 706f .5,-95.73\"/>.<po\n+0001f6c0: 6c79 676f 6e20 6669 6c6c 3d22 2332 6363 lygon fill=\"#2cc\n+0001f6d0: 6332 3822 2073 7472 6f6b 653d 2223 3263 c28\" stroke=\"#2c\n+0001f6e0: 6363 3238 2220 706f 696e 7473 3d22 3333 cc28\" points=\"33\n+0001f6f0: 302e 3638 2c2d 3932 2e32 3320 3332 302e 0.68,-92.23 320.\n+0001f700: 3432 2c2d 3934 2e38 3820 3333 302e 3039 42,-94.88 330.09\n+0001f710: 2c2d 3939 2e32 3120 3333 302e 3638 2c2d ,-99.21 330.68,-\n+0001f720: 3932 2e32 3322 2f3e 0a3c 2f67 3e0a 3c21 92.23\"/>.</g>.<!\n+0001f730: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001f740: 6f6d 6163 735f 6669 6c65 696f 2623 3435 omacs_fileio-\n+0001f750: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001f760: 6772 6f6d 6163 735f 6d64 7479 7065 7320 gromacs_mdtypes \n+0001f770: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n+0001f780: 3139 2220 636c 6173 733d 2265 6467 6522 19\" class=\"edge\"\n+0001f790: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0001f7a0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0001f7b0: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n+0001f7c0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001f7d0: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types......module_src_gr\n+0001f930: 6f6d 6163 735f 6669 6c65 696f 2623 3435 omacs_fileio-\n+0001f940: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001f950: 6772 6f6d 6163 735f 636f 6d70 6174 3c2f gromacs_compat......mo\n+0001fb80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001fb90: 5f66 696c 6569 6f26 2334 353b 2667 743b _fileio->\n+0001fba0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001fbb0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+0001fbc0: 746f 723c 2f74 6974 6c65 3e0a 3c70 6174 tor....<\n+0001fd30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001fd40: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n+0001fd50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001fd60: 5f67 726f 6d61 6373 5f6d 6473 7061 6e20 _gromacs_mdspan \n+0001fd70: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n+0001fda0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0001fdb0: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n+0001fdc0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001fdd0: 7370 616e 3c2f 7469 746c 653e 0a3c 7061 span....\n+0001ff70: 0a3c 6720 6964 3d22 6564 6765 3232 3022 ..<\n+0001ff90: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001ffa0: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+0001ffb0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001ffc0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+0001ffd0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n+000203a0: 0a3c 6720 6964 3d22 6564 6765 3232 3122 ..<\n+000203c0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000203d0: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+000203e0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000203f0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00020400: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n+00020410: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n+000204f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n+000205e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000205f0: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n+00020600: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00020610: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00020620: 6365 735f 6177 683c 2f74 6974 6c65 3e0a ces_awh.\n+00020630: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n+00020810: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020820: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n+00020830: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n+00020840: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils......mod\n+000209f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020a00: 6d64 7275 6e75 7469 6c69 7479 2623 3435 mdrunutility-\n 00020a10: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00020a20: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-00020a30: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.....\n-00020b80: 3c67 2069 643d 2265 6467 6532 3237 2220 .module_src_\n-00020bb0: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n-00020bc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00020bd0: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-00020be0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n-00020cf0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00020d00: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00020d10: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00020d20: 3132 3637 2e38 352c 2d34 3537 2e33 3920 1267.85,-457.39 \n-00020d30: 3132 3538 2e39 362c 2d34 3633 2e31 3520 1258.96,-463.15 \n-00020d40: 3132 3639 2e35 2c2d 3436 342e 3139 2031 1269.5,-464.19 1\n-00020d50: 3236 372e 3835 2c2d 3435 372e 3339 222f 267.85,-457.39\"/\n-00020d60: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....modu\n+00020bc0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00020bd0: 6472 756e 7574 696c 6974 7926 2334 353b drunutility-\n+00020be0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00020bf0: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+00020c00: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne....\n+00020d60: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n-00020dd0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00020de0: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n-00020df0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00020e00: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-00020e10: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-00020ef0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n-00020f60: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-00020f70: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n-00020f80: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00020f90: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib..<\n-00021060: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00021070: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00021080: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00021090: 3132 3533 2e37 382c 2d31 3630 2e37 2031 1253.78,-160.7 1\n-000210a0: 3234 332e 3239 2c2d 3136 322e 3137 2031 243.29,-162.17 1\n-000210b0: 3235 322e 3431 2c2d 3136 372e 3537 2031 252.41,-167.57 1\n-000210c0: 3235 332e 3738 2c2d 3136 302e 3722 2f3e 253.78,-160.7\"/>\n-000210d0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n-00021140: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00021150: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n-00021160: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00021170: 735f 6e62 6e78 6d3c 2f74 6974 6c65 3e0a s_nbnxm.\n-00021180: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-000212a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-00021310: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-00021320: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n-00021330: 655f 7372 635f 6772 6f6d 6163 735f 6666 e_src_gromacs_ff\n-00021340: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t......\n-000214b0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-000214c0: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n-000214d0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000214e0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-000214f0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....\n-00021640: 0a3c 6720 6964 3d22 6564 6765 3233 3522 ..<\n-00021660: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00021670: 5f67 726f 6d61 6373 5f6d 6174 6826 2334 _gromacs_math\n+00020da0: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->..module_src_grom\n+00020de0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00020df0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020e00: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00020e10: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_src_gro\n+00020fb0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+00020fc0: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n+00020fd0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00020fe0: 756e 3c2f 7469 746c 653e 0a3c 7061 7468 un..\n+00021050: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..<\n+000210c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000210d0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+000210e0: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n+000210f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00021100: 6d78 6c69 6220 2d2d 3e0a 3c67 2069 643d mxlib -->..m\n+00021130: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00021140: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n+00021150: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00021160: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00021170: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n+00021240: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+000212b0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n+00021300: 0a3c 6720 6964 3d22 6564 6765 3232 3622 ..<\n+00021320: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00021330: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+00021340: 696c 6974 7926 2334 353b 2667 743b 6d6f ility->mo\n+00021350: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00021360: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+00021370: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+00021500: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+00021510: 656c 6563 7469 6f6e 3c2f 7469 746c 653e election\n+00021520: 0a3c 6720 6964 3d22 615f 6e6f 6465 3337 ...\n+000215e0: 3c74 6578 7420 7465 7874 2d61 6e63 686f sele\n+00021640: 6374 696f 6e3c 2f74 6578 743e 0a3c 2f61 ction......modu\n-000217d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-000217e0: 6e65 7267 7961 6e61 6c79 7369 733c 2f74 nergyanalysis</t\n-000217f0: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n-00021800: 6f64 6534 3122 3e3c 6120 786c 696e 6b3a ode41\"><a xlink:\n-00021810: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n-00021820: 756c 655f 5f65 6e65 7267 7961 6e61 6c79 ule__energyanaly\n-00021830: 7369 732e 7868 746d 6c22 2074 6172 6765 sis.xhtml\" targe\n-00021840: 743d 225f 746f 7022 2078 6c69 6e6b 3a74 t=\"_top\" xlink:t\n-00021850: 6974 6c65 3d22 656e 6572 6779 616e 616c itle=\"energyanal\n-00021860: 7973 6973 223e 0a3c 656c 6c69 7073 6520 ysis\">.<ellipse \n-00021870: 6669 6c6c 3d22 2366 6663 6363 6322 2073 fill=\"#ffcccc\" s\n-00021880: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n-00021890: 3d22 3739 3722 2063 793d 222d 3130 3938 =\"797\" cy=\"-1098\n-000218a0: 2e32 3322 2072 783d 2235 362e 3634 2220 .23\" rx=\"56.64\" \n-000218b0: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n-000218c0: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n-000218d0: 6d69 6464 6c65 2220 783d 2237 3937 2220 middle\" x=\"797\" \n-000218e0: 793d 222d 3130 3935 2e37 3322 2066 6f6e y=\"-1095.73\" fon\n-000218f0: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n-00021900: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n-00021910: 302e 3030 223e 656e 6572 6779 616e 616c 0.00\">energyanal\n-00021920: 7973 6973 3c2f 7465 7874 3e0a 3c2f 613e ysis</text>.