{"diffoscope-json-version": 1, "source1": "/srv/reproducible-results/rbuild-debian/r-b-build.74cO7jcb/b1/gromacs_2025.1-1_amd64.changes", "source2": "/srv/reproducible-results/rbuild-debian/r-b-build.74cO7jcb/b2/gromacs_2025.1-1_amd64.changes", "unified_diff": null, "details": [{"source1": "Files", "source2": "Files", "unified_diff": "@@ -1,9 +1,9 @@\n \n- 4ef60c121cd66ee98c1dd830af7cc064 46061052 science optional gromacs-data_2025.1-1_all.deb\n+ 308abb7fbc03ec935b48082b39879757 46061012 science optional gromacs-data_2025.