</a>\n-00021930: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .</g>.</g>.<!-- \n-00021940: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00021950: 6373 5f65 6e65 7267 7961 6e61 6c79 7369 cs_energyanalysi\n-00021960: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00021970: 5f73 7263 5f67 726f 6d61 6373 5f73 7461 _src_gromacs_sta\n-00021980: 7469 7374 6963 7320 2d2d 3e0a 3c67 2069 tistics -->.<g i\n-00021990: 643d 2265 6467 6532 3338 2220 636c 6173 d=\"edge238\" clas\n-000219a0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-000219b0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-000219c0: 6163 735f 656e 6572 6779 616e 616c 7973 acs_energyanalys\n-000219d0: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n-000219e0: 655f 7372 635f 6772 6f6d 6163 735f 7374 e_src_gromacs_st\n-000219f0: 6174 6973 7469 6373 3c2f 7469 746c 653e atistics\n-00021a00: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n-00021b30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00021b40: 726f 6d61 6373 5f65 6e65 7267 7961 6e61 romacs_energyana\n-00021b50: 6c79 7369 7326 2334 353b 2667 743b 6d6f lysis->mo\n-00021b60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00021b70: 5f66 696c 6569 6f20 2d2d 3e0a 3c67 2069 _fileio -->..module_src_grom\n-00021bb0: 6163 735f 656e 6572 6779 616e 616c 7973 acs_energyanalys\n-00021bc0: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n-00021bd0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00021be0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......\n-00021d70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00021d80: 6373 5f65 6e65 7267 7961 6e61 6c79 7369 cs_energyanalysi\n-00021d90: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00021da0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00021db0: 616e 613c 2f74 6974 6c65 3e0a 3c70 6174 ana..\n-00021e70: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-00021ee0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n-00021f60: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00021f70: 6e65 7267 7961 6e61 6c79 7369 7326 2334 nergyanalysis\n-00021f80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00021f90: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-00021fa0: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line......module\n-000221c0: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n-000221d0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000221e0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-000221f0: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io..<\n-00022300: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00022310: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00022320: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00022330: 3137 3239 2e37 362c 2d39 3734 2e32 3220 1729.76,-974.22 \n-00022340: 3137 3339 2e38 342c 2d39 3730 2e39 3420 1739.84,-970.94 \n-00022350: 3137 3239 2e39 312c 2d39 3637 2e32 3220 1729.91,-967.22 \n-00022360: 3137 3239 2e37 362c 2d39 3734 2e32 3222 1729.76,-974.22\"\n-00022370: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....m\n-000223e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000223f0: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n-00022400: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00022410: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-00022420: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-000224a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-000224b0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-000224c0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000224d0: 3131 3939 2e33 2c2d 3435 362e 3135 2031 1199.3,-456.15 1\n-000224e0: 3230 392e 3739 2c2d 3435 372e 3634 2031 209.79,-457.64 1\n-000224f0: 3230 322e 3532 2c2d 3434 392e 3933 2031 202.52,-449.93 1\n-00022500: 3139 392e 332c 2d34 3536 2e31 3522 2f3e 199.3,-456.15\"/>\n-00022510: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modu\n-00022580: 6c65 5f73 7263 5f67 726f 6d61 6373 5f69 le_src_gromacs_i\n-00022590: 6d64 2623 3435 3b26 6774 3b6d 6f64 756c md->modul\n-000225a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-000225b0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......module_src_gro\n-00022740: 6d61 6373 5f69 6d64 2623 3435 3b26 6774 macs_imd->\n-00022750: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00022760: 6163 735f 676d 786c 6962 3c2f 7469 746c acs_gmxlib......module_\n-000228f0: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n-00022900: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00022910: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00022920: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n-00022930: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-00022a50: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-00022ac0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f69 le_src_gromacs_i\n-00022ad0: 6d64 2623 3435 3b26 6774 3b6d 6f64 756c md->modul\n-00022ae0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00022af0: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types......module_\n-00022c80: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n-00022c90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00022ca0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-00022cb0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-00022cc0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00022cd0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00022ce0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00022cf0: 3d22 352c 3222 2064 3d22 4d31 3131 362e =\"5,2\" d=\"M1116.\n-00022d00: 3934 2c2d 3339 352e 3632 4331 3138 382e 94,-395.62C1188.\n-00022d10: 3336 2c2d 3335 302e 3634 2031 3437 392e 36,-350.64 1479.\n-00022d20: 3334 2c2d 3136 372e 3420 3135 3639 2e39 34,-167.4 1569.9\n-00022d30: 342c 2d31 3130 2e33 3522 2f3e 0a3c 706f 4,-110.35\"/>.....module_src_gro\n-00022e30: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-00022e40: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n-00022e50: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-00022e60: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio..\n-00022fc0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 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3135 3339 2e39 352c 2d31 3635 2e30 =\"1539.95,-165.0\n-000231a0: 3420 3135 3439 2e34 382c 2d31 3630 2e34 4 1549.48,-160.4\n-000231b0: 3120 3135 3339 2e31 352c 2d31 3538 2e30 1 1539.15,-158.0\n-000231c0: 3820 3135 3339 2e39 352c 2d31 3635 2e30 8 1539.95,-165.0\n-000231d0: 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 4\"/>.</g>.<!-- m\n-000231e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000231f0: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n-00023200: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00023210: 635f 6772 6f6d 6163 735f 6d64 7275 6e20 c_gromacs_mdrun \n-00023220: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n-00023230: 3531 2220 636c 6173 733d 2265 6467 6522 51\" class=\"edge\"\n-00023240: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00023250: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00023260: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n-00023270: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d 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2c2d 3832 302e 3632 2031 3731 302e 29,-820.62 1710.\n-00023370: 3137 2c2d 3832 392e 3335 222f 3e0a 3c70 17,-829.35\"/>.<p\n-00023380: 6f6c 7967 6f6e 2066 696c 6c3d 2272 6564 olygon fill=\"red\n-00023390: 2220 7374 726f 6b65 3d22 7265 6422 2070 \" stroke=\"red\" p\n-000233a0: 6f69 6e74 733d 2231 3730 372e 3833 2c2d oints=\"1707.83,-\n-000233b0: 3832 362e 3734 2031 3730 322e 3233 2c2d 826.74 1702.23,-\n-000233c0: 3833 352e 3734 2031 3731 322e 3231 2c2d 835.74 1712.21,-\n-000233d0: 3833 322e 3220 3137 3037 2e38 332c 2d38 832.2 1707.83,-8\n-000233e0: 3236 2e37 3422 2f3e 0a3c 2f67 3e0a 3c21 26.74\"/>.</g>.<!\n-000233f0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00023400: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-00023410: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n-00023420: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00023430: 786c 6962 202d 2d3e 0a3c 6720 6964 3d22 xlib -->.<g id=\"\n-00023440: 6564 6765 3234 3822 2063 6c61 7373 3d22 edge248\" class=\"\n-00023450: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00023460: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00023470: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n-00023480: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00023490: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n-000234a0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-000234b0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-000234c0: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n-000234d0: 3038 372e 3239 2c2d 3230 362e 3732 4331 087.29,-206.72C1\n-000234e0: 3131 342e 3033 2c2d 3139 362e 3232 2031 114.03,-196.22 1\n-000234f0: 3135 352e 3437 2c2d 3137 392e 3935 2031 155.47,-179.95 1\n-00023500: 3138 342e 3037 2c2d 3136 382e 3731 222f 184.07,-168.71\"/\n-00023510: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00023520: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" 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7574 696c 6974 7926 2334 353b drunutility-\n-00023620: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00023630: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n-00023640: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00023650: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00023660: 2223 6266 6266 6266 2220 643d 224d 3130 \"#bfbfbf\" d=\"M10\n-00023670: 3533 2e37 392c 2d32 3331 2e37 3243 3130 53.79,-231.72C10\n-00023680: 3438 2e38 322c 2d32 3431 2e32 3320 3130 48.82,-241.23 10\n-00023690: 3432 2e36 342c 2d32 3534 2e37 3420 3130 42.64,-254.74 10\n-000236a0: 3430 2c2d 3236 372e 3438 2031 3033 372e 40,-267.48 1037.\n-000236b0: 3537 2c2d 3237 392e 3137 2031 3033 392e 57,-279.17 1039.\n-000236c0: 3334 2c2d 3238 322e 3433 2031 3034 302c 34,-282.43 1040,\n-000236d0: 2d32 3934 2e33 3520 3130 3437 2e39 322c -294.35 1047.92,\n-000236e0: 2d34 3336 2e39 3820 3130 3335 2e31 342c -436.98 1035.14,\n-000236f0: 2d34 3835 2e32 3420 3131 3037 2c2d 3630 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2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-000237f0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-00023800: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n-00023810: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00023820: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n-00023830: 6964 3d22 6564 6765 3235 3022 2063 6c61 id=\"edge250\" cla\n-00023840: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00023850: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00023860: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-00023870: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n-00023880: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00023890: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n-000238a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-000239e0: 0a3c 6720 6964 3d22 6e6f 6465 3434 2220 ..module_src_\n-00023a10: 6772 6f6d 6163 735f 746f 706f 6c6f 6779 gromacs_topology\n-00023a20: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..topology....modul\n-00023d00: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n-00023d10: 706f 6c6f 6779 2623 3435 3b26 6774 3b6d pology->m\n-00023d20: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n-00023d30: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils......module_src_grom\n-00023e60: 6163 735f 7062 6375 7469 6c3c 2f74 6974 acs_pbcutil..pbcutil...\n-00023f80: 3c67 2069 643d 2265 6467 6532 3535 2220 .module_src_\n-00023fb0: 6772 6f6d 6163 735f 7062 6375 7469 6c26 gromacs_pbcutil&\n-00023fc0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00023fd0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n-00023fe0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils....\n-000240d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n-00024140: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00024150: 7479 7065 7326 2334 353b 2667 743b 6d6f types->mo\n-00024160: 6475 6c65 5f73 7263 5f67 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1508\n-00024750: 2e38 322c 2d33 3637 2e32 3222 2f3e 0a3c .82,-367.22\"/>.<\n-00024760: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00024770: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00024780: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00024790: 3135 3132 2e32 362c 2d33 3636 2e35 3720 1512.26,-366.57 \n-000247a0: 3135 3037 2c2d 3335 372e 3337 2031 3530 1507,-357.37 150\n-000247b0: 352e 3338 2c2d 3336 372e 3834 2031 3531 5.38,-367.84 151\n-000247c0: 322e 3236 2c2d 3336 362e 3537 222f 3e0a 2.26,-366.57\"/>.\n-000247d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-000247e0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-000247f0: 7970 6573 2623 3435 3b26 6774 3b6d 6f64 ypes->mod\n-00024800: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00024810: 6577 616c 6420 2d2d 3e0a 3c67 2069 643d ewald -->.<g id=\n-00024820: 2265 6467 6532 3630 2220 636c 6173 733d \"edge260\" class=\n-00024830: 2265 6467 6522 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5.18,-362.58 165\n-00024920: 352e 3032 2c2d 3330 342e 3632 222f 3e0a 5.02,-304.62\"/>.\n-00024930: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n-00024940: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n-00024950: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n-00024960: 2231 3635 382e 3436 2c2d 3330 332e 3935 \"1658.46,-303.95\n-00024970: 2031 3635 332e 3334 2c2d 3239 342e 3637 1653.34,-294.67\n-00024980: 2031 3635 312e 3535 2c2d 3330 352e 3131 1651.55,-305.11\n-00024990: 2031 3635 382e 3436 2c2d 3330 332e 3935 1658.46,-303.95\n-000249a0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-000249b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000249c0: 5f6d 6474 7970 6573 2623 3435 3b26 6774 _mdtypes->\n-000249d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000249e0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-000249f0: 6573 5f61 7768 202d 2d3e 0a3c 6720 6964 es_awh -->.<g id\n-00024a00: 3d22 6564 6765 3235 3822 2063 6c61 7373 =\"edge258\" class\n-00024a10: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00024a20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00024a30: 6373 5f6d 6474 7970 6573 2623 3435 3b26 cs_mdtypes-&\n-00024a40: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00024a50: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00024a60: 7263 6573 5f61 7768 3c2f 7469 746c 653e rces_awh\n-00024a70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-00024bc0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-00024c30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00024c40: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 2623 cs_commandline&#\n-00024c50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00024c60: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00024c70: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-00024e80: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n-00024f00: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-00024f10: 6526 2334 353b 2667 743b 6d6f 6475 6c65 e->module\n-00024f20: 5f73 7263 5f67 726f 6d61 6373 5f6f 6e6c _src_gromacs_onl\n-00024f30: 696e 6568 656c 703c 2f74 6974 6c65 3e0a inehelp.\n-00024f40: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_\n-00025080: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n-00025090: 616e 646c 696e 6526 2334 353b 2667 743b andline->\n-000250a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000250b0: 6373 5f6f 7074 696f 6e73 3c2f 7469 746c cs_options</titl\n-000250c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000250d0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-000250e0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-000250f0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00025100: 4d31 3634 342e 3532 2c2d 3836 2e36 3543 M1644.52,-86.65C\n-00025110: 3137 3631 2e38 352c 2d37 352e 3137 2032 1761.85,-75.17 2\n-00025120: 3036 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6467 o -->.<g id=\"edg\n-00025210: 6532 3732 2220 636c 6173 733d 2265 6467 e272\" class=\"edg\n-00025220: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00025230: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00025240: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n-00025250: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00025260: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00025270: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......mod\n-00025430: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00025440: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00025450: 7768 2623 3435 3b26 6774 3b6d 6f64 756c wh->modul\n-00025460: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00025470: 7370 616e 3c2f 7469 746c 653e 0a3c 7061 span......module_src_gro\n-00025670: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00025680: 6365 735f 6177 6826 2334 353b 2667 743b ces_awh->\n-00025690: 6d6f 6475 6c65 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6177 6826 2334 353b 2667 743b ces_awh->\n-00025c50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00025c60: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n-00025c70: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....<\n-00025df0: 6720 6964 3d22 6564 6765 3237 3022 2063 g id=\"edge270\" c\n-00025e00: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00025e20: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00025e30: 6f72 6365 735f 6177 6826 2334 353b 2667 orces_awh-&g\n-00025e40: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00025e50: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes.....\n-00025fe0: 3c67 2069 643d 2265 6467 6532 3636 2220 .module_src_\n-00026010: 7465 7374 7574 696c 7326 2334 353b 2667 testutils-&g\n-00026020: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00026030: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware...<\n-000261b0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-00026220: 6c65 5f73 7263 5f74 6573 7475 7469 6c73 le_src_testutils\n-00026230: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00026240: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00026250: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils......\n-000263e0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-000263f0: 635f 7465 7374 7574 696c 7326 2334 353b c_testutils-\n-00026400: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00026410: 726f 6d61 6373 5f6f 6e6c 696e 6568 656c romacs_onlinehel\n-00026420: 703c 2f74 6974 6c65 3e0a 3c70 6174 6820 p......module\n-000265f0: 5f73 7263 5f74 6573 7475 7469 6c73 2623 _src_testutils&#\n-00026600: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00026610: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n-00026620: 7072 6f63 6573 733c 2f74 6974 6c65 3e0a process.\n-00026630: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n-00026710: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n-000267d0: 0a3c 6720 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module_src_groma\n-00026c60: 6373 5f68 6172 6477 6172 6520 2d2d 3e0a cs_hardware -->.\n-00026c70: 3c67 2069 643d 2265 6467 6532 3831 2220 <g id=\"edge281\" \n-00026c80: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00026c90: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00026ca0: 7072 6f67 7261 6d73 5f6d 6472 756e 5f74 programs_mdrun_t\n-00026cb0: 6573 7473 2623 3435 3b26 6774 3b6d 6f64 ests->mod\n-00026cc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00026cd0: 6861 7264 7761 7265 3c2f 7469 746c 653e hardware\n-00026ce0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modu\n-00026ea0: 6c65 5f73 7263 5f70 726f 6772 616d 735f le_src_programs_\n-00026eb0: 6d64 7275 6e5f 7465 7374 7326 2334 353b mdrun_tests-\n-00026ec0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00026ed0: 726f 6d61 6373 5f67 6d78 616e 613c 2f74 romacs_gmxana</t\n-00026ee0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00026ef0: 3d22 6e6f 6e65 2220 7374 726f 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7465 7374 grams_mdrun_test\n-00027ef0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00027f00: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00027f10: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n-00027f20: 6964 3d22 6564 6765 3238 3222 2063 6c61 id=\"edge282\" cla\n-00027f30: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00027f40: 653e 6d6f 6475 6c65 5f73 7263 5f70 726f e>module_src_pro\n-00027f50: 6772 616d 735f 6d64 7275 6e5f 7465 7374 grams_mdrun_test\n-00027f60: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00027f70: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00027f80: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n-00027f90: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......\n+00021690: 5f67 726f 6d61 6373 5f6f 6e6c 696e 6568 _gromacs_onlineh\n+000216a0: 656c 7020 2d2d 3e0a 3c67 2069 643d 2265 elp -->..mod\n+000216d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000216e0: 7365 6c65 6374 696f 6e26 2334 353b 2667 selection-&g\n+000216f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00021700: 6d61 6373 5f6f 6e6c 696e 6568 656c 703c macs_onlinehelp<\n+00021710: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00021720: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00021730: 3d22 2332 3832 6663 6322 2064 3d22 4d32 =\"#282fcc\" d=\"M2\n+00021740: 3037 342e 3332 2c2d 3131 3437 2e34 3843 074.32,-1147.48C\n+00021750: 3230 3733 2e35 392c 2d31 3134 302e 3134 2073.59,-1140.14\n+00021760: 2032 3037 322e 3636 2c2d 3131 3330 2e36 2072.66,-1130.6\n+00021770: 3520 3230 3731 2e38 312c 2d31 3132 322e 5 2071.81,-1122.\n+00021780: 3034 222f 3e0a 3c70 6f6c 7967 6f6e 2066 04\"/>.<polygon f\n+00021790: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+000217a0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+000217b0: 6f69 6e74 733d 2232 3037 352e 3237 2c2d oints=\"2075.27,-\n+000217c0: 3131 3231 2e34 3320 3230 3730 2e38 2c2d 1121.43 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7061 7468 2066 696c title>.<path fil\n+000218c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000218d0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+000218e0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+000218f0: 2064 3d22 4d32 3039 302e 3235 2c2d 3131 d=\"M2090.25,-11\n+00021900: 3438 2e36 3143 3231 3030 2e35 322c 2d31 48.61C2100.52,-1\n+00021910: 3133 392e 3639 2032 3131 332e 3631 2c2d 139.69 2113.61,-\n+00021920: 3131 3236 2e34 2032 3132 302e 3536 2c2d 1126.4 2120.56,-\n+00021930: 3131 3131 2e36 3620 3231 3434 2e36 312c 1111.66 2144.61,\n+00021940: 2d31 3036 302e 3637 2032 3138 332e 3633 -1060.67 2183.63\n+00021950: 2c2d 3636 342e 3934 2032 3138 372e 3536 ,-664.94 2187.56\n+00021960: 2c2d 3630 382e 3720 3231 3933 2e37 382c ,-608.7 2193.78,\n+00021970: 2d35 3139 2e36 2032 3139 312e 3639 2c2d -519.6 2191.69,-\n+00021980: 3431 332e 3137 2032 3139 302e 3333 2c2d 413.17 2190.33,-\n+00021990: 3336 372e 3437 222f 3e0a 3c70 6f6c 7967 367.47\"/>.<polyg\n+000219a0: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+000219b0: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+000219c0: 6322 2070 6f69 6e74 733d 2232 3139 332e c\" points=\"2193.\n+000219d0: 3833 2c2d 3336 372e 3333 2032 3139 302e 83,-367.33 2190.\n+000219e0: 3032 2c2d 3335 372e 3434 2032 3138 362e 02,-357.44 2186.\n+000219f0: 3834 2c2d 3336 372e 3535 2032 3139 332e 84,-367.55 2193.\n+00021a00: 3833 2c2d 3336 372e 3333 222f 3e0a 3c2f 83,-367.33\"/>.</\n+00021a10: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00021a20: 7263 5f67 726f 6d61 6373 5f73 656c 6563 rc_gromacs_selec\n+00021a30: 7469 6f6e 2623 3435 3b26 6774 3b6d 6f64 tion->mod\n+00021a40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00021a50: 7261 6e64 6f6d 202d 2d3e 0a3c 6720 6964 random -->.<g id\n+00021a60: 3d22 6564 6765 3233 3422 2063 6c61 7373 =\"edge234\" class\n+00021a70: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00021a80: 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756c 655f >.<title>module_\n+00021d40: 7372 635f 6772 6f6d 6163 735f 7461 626c src_gromacs_tabl\n+00021d50: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+00021d60: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00021d70: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types.....\n+00021f60: 3c67 2069 643d 2265 6467 6532 3336 2220 .module_src_\n+00021f90: 6772 6f6d 6163 735f 7461 626c 6573 2623 gromacs_tables&#\n+00021fa0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00021fb0: 635f 6772 6f6d 6163 735f 6d64 7370 616e c_gromacs_mdspan\n+00021fc0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n+00022120: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022130: 7461 626c 6573 2623 3435 3b26 6774 3b6d tables->m\n+00022140: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022150: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+00022160: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+00022250: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon 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odule_src_gromac\n+000225e0: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n+000225f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+000226a0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n+00022790: 6163 735f 7377 6170 2623 3435 3b26 6774 acs_swap->\n+000227a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000227b0: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib..<\n+00022870: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00022880: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00022890: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+000228a0: 3131 3033 2e31 352c 2d36 3534 2e31 3920 1103.15,-654.19 \n+000228b0: 3130 3933 2e31 312c 2d36 3537 2e35 3820 1093.11,-657.58 \n+000228c0: 3131 3033 2e30 382c 2d36 3631 2e31 3920 1103.08,-661.19 \n+000228d0: 3131 3033 2e31 352c 2d36 3534 2e31 3922 1103.15,-654.19\"\n+000228e0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....\n+00022950: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00022960: 6373 5f73 7761 7026 2334 353b 2667 743b cs_swap->\n+00022970: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00022980: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n+00022990: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000229a0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+000229b0: 6662 6622 2064 3d22 4d31 3831 352e 3337 fbf\" d=\"M1815.37\n+000229c0: 2c2d 3339 332e 3133 4331 3831 352e 3131 ,-393.13C1815.11\n+000229d0: 2c2d 3337 382e 3138 2031 3831 342e 3535 ,-378.18 1814.55\n+000229e0: 2c2d 3335 322e 3433 2031 3831 332e 3536 ,-352.43 1813.56\n+000229f0: 2c2d 3333 302e 3335 2031 3831 302e 3033 ,-330.35 1810.03\n+00022a00: 2c2d 3235 312e 3639 2031 3830 332e 3432 ,-251.69 1803.42\n+00022a10: 2c2d 3135 382e 3520 3138 3030 2e32 392c ,-158.5 1800.29,\n+00022a20: 2d31 3136 2e32 3122 2f3e 0a3c 706f 6c79 -116.21\"/>.<poly\n+00022a30: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00022a40: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00022a50: 6266 2220 706f 696e 7473 3d22 3138 3033 bf\" points=\"1803\n+00022a60: 2e37 372c 2d31 3135 2e38 3620 3137 3939 .77,-115.86 1799\n+00022a70: 2e35 342c 2d31 3036 2e31 3420 3137 3936 .54,-106.14 1796\n+00022a80: 2e37 392c 2d31 3136 2e33 3820 3138 3033 .79,-116.38 1803\n+00022a90: 2e37 372c 2d31 3135 2e38 3622 2f3e 0a3c .77,-115.86\"/>.<\n+00022aa0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00022ab0: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+00022ac0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00022ad0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+00022ae0: 696f 202d 2d3e 0a3c 6720 6964 3d22 6564 io -->.<g id=\"ed\n+00022af0: 6765 3233 3922 2063 6c61 7373 3d22 6564 ge239\" class=\"ed\n+00022b00: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00022b10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+00022b20: 7761 7026 2334 353b 2667 743b 6d6f 6475 wap->modu\n+00022b30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00022b40: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......module_src_grom\n+00022ce0: 6163 735f 7377 6170 2623 3435 3b26 6774 acs_swap->\n+00022cf0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00022d00: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00022d10: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gr\n+00022ec0: 6f6d 6163 735f 636f 6f72 6469 6e61 7465 omacs_coordinate\n+00022ed0: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n+00022ee0: 655f 7372 635f 6772 6f6d 6163 735f 6f70 e_src_gromacs_op\n+00022ef0: 7469 6f6e 733c 2f74 6974 6c65 3e0a 3c70 tions..<\n+00022fe0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00022ff0: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+00023000: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+00023010: 3231 3733 2e35 352c 2d33 3636 2e33 3720 2173.55,-366.37 \n+00023020: 3231 3738 2e30 312c 2d33 3536 2e37 3620 2178.01,-356.76 \n+00023030: 3231 3638 2e35 332c 2d33 3631 2e34 3920 2168.53,-361.49 \n+00023040: 3231 3733 2e35 352c 2d33 3636 2e33 3722 2173.55,-366.37\"\n+00023050: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....\n+000230c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000230d0: 6373 5f6d 6174 6826 2334 353b 2667 743b cs_math->\n+000230e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000230f0: 6373 5f6d 6473 7061 6e3c 2f74 6974 6c65 cs_mdspan</title\n+00023100: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00023110: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n+00023120: 2064 3d22 4d37 3837 2e30 332c 2d38 342e d=\"M787.03,-84.\n+00023130: 3035 4337 3830 2e38 2c2d 3832 2e31 3520 05C780.8,-82.15 \n+00023140: 3737 332e 3936 2c2d 3830 2e32 3520 3736 773.96,-80.25 76\n+00023150: 372e 3536 2c2d 3738 2e38 3720 3635 322e 7.56,-78.87 652.\n+00023160: 3834 2c2d 3534 2e30 3820 3531 352e 3033 84,-54.08 515.03\n+00023170: 2c2d 3430 2e30 3120 3434 352e 3435 2c2d ,-40.01 445.45,-\n+00023180: 3333 2e39 3822 2f3e 0a3c 706f 6c79 676f 33.98\"/>.<polygo\n+00023190: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+000231a0: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+000231b0: 3d22 3434 352e 3535 2c2d 3330 2e34 3820 =\"445.55,-30.48 \n+000231c0: 3433 352e 3239 2c2d 3333 2e31 3220 3434 435.29,-33.12 44\n+000231d0: 342e 3936 2c2d 3337 2e34 3520 3434 352e 4.96,-37.45 445.\n+000231e0: 3535 2c2d 3330 2e34 3822 2f3e 0a3c 2f67 55,-30.48\"/>.</g\n+000231f0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00023200: 635f 6772 6f6d 6163 735f 7369 6d64 202d c_gromacs_simd -\n+00023210: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3432 ->.<g id=\"node42\n+00023220: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n+00023230: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00023240: 635f 6772 6f6d 6163 735f 7369 6d64 3c2f c_gromacs_simd</\n+00023250: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n+00023260: 6e6f 6465 3432 223e 3c61 2078 6c69 6e6b node42\"><a xlink\n+00023270: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n+00023280: 6475 6c65 5f5f 7369 6d64 2e78 6874 6d6c dule__simd.xhtml\n+00023290: 2220 7461 7267 6574 3d22 5f74 6f70 2220 \" target=\"_top\" \n+000232a0: 786c 696e 6b3a 7469 746c 653d 2273 696d xlink:title=\"sim\n+000232b0: 6422 3e0a 3c65 6c6c 6970 7365 2066 696c d\">.<ellipse fil\n+000232c0: 6c3d 2223 6666 6534 6363 2220 7374 726f l=\"#ffe4cc\" stro\n+000232d0: 6b65 3d22 626c 6163 6b22 2063 783d 2235 ke=\"black\" cx=\"5\n+000232e0: 3038 2e35 3622 2063 793d 222d 3134 3132 08.56\" cy=\"-1412\n+000232f0: 2e35 3822 2072 783d 2232 3722 2072 793d .58\" rx=\"27\" ry=\n+00023300: 2231 332e 3337 222f 3e0a 3c74 6578 7420 \"13.37\"/>.<text \n+00023310: 7465 7874 2d61 6e63 686f 723d 226d 6964 text-anchor=\"mid\n+00023320: 646c 6522 2078 3d22 3530 382e 3536 2220 dle\" x=\"508.56\" \n+00023330: 793d 222d 3134 3130 2e30 3822 2066 6f6e y=\"-1410.08\" fon\n+00023340: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n+00023350: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n+00023360: 302e 3030 223e 7369 6d64 3c2f 7465 7874 0.00\">simd</text\n+00023370: 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e >.</a>.</g>.</g>\n+00023380: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00023390: 5f67 726f 6d61 6373 5f63 6f72 7265 6c61 _gromacs_correla\n+000233a0: 7469 6f6e 6675 6e63 7469 6f6e 7326 2334 tionfunctions\n+000233b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000233c0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+000233d0: 6c69 6e65 202d 2d3e 0a3c 6720 6964 3d22 line -->.<g id=\"\n+000233e0: 6564 6765 3234 3822 2063 6c61 7373 3d22 edge248\" class=\"\n+000233f0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00023400: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00023410: 5f63 6f72 7265 6c61 7469 6f6e 6675 6e63 _correlationfunc\n+00023420: 7469 6f6e 7326 2334 353b 2667 743b 6d6f tions->mo\n+00023430: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00023440: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+00023450: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00023460: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00023470: 3238 3266 6363 2220 643d 224d 3132 3936 282fcc\" d=\"M1296\n+00023480: 2e31 362c 2d31 3231 342e 3736 4331 3337 .16,-1214.76C137\n+00023490: 302e 3532 2c2d 3132 3033 2e31 3520 3135 0.52,-1203.15 15\n+000234a0: 3035 2e36 352c 2d31 3138 322e 3036 2031 05.65,-1182.06 1\n+000234b0: 3538 302e 3335 2c2d 3131 3730 2e34 222f 580.35,-1170.4\"/\n+000234c0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+000234d0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+000234e0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+000234f0: 733d 2231 3538 312e 3133 2c2d 3131 3733 s=\"1581.13,-1173\n+00023500: 2e38 3220 3135 3930 2e34 382c 2d31 3136 .82 1590.48,-116\n+00023510: 382e 3832 2031 3538 302e 3035 2c2d 3131 8.82 1580.05,-11\n+00023520: 3636 2e39 2031 3538 312e 3133 2c2d 3131 66.9 1581.13,-11\n+00023530: 3733 2e38 3222 2f3e 0a3c 2f67 3e0a 3c21 73.82\"/>.</g>.<!\n+00023540: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00023550: 6f6d 6163 735f 636f 7272 656c 6174 696f omacs_correlatio\n+00023560: 6e66 756e 6374 696f 6e73 2623 3435 3b26 nfunctions-&\n+00023570: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00023580: 6f6d 6163 735f 6666 7420 2d2d 3e0a 3c67 omacs_fft -->.<g\n+00023590: 2069 643d 2265 6467 6532 3436 2220 636c id=\"edge246\" cl\n+000235a0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+000235b0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+000235c0: 6f6d 6163 735f 636f 7272 656c 6174 696f omacs_correlatio\n+000235d0: 6e66 756e 6374 696f 6e73 2623 3435 3b26 nfunctions-&\n+000235e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000235f0: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft</title\n+00023600: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00023610: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00023620: 6663 6322 2064 3d22 4d31 3233 332e 3931 fcc\" d=\"M1233.91\n+00023630: 2c2d 3132 3130 2e34 3843 3132 3037 2e32 ,-1210.48C1207.2\n+00023640: 382c 2d31 3137 352e 3739 2031 3133 312e 8,-1175.79 1131.\n+00023650: 3037 2c2d 3130 3734 2e39 3520 3130 3735 07,-1074.95 1075\n+00023660: 2e35 362c 2d39 3835 2e39 3220 3130 3634 .56,-985.92 1064\n+00023670: 2e35 312c 2d39 3638 2e32 2031 3035 332e .51,-968.2 1053.\n+00023680: 3236 2c2d 3934 372e 3239 2031 3034 352e 26,-947.29 1045.\n+00023690: 3335 2c2d 3933 322e 3031 222f 3e0a 3c70 35,-932.01\"/>.<p\n+000236a0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+000236b0: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+000236c0: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+000236d0: 3034 382e 3334 2c2d 3933 302e 3137 2031 048.34,-930.17 1\n+000236e0: 3034 302e 3636 2c2d 3932 322e 3837 2031 040.66,-922.87 1\n+000236f0: 3034 322e 3131 2c2d 3933 332e 3336 2031 042.11,-933.36 1\n+00023700: 3034 382e 3334 2c2d 3933 302e 3137 222f 048.34,-930.17\"/\n+00023710: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00023720: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+00023730: 6f72 7265 6c61 7469 6f6e 6675 6e63 7469 orrelationfuncti\n+00023740: 6f6e 7326 2334 353b 2667 743b 6d6f 6475 ons->modu\n+00023750: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00023760: 696c 6569 6f20 2d2d 3e0a 3c67 2069 643d ileio -->.<g id=\n+00023770: 2265 6467 6532 3437 2220 636c 6173 733d \"edge247\" class=\n+00023780: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00023790: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000237a0: 735f 636f 7272 656c 6174 696f 6e66 756e s_correlationfun\n+000237b0: 6374 696f 6e73 2623 3435 3b26 6774 3b6d ctions->m\n+000237c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000237d0: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+000237e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+000238b0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+000238c0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+000238d0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+000238e0: 3837 352e 3134 2c2d 3131 3035 2e38 3420 875.14,-1105.84 \n+000238f0: 3836 342e 3536 2c2d 3131 3036 2e34 2038 864.56,-1106.4 8\n+00023900: 3733 2e31 382c 2d31 3131 322e 3536 2038 73.18,-1112.56 8\n+00023910: 3735 2e31 342c 2d31 3130 352e 3834 222f 75.14,-1105.84\"/\n+00023920: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....module_\n+00023be0: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n+00023bf0: 696e 6726 2334 353b 2667 743b 6d6f 6475 ing->modu\n+00023c00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00023c10: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00023c20: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00023c30: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00023c40: 2220 643d 224d 3139 3230 2e38 382c 2d33 \" d=\"M1920.88,-3\n+00023c50: 3536 2e38 3843 3139 3236 2e38 342c 2d33 56.88C1926.84,-3\n+00023c60: 3636 2e33 3120 3139 3334 2e33 342c 2d33 66.31 1934.34,-3\n+00023c70: 3739 2e39 3820 3139 3337 2e35 362c 2d33 79.98 1937.56,-3\n+00023c80: 3933 2e32 3220 3139 3436 2e39 372c 2d34 93.22 1946.97,-4\n+00023c90: 3331 2e39 3820 3139 3430 2e32 2c2d 3434 31.98 1940.2,-44\n+00023ca0: 332e 3234 2031 3933 362e 3536 2c2d 3438 3.24 1936.56,-48\n+00023cb0: 322e 3936 2031 3931 382e 3039 2c2d 3638 2.96 1918.09,-68\n+00023cc0: 342e 3238 2031 3935 332e 3131 2c2d 3736 4.28 1953.11,-76\n+00023cd0: 392e 3534 2031 3832 312e 3536 2c2d 3932 9.54 1821.56,-92\n+00023ce0: 332e 3035 2031 3830 352e 3132 2c2d 3934 3.05 1805.12,-94\n+00023cf0: 322e 3234 2031 3739 362e 3735 2c2d 3934 2.24 1796.75,-94\n+00023d00: 322e 3632 2031 3737 372e 3536 2c2d 3935 2.62 1777.56,-95\n+00023d10: 392e 3035 2031 3736 332e 3936 2c2d 3937 9.05 1763.96,-97\n+00023d20: 302e 3639 2031 3736 332e 3638 2c2d 3937 0.69 1763.68,-97\n+00023d30: 382e 3135 2031 3734 372e 3536 2c2d 3938 8.15 1747.56,-98\n+00023d40: 352e 3932 2031 3637 302e 3539 2c2d 3130 5.92 1670.59,-10\n+00023d50: 3233 2e30 3420 3135 3639 2e39 322c 2d31 23.04 1569.92,-1\n+00023d60: 3033 322e 3231 2031 3531 312e 3134 2c2d 032.21 1511.14,-\n+00023d70: 3130 3334 2e31 3922 2f3e 0a3c 706f 6c79 1034.19\"/>.....module_src_gr\n+00023e70: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n+00023e80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00023e90: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n+00023ea0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>...\n+00023fd0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n+00024040: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+00024050: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+00024060: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00024070: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+00024080: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00024090: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000240a0: 2220 643d 224d 3139 3138 2e35 342c 2d33 \" d=\"M1918.54,-3\n+000240b0: 3537 2e32 3543 3139 3239 2e38 342c 2d33 57.25C1929.84,-3\n+000240c0: 3832 2e37 3620 3139 3531 2e31 372c 2d34 82.76 1951.17,-4\n+000240d0: 3431 2e39 3820 3139 3237 2e35 362c 2d34 41.98 1927.56,-4\n+000240e0: 3832 2e39 3620 3138 3731 2e39 2c2d 3537 82.96 1871.9,-57\n+000240f0: 392e 3534 2031 3831 372e 3035 2c2d 3537 9.54 1817.05,-57\n+00024100: 352e 3736 2031 3731 302e 3536 2c2d 3630 5.76 1710.56,-60\n+00024110: 382e 3720 3135 3936 2e30 392c 2d36 3434 8.7 1596.09,-644\n+00024120: 2e31 3120 3132 3234 2e36 372c 2d36 3534 .11 1224.67,-654\n+00024130: 2e31 3320 3131 3033 2e33 312c 2d36 3536 .13 1103.31,-656\n+00024140: 2e34 3922 2f3e 0a3c 706f 6c79 676f 6e20 .49\"/>.....module_src_gro\n+00024230: 6d61 6373 5f70 756c 6c69 6e67 2623 3435 macs_pulling-\n+00024240: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00024250: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib..\n+00024300: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...<\n+000243c0: 6720 6964 3d22 6564 6765 3235 3122 2063 g id=\"edge251\" c\n+000243d0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000243f0: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n+00024400: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00024410: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+00024420: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+00024610: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00024620: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+00024630: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00024640: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+00024650: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y......module\n+000247d0: 5f73 7263 5f67 726f 6d61 6373 5f70 6263 _src_gromacs_pbc\n+000247e0: 7574 696c 3c2f 7469 746c 653e 0a3c 656c util..pbcutil\n+000248b0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...<\n+00024900: 6720 6964 3d22 6564 6765 3235 3622 2063 g id=\"edge256\" c\n+00024910: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00024930: 726f 6d61 6373 5f70 6263 7574 696c 2623 romacs_pbcutil&#\n+00024940: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00024950: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+00024960: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils......module_\n+00024ac0: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+00024ad0: 6d26 2334 353b 2667 743b 6d6f 6475 6c65 m->module\n+00024ae0: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00024af0: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware....\n+00024c30: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+00024ca0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+00024cb0: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n+00024cc0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00024cd0: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types...<\n+00024de0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n+00024e30: 6720 6964 3d22 6564 6765 3236 3322 2063 g id=\"edge263\" c\n+00024e40: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00024e60: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+00024e70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00024e80: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+00024e90: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c70 orces.....\n+00025000: 3c67 2069 643d 2265 6467 6532 3634 2220 .module_src_\n+00025030: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n+00025040: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00025050: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald....<\n+00025190: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000251a0: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+000251b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000251c0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+000251d0: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->..modul\n+00025200: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+00025210: 6e78 6d26 2334 353b 2667 743b 6d6f 6475 nxm->modu\n+00025220: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00025230: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n+00025240: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......\n+00025380: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00025390: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n+000253a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000253b0: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n+000253c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000253d0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+000253e0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+000253f0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00025400: 4d31 3433 372e 3135 2c2d 3730 382e 3833 M1437.15,-708.83\n+00025410: 4331 3437 322e 3937 2c2d 3638 342e 3832 C1472.97,-684.82\n+00025420: 2031 3536 332e 3434 2c2d 3632 342e 3038 1563.44,-624.08\n+00025430: 2031 3630 332e 3536 2c2d 3534 352e 3833 1603.56,-545.83\n+00025440: 2031 3634 372e 3339 2c2d 3436 302e 3335 1647.39,-460.35\n+00025450: 2031 3632 352e 3133 2c2d 3432 362e 3331 1625.13,-426.31\n+00025460: 2031 3632 302e 3536 2c2d 3333 302e 3335 1620.56,-330.35\n+00025470: 2031 3631 392e 3233 2c2d 3330 322e 3331 1619.23,-302.31\n+00025480: 2031 3632 302e 3037 2c2d 3239 3520 3136 1620.07,-295 16\n+00025490: 3134 2e35 362c 2d32 3637 2e34 3820 3136 14.56,-267.48 16\n+000254a0: 3132 2e38 332c 2d32 3538 2e38 3420 3136 12.83,-258.84 16\n+000254b0: 3130 2e31 362c 2d32 3439 2e35 3520 3136 10.16,-249.55 16\n+000254c0: 3038 2e30 382c 2d32 3431 2e34 3422 2f3e 08.08,-241.44\"/>\n+000254d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+000254e0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+000254f0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+00025500: 3d22 3136 3131 2e34 382c 2d32 3430 2e35 =\"1611.48,-240.5\n+00025510: 3720 3136 3035 2e38 332c 2d32 3331 2e36 7 1605.83,-231.6\n+00025520: 3120 3136 3034 2e36 352c 2d32 3432 2e31 1 1604.65,-242.1\n+00025530: 3420 3136 3131 2e34 382c 2d32 3430 2e35 4 1611.48,-240.5\n+00025540: 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 7\"/>.</g>.<!-- m\n+00025550: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00025560: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n+00025570: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00025580: 6373 5f6d 646c 6962 202d 2d3e 0a3c 6720 cs_mdlib -->.<g \n+00025590: 6964 3d22 6564 6765 3236 3122 2063 6c61 id=\"edge261\" cla\n+000255a0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+000255b0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+000255c0: 6d61 6373 5f6e 626e 786d 2623 3435 3b26 macs_nbnxm-&\n+000255d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000255e0: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib</tit\n+000255f0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00025600: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00025610: 6662 6662 6622 2064 3d22 4d31 3339 322e fbfbf\" d=\"M1392.\n+00025620: 3134 2c2d 3731 362e 3136 4331 3333 362e 14,-716.16C1336.\n+00025630: 3931 2c2d 3730 382e 3334 2031 3231 372e 91,-708.34 1217.\n+00025640: 3436 2c2d 3638 392e 3736 2031 3131 372e 46,-689.76 1117.\n+00025650: 3536 2c2d 3637 312e 3537 2031 3131 312e 56,-671.57 1111.\n+00025660: 3138 2c2d 3637 302e 3431 2031 3130 342e 18,-670.41 1104.\n+00025670: 3434 2c2d 3636 392e 3132 2031 3039 372e 44,-669.12 1097.\n+00025680: 3937 2c2d 3636 372e 3833 222f 3e0a 3c70 97,-667.83\"/>.<p\n+00025690: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+000256a0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+000256b0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+000256c0: 3039 382e 3539 2c2d 3636 342e 3338 2031 098.59,-664.38 1\n+000256d0: 3038 382e 3039 2c2d 3636 352e 3831 2031 088.09,-665.81 1\n+000256e0: 3039 372e 3138 2c2d 3637 312e 3234 2031 097.18,-671.24 1\n+000256f0: 3039 382e 3539 2c2d 3636 342e 3338 222f 098.59,-664.38\"/\n+00025700: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00025710: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n+00025720: 626e 786d 2623 3435 3b26 6774 3b6d 6f64 bnxm->mod\n+00025730: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00025740: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->.<g id\n+00025750: 3d22 6564 6765 3236 3222 2063 6c61 7373 =\"edge262\" 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6,-95.39 1839.65\n+00025930: 2c2d 3939 2e36 3620 3138 3430 2e32 2c2d ,-99.66 1840.2,-\n+00025940: 3932 2e36 3822 2f3e 0a3c 2f67 3e0a 3c21 92.68\"/>.</g>.<!\n+00025950: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00025960: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00025970: 7263 6573 5f61 7768 2623 3435 3b26 6774 rces_awh->\n+00025980: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00025990: 6163 735f 6d64 7479 7065 7320 2d2d 3e0a acs_mdtypes -->.\n+000259a0: 3c67 2069 643d 2265 6467 6532 3730 2220 <g id=\"edge270\" \n+000259b0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+000259c0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+000259d0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+000259e0: 666f 7263 6573 5f61 7768 2623 3435 3b26 forces_awh-&\n+000259f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00025a00: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n+00025a10: 6974 6c65 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dule_src_gromacs\n+00025be0: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+00025bf0: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n+00025c00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00025c10: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c70 dspan......module_src_gr\n+00025e10: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00025e20: 7263 6573 5f61 7768 2623 3435 3b26 6774 rces_awh->\n+00025e30: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00025e40: 6163 735f 676d 786c 6962 3c2f 7469 746c acs_gmxlib......mod\n+00026000: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00026010: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+00026020: 7768 2623 3435 3b26 6774 3b6d 6f64 756c wh->modul\n+00026030: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00026040: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......mod\n+00026230: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00026240: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+00026250: 7768 2623 3435 3b26 6774 3b6d 6f64 756c wh->modul\n+00026260: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n+00026270: 616a 6563 746f 7279 3c2f 7469 746c 653e ajectory\n+00026280: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n+000265a0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+000265b0: 6965 645f 666f 7263 6573 5f61 7768 2623 ied_forces_awh&#\n+000265c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000265d0: 635f 6772 6f6d 6163 735f 7261 6e64 6f6d c_gromacs_random\n+000265e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_\n+000267d0: 7372 635f 7072 6f67 7261 6d73 5f6d 6472 src_programs_mdr\n+000267e0: 756e 5f74 6573 7473 2623 3435 3b26 6774 un_tests->\n+000267f0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00026800: 6163 735f 746f 6f6c 733c 2f74 6974 6c65 acs_tools</title\n+00026810: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00026820: 6e65 2220 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3c67 cs_gmxana -->.<g\n+00026ae0: 2069 643d 2265 6467 6532 3831 2220 636c id=\"edge281\" cl\n+00026af0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00026b00: 6c65 3e6d 6f64 756c 655f 7372 635f 7072 le>module_src_pr\n+00026b10: 6f67 7261 6d73 5f6d 6472 756e 5f74 6573 ograms_mdrun_tes\n+00026b20: 7473 2623 3435 3b26 6774 3b6d 6f64 756c ts->modul\n+00026b30: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00026b40: 7861 6e61 3c2f 7469 746c 653e 0a3c 7061 xana..<\n+00026d20: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00026d30: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+00026d40: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+00026d50: 3132 3332 2e38 382c 2d31 3238 312e 3620 1232.88,-1281.6 \n+00026d60: 3132 3232 2e39 342c 2d31 3238 352e 3237 1222.94,-1285.27\n+00026d70: 2031 3233 332c 2d31 3238 382e 3620 3132 1233,-1288.6 12\n+00026d80: 3332 2e38 382c 2d31 3238 312e 3622 2f3e 32.88,-1281.6\"/>\n+00026d90: 0a3c 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0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n+00027600: 7372 635f 7072 6f67 7261 6d73 5f6d 6472 src_programs_mdr\n+00027610: 756e 5f74 6573 7473 2623 3435 3b26 6774 un_tests->\n+00027620: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00027630: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald</title\n+00027640: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00027650: 6e65 2220 7374 726f 6b65 3d22 2332 6363 ne\" stroke=\"#2cc\n+00027660: 6332 3822 2073 7472 6f6b 652d 6461 7368 c28\" stroke-dash\n+00027670: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00027680: 3134 332e 3835 2c2d 3130 322e 3232 4331 143.85,-102.22C1\n+00027690: 3535 2e30 322c 2d31 3033 2e36 3420 3136 55.02,-103.64 16\n+000276a0: 362e 3633 2c2d 3130 342e 3931 2031 3737 6.63,-104.91 177\n+000276b0: 2e35 362c 2d31 3035 2e37 3420 3632 302e .56,-105.74 620.\n+000276c0: 3334 2c2d 3133 392e 3534 2031 3733 362e 34,-139.54 1736.\n+000276d0: 3035 2c2d 3738 2e32 3220 3231 3735 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['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@@ -31,27 +31,27 @@\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', ['../path_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2path_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['path_2ecpp_32', ['path.cpp', ['../tests_2path_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../path_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 ['pbc_5fsimd_2ecpp_37', ['pbc_simd.cpp', ['../pbc__simd_8cpp.xhtml', 1, '']]],\n ['pbc_5fsimd_2eh_38', ['pbc_simd.h', ['../pbc__simd_8h.xhtml', 1, '']]],\n- ['pbcenums_2ecpp_39', ['pbcenums.cpp', ['../tests_2pbcenums_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../pbcenums_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pbcenums_2ecpp_39', ['pbcenums.cpp', ['../pbcenums_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2pbcenums_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pbcenums_2eh_40', ['pbcenums.h', ['../pbcenums_8h.xhtml', 1, '']]],\n ['pdb2gmx_2ecpp_41', ['pdb2gmx.cpp', ['../tests_2pdb2gmx_8cpp.xhtml', 1, '']]],\n ['periodicactions_2ecpp_42', ['periodicactions.cpp', ['../periodicactions_8cpp.xhtml', 1, '']]],\n ['periodicactions_2eh_43', ['periodicactions.h', ['../periodicactions_8h.xhtml', 1, '']]],\n ['periodicactions_5fbasic_2ecpp_44', ['periodicactions_basic.cpp', ['../periodicactions__basic_8cpp.xhtml', 1, '']]],\n ['periodicactions_5fconstraints_2ecpp_45', ['periodicactions_constraints.cpp', ['../periodicactions__constraints_8cpp.xhtml', 1, '']]],\n@@ -74,16 +74,16 @@\n ['plumedoptions_2eh_60', ['plumedOptions.h', ['../plumedOptions_8h.xhtml', 1, '']]],\n ['plumedtestutils_2ecpp_61', ['plumedTestUtils.cpp', ['../plumedTestUtils_8cpp.xhtml', 1, '']]],\n ['plumedtestutils_2eh_62', ['plumedTestUtils.h', ['../plumedTestUtils_8h.xhtml', 1, '']]],\n ['pmalloc_2ecpp_63', ['pmalloc.cpp', ['../pmalloc_8cpp.xhtml', 1, '']]],\n ['pmalloc_2eh_64', ['pmalloc.h', ['../pmalloc_8h.xhtml', 1, '']]],\n ['pmalloc_5fhip_2ecpp_65', ['pmalloc_hip.cpp', ['../pmalloc__hip_8cpp.xhtml', 1, '']]],\n ['pmalloc_5fsycl_2ecpp_66', ['pmalloc_sycl.cpp', ['../pmalloc__sycl_8cpp.xhtml', 1, '']]],\n- ['pme_2ecpp_67', ['pme.cpp', ['../tests_2pme_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../pme_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pme_2ecpp_67', ['pme.cpp', ['../pme_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2pme_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pme_2eh_68', ['pme.h', ['../pme_8h.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_2eh_69', ['pme_coordinate_receiver_gpu.h', ['../pme__coordinate__receiver__gpu_8h.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_5fimpl_2ecpp_70', 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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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['simd_5fmemory_2eh_408', ['simd_memory.h', ['../simd__memory_8h.xhtml', 1, '']]],\n ['simd_5fsupport_2eh_409', ['simd_support.h', ['../simd__support_8h.xhtml', 1, '']]],\n ['simd_5fwidth_410', ['simd_width', ['../namespacegmx.xhtml#ad2defc5df98b53733b2d299c76788b05', 1, 'gmx']]],\n ['simdbitmask_411', ['SimdBitMask', ['../namespacegmx.xhtml#afb42c13ecb6e9bac5d3b89e89143257f', 1, 'gmx']]],\n ['simdbool_412', ['SimdBool', ['../namespacegmx.xhtml#a307172d59a1a7c9ed87bc2cb4df83efa', 1, 'gmx']]],\n ['simdcheck_413', ['simdCheck', ['../namespacegmx.xhtml#a3dfaae36144016a6b9ef7524dfbbb815', 1, 'gmx']]],\n- ['simddbool_414', ['simddbool', ['../classgmx_1_1SimdDBool.xhtml', 1, 'gmx::SimdDBool'],\n- ['../classgmx_1_1SimdDBool.xhtml#ad4d8f87a8e48ad39d6600c271dc37a02', 1, 'gmx::SimdDBool::SimdDBool()']\n+ ['simddbool_414', ['simddbool', ['../classgmx_1_1SimdDBool.xhtml#ad4d8f87a8e48ad39d6600c271dc37a02', 1, 'gmx::SimdDBool::SimdDBool()'],\n+ ['../classgmx_1_1SimdDBool.xhtml', 1, 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['../md__enums_8h.xhtml#a1df3eedfba9424ae3e518284a453d95cac9f88e098f6fe4e4e112eeb05ccb9671', 1, 'md_enums.h']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/xml/index.xml.gz", "source2": "./usr/share/doc/gromacs/html/doxygen/xml/index.xml.gz", "unified_diff": null, "details": [{"source1": "index.xml", "source2": "index.xml", "unified_diff": null, "details": [{"source1": "index.xml", "source2": "index.xml", "comments": ["Ordering differences only"], "unified_diff": "@@ -76313,19 +76313,19 @@\n \n main\n \n \n \n abstractdata.cpp\n \n- \n- arraydata.cpp\n+ \n+ analysisdata.cpp\n \n- \n- arraydata.cpp\n+ \n+ analysisdata.cpp\n \n \n dataframe.cpp\n \n \n datamodule.cpp\n \n@@ -76346,95 +76346,83 @@\n \n \n datastorage.h\n \n \n framelocaldata.h\n \n- \n- average.cpp\n- \n- \n- average.cpp\n- \n \n displacement.cpp\n \n \n 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- analysisdata.cpp\n+ \n+ arraydata.cpp\n \n- \n- analysisdata.cpp\n+ \n+ arraydata.cpp\n+ \n+ \n+ average.cpp\n+ \n+ \n+ average.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@@ -76490,23 +76478,35 @@\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@@ -76538,20 +76538,14 @@\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@@ -76559,40 +76553,40 @@\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.cpp\n- \n- \n- densityfittingamplitudelookup.cpp\n- \n \n densityfittingamplitudelookup.h\n \n- \n- densityfittingforceprovider.h\n+ \n+ densityfittingforceprovider.cpp\n \n- \n- densityfittingoptions.cpp\n+ \n+ densityfittingforceprovider.cpp\n \n- \n- densityfittingoptions.cpp\n+ \n+ densityfittingforceprovider.h\n \n \n densityfittingoptions.h\n \n \n densityfittingoutputprovider.cpp\n \n@@ -76607,29 +76601,41 @@\n \n \n densityfitting.cpp\n \n \n densityfitting.cpp\n \n- \n- densityfittingforceprovider.cpp\n+ \n+ densityfittingamplitudelookup.cpp\n \n- \n- densityfittingforceprovider.cpp\n+ \n+ densityfittingamplitudelookup.cpp\n+ \n+ \n+ densityfittingoptions.cpp\n+ \n+ \n+ densityfittingoptions.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@@ -76640,38 +76646,32 @@\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@@ -76751,79 +76751,79 @@\n \n __PLUMED_HAS_DLOPEN\n \n \n \n plumedTestUtils.h\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.h\n+ \n+ cmdlinehelpmodule.cpp\n \n- \n- cmdlinehelpwriter.cpp\n+ \n+ cmdlinehelpmodule.cpp\n \n- \n- cmdlinehelpwriter.cpp\n+ \n+ cmdlinehelpmodule.h\n \n \n cmdlinehelpwriter.h\n \n \n cmdlineinit.cpp\n \n@@ -76988,44 +76988,14 @@\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@@ -77081,19 +77051,19 @@\n \n \n shellcompletions.cpp\n \n \n shellcompletions.h\n \n- \n- cmdlinehelpmodule.cpp\n+ \n+ cmdlinehelpwriter.cpp\n \n- \n- cmdlinehelpmodule.cpp\n+ \n+ cmdlinehelpwriter.cpp\n \n \n cmdlinemodulemanagertest.cpp\n \n \n cmdlinemodulemanagertest.h\n \n@@ -77156,14 +77126,44 @@\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@@ -77213,14 +77213,20 @@\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@@ -77231,14 +77237,20 @@\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@@ -77249,17 +77261,29 @@\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@@ -77285,125 +77309,35 @@\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@@ -77654,14 +77588,23 @@\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@@ -77672,29 +77615,86 @@\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@@ -78722,14 +78722,20 @@\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@@ -79085,20 +79091,14 @@\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@@ -79106,50 +79106,14 @@\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@@ -79418,14 +79382,101 @@\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@@ -81005,101 +81056,14 @@\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@@ -81134,14 +81098,41 @@\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@@ -81575,41 +81566,14 @@\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@@ -81713,14 +81677,53 @@\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@@ -81953,14 +81956,119 @@\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@@ -82562,14 +82670,20 @@\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@@ -82658,14 +82772,122 @@\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@@ -82985,38 +83207,26 @@\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@@ -83177,89 +83387,14 @@\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@@ -83336,745 +83471,109 @@\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- 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+ mrcdensitymap.cpp\n \n- \n- filetypes.cpp\n+ \n+ mrcdensitymap.cpp\n \n- \n- h5md.cpp\n+ \n+ mrcserializer.cpp\n \n- \n- h5md.cpp\n+ \n+ mrcserializer.cpp\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+ readinp.cpp\n+ \n+ read_inpfile\n \n- \n- findLabelInLine\n+ \n+ flatKeyValueTreeFromInpFile\n \n- \n- read_xpm_entry\n+ \n+ sort_inp\n \n- \n- read_xpm_matrix\n+ \n+ write_inpfile\n \n- \n- matrix2real\n+ \n+ replace_inp_entry\n \n- \n- write_xpm_header\n+ \n+ search_einp\n \n- \n- calc_nmid\n+ \n+ mark_einp_set\n \n- \n- write_xpm_map3\n+ \n+ get_einp\n \n- \n- pr_simple_cmap\n+ \n+ get_eint\n \n- \n- pr_discrete_cmap\n+ \n+ get_eint\n \n- \n- write_xpm_map_split\n+ \n+ get_eint64\n \n- \n- write_xpm_map\n+ \n+ get_eint64\n \n- \n- writeXpmAxis\n+ \n+ get_ereal\n \n- \n- write_xpm_data\n+ \n+ get_ereal\n \n- \n- write_xpm_data3\n+ \n+ get_estr\n \n- \n- write_xpm_data_split\n+ \n+ get_estr\n \n- \n- write_xpm_m\n+ \n+ get_eeenum\n \n- \n- write_xpm3\n+ \n+ get_eeenum\n \n- \n- write_xpm3\n+ \n+ get_eenum\n \n- \n- write_xpm_split\n+ \n+ printStringNewline\n \n- \n- write_xpm_split\n+ \n+ printStringNoNewline\n \n- \n- write_xpm\n+ \n+ setStringEntry\n \n- \n- write_xpm\n+ \n+ setStringEntry\n \n \n- \n- matio.cpp\n+ \n+ readinp.cpp\n+ \n+ \n+ xvgio.cpp\n \n \n timecontrol.cpp\n \n \n timecontrol.cpp\n \n@@ -84089,14 +83588,41 @@\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@@ -84149,44 +83675,14 @@\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@@ -87566,47 +87062,14 @@\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@@ -89168,14 +88631,47 @@\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@@ -89309,53 +88805,14 @@\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@@ -89465,14 +88922,53 @@\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@@ -90014,71 +89510,53 @@\n \n \n calch.h\n \n calc_h_pos\n \n \n- \n- convparm.h\n- \n- shouldConvertInteractionType\n- \n- \n- convertInteractionsOfType\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+ convparm.cpp\n+ \n+ round_check\n \n- \n- scale_conf\n+ \n+ set_ljparams\n \n- \n- read_bfac\n+ \n+ assign_param\n \n- \n- set_pdb_conf_bfac\n+ \n+ enter_params\n \n- \n- pdb_legend\n+ \n+ append_interaction\n \n- \n- visualize_images\n+ \n+ enter_function\n \n- \n- visualize_box\n+ \n+ shouldConvertInteractionType\n \n- \n- calc_rotmatrix\n+ \n+ convertInteractionsOfType\n \n- \n- renum_resnr\n+ \n+ \n+ convparm.cpp\n+ \n+ \n+ convparm.h\n+ \n+ shouldConvertInteractionType\n \n- \n- gmx_editconf\n+ \n+ convertInteractionsOfType\n \n \n- \n- editconf.cpp\n- \n \n editconf.h\n \n gmx_editconf\n \n \n \n@@ -90383,14 +89861,29 @@\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@@ -90431,68 +89924,20 @@\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@@ -90626,14 +90071,23 @@\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@@ -90692,125 +90146,14 @@\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@@ -90983,14 +90326,50 @@\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@@ -91604,14 +90983,53 @@\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@@ -91700,152 +91118,140 @@\n \n filter_ter\n \n \n choose_ter\n \n \n- \n- convparm.cpp\n- \n- round_check\n+ \n+ editconf.cpp\n+ \n+ NPA\n \n- \n- set_ljparams\n+ \n+ NFILE\n \n- \n- assign_param\n+ \n+ calc_mass\n \n- \n- enter_params\n+ \n+ calc_geom\n \n- \n- append_interaction\n+ \n+ center_conf\n \n- \n- enter_function\n+ \n+ scale_conf\n \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- convparm.cpp\n+ \n+ editconf.cpp\n \n- \n- genconf.cpp\n- \n+ \n+ genion.cpp\n+ \n NFILE\n \n- \n- rand_rot\n+ \n+ groupsCloserThanCutoffWithPbc\n \n- \n- gmx_genconf\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- genconf.cpp\n+ \n+ genion.cpp\n \n- \n- gpp_atomtype.cpp\n- \n- search_atomtypes\n+ \n+ genrestr.cpp\n+ \n+ npargs\n+ \n+ \n+ NFILE\n+ \n+ \n+ gmx_genrestr\n \n \n- \n- gpp_atomtype.cpp\n+ \n+ genrestr.cpp\n \n \n gpp_bond_atomtype.cpp\n \n \n gpp_bond_atomtype.cpp\n \n \n grompp_directives.cpp\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+ tomorse.cpp\n+ \n+ read_dissociation_energies\n \n- \n- generate_trial_conf\n+ \n+ nequal\n \n- \n- isInsertionAllowed\n+ \n+ search_e_diss\n \n- \n- insert_mols\n+ \n+ convert_harmonics\n \n \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+ tomorse.h\n+ \n+ convert_harmonics\n \n \n- \n- solvate.cpp\n- \n \n topdirs.cpp\n \n \n topdirs.cpp\n \n DeprecatedDirectives\n@@ -91898,35 +91304,14 @@\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@@ -92555,20 +91940,14 @@\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@@ -93248,14 +92627,20 @@\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@@ -94121,14 +93506,32 @@\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@@ -94337,35 +93740,14 @@\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@@ -94445,32 +93827,14 @@\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@@ -94478,14 +93842,59 @@\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@@ -94508,20 +93917,14 @@\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@@ -94553,14 +93956,26 @@\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@@ -94733,19 +94148,19 @@\n \n pr_rvecs\n \n \n prRVecs\n \n \n- \n- invertmatrix.cpp\n+ \n+ neldermead.cpp\n \n- \n- invertmatrix.cpp\n+ \n+ neldermead.cpp\n \n \n nrjac.cpp\n \n do_rotate\n \n \n@@ -94778,35 +94193,35 @@\n \n \n coordinatetransformation.cpp\n \n \n coordinatetransformation.cpp\n \n- \n- dofit.cpp\n- \n- \n- exponentialmovingaverage.cpp\n- \n- \n- exponentialmovingaverage.cpp\n+ \n+ densityfit.cpp\n \n- \n- functions.cpp\n+ \n+ densityfit.cpp\n \n- \n- functions.cpp\n+ \n+ dofit.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@@ -94832,29 +94247,50 @@\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@@ -94895,20 +94331,14 @@\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@@ -94949,14 +94379,107 @@\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@@ -95348,44 +94871,14 @@\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@@ -95462,14 +94955,20 @@\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@@ -96407,14 +95906,20 @@\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@@ -96497,14 +96002,20 @@\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@@ -96584,107 +96095,14 @@\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@@ -96713,19 +96131,43 @@\n \n GPU_CONSTRAINTS_SUPPORTED\n \n \n \n constrtestrunners_gpu.cpp\n \n- \n- energydrifttracker.cpp\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- energydrifttracker.cpp\n+ \n+ ebin.cpp\n \n \n energyoutput.cpp\n \n conrmsd_nm\n \n \n@@ -96875,62 +96317,35 @@\n \n GPU_SETTLE_SUPPORTED\n \n \n \n settletestrunners_gpu.cpp\n \n- \n- shake.cpp\n- \n- \n- shake.cpp\n- \n- \n- simulationsignal.cpp\n- \n- \n- simulationsignal.cpp\n- \n- \n- updategroupscog.cpp\n+ \n+ updategroups.cpp\n \n- \n- updategroupscog.cpp\n+ \n+ updategroups.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@@ -97127,23 +96542,23 @@\n \n integrateVVFirstStep\n \n \n integrateVVSecondStep\n \n \n- \n- updategroups.cpp\n- \n- \n- updategroups.cpp\n- \n \n updategroups.h\n \n+ \n+ updategroupscog.cpp\n+ \n+ \n+ updategroupscog.cpp\n+ \n \n updategroupscog.h\n \n \n vcm.cpp\n \n enumValueToString\n@@ -97214,14 +96629,20 @@\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@@ -97247,110 +96668,17 @@\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@@ -97358,23 +96686,14 @@\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@@ -97469,20 +96788,14 @@\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@@ -97499,59 +96812,14 @@\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@@ -97844,20 +97112,14 @@\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@@ -98285,38 +97547,26 @@\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@@ -98501,14 +97751,32 @@\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@@ -98516,86 +97784,14 @@\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@@ -99833,29 +99029,14 @@\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@@ -100010,14 +99191,29 @@\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@@ -100106,19 +99302,19 @@\n \n \n behaviorcollection.cpp\n \n \n behaviorcollection.h\n \n- \n- filenameoption.cpp\n+ \n+ filenameoptionmanager.cpp\n \n- \n- filenameoption.cpp\n+ \n+ filenameoptionmanager.cpp\n \n \n filenameoptionstorage.h\n \n \n isectionstorage.h\n \n@@ -100157,19 +99353,19 @@\n \n \n repeatingsection.h\n \n \n abstractoptionstorage.cpp\n \n- \n- filenameoptionmanager.cpp\n+ \n+ filenameoption.cpp\n \n- \n- filenameoptionmanager.cpp\n+ \n+ filenameoption.cpp\n \n \n option.cpp\n \n \n repeatingsection.cpp\n \n@@ -100355,14 +99551,92 @@\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@@ -100496,20 +99770,14 @@\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@@ -100553,91 +99821,19 @@\n \n \n com.cpp\n \n \n com.cpp\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+ pbcenums.cpp\n \n- \n- mshift.cpp\n+ \n+ pbcenums.cpp\n \n \n pull.h\n \n c_pullGroupPbcMargin\n \n \n@@ -100820,236 +100016,14 @@\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@@ -101123,164 +100097,14 @@\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@@ -101288,14 +100112,20 @@\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@@ -101303,20 +100133,14 @@\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@@ -101333,32 +100157,32 @@\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@@ -101717,14 +100541,146 @@\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@@ -102353,14 +101309,20 @@\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@@ -103454,146 +102416,14 @@\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@@ -103640,20 +102470,14 @@\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@@ -103814,50 +102638,14 @@\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@@ -103898,14 +102686,50 @@\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@@ -104021,164 +102845,14 @@\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@@ -105251,14 +103925,29 @@\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@@ -105434,35 +104123,14 @@\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@@ -105566,47 +104234,14 @@\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@@ -105644,14 +104279,47 @@\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@@ -105869,14 +104537,104 @@\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@@ -105908,14 +104666,20 @@\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@@ -106133,95 +104897,14 @@\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@@ -106358,113 +105041,14 @@\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@@ -106508,14 +105092,98 @@\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@@ -106652,170 +105320,203 @@\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- angle.h\n+ \n+ clustsize.cpp\n+ \n+ \n+ cmdlinerunner.cpp\n+ \n+ \n+ cmdlinerunner.cpp\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@@ -106853,79 +105554,70 @@\n \n nsc_dclm_pbc\n \n \n \n surfacearea.cpp\n \n- \n- surfacearea.h\n- \n- FLAG_DOTS\n- \n- \n- FLAG_VOLUME\n- \n- \n- FLAG_ATOM_AREA\n+ \n+ test_selection.cpp\n+ \n+ main\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- topologyinformation.cpp\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- topologyinformation.cpp\n+ \n+ utility.h\n \n \n alignedallocator.cpp\n \n \n alignedallocator.cpp\n \n@@ -106985,20 +105677,14 @@\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@@ -107285,14 +105971,74 @@\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@@ -107747,26 +106493,53 @@\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@@ -107870,74 +106643,14 @@\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@@ -107948,14 +106661,20 @@\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@@ -108026,50 +106745,23 @@\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@@ -108182,17 +106874,497 @@\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@@ -108224,44 +107396,299 @@\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- nonbonded_bench.cpp\n- \n- \n- nonbonded_bench.cpp\n- \n \n normalmodes.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+ \n+ orires.cpp\n+ \n \n outputfiles.cpp\n \n \n periodicactions.cpp\n \n \n@@ -108275,29 +107702,593 @@\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@@ -108305,14 +108296,23 @@\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@@ -108470,14 +108470,20 @@\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@@ -108527,20 +108533,14 @@\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-Debian_2025.0_2.pdf", "source2": "./usr/share/doc/gromacs/html/manual-2025.0-Debian_2025.0_2.pdf", "unified_diff": null, "details": [{"source1": "pdftotext {} -", "source2": "pdftotext {} -", "unified_diff": "@@ -17671,15 +17671,15 @@\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 2026:\n+\u00a9 2001 \u2013 2025:\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 596)), 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": "@@ -4449,15 +4449,15 @@\n 00011600: 792c 2055 6e69 7665 7273 6974 7920 6f66 y, University of\n 00011610: 2047 726f 6e69 6e67 656e 2e0a 4e69 6a65 Groningen..Nije\n 00011620: 6e62 6f72 6768 2034 2c20 3937 3437 2041 nborgh 4, 9747 A\n 00011630: 4720 4772 6f6e 696e 6765 6e2c 2054 6865 G Groningen, The\n 00011640: 204e 6574 6865 726c 616e 6473 2e3c 2f70 Netherlands..
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The GROMACS \n 000116a0: 6465 7665 6c6f 706d 656e 7420 7465 616d development team\n 000116b0: 7320 6174 2074 6865 2052 6f79 616c 2049 s at the Royal I\n 000116c0: 6e73 7469 7475 7465 206f 6620 5465 6368 nstitute of Tech\n 000116d0: 6e6f 6c6f 6779 2061 6e64 0a55 7070 7361 nology and.Uppsa\n 000116e0: 6c61 2055 6e69 7665 7273 6974 792c 2053 la University, S\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 2026:\n+\u00a9 2001 \u2013 2025:\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. 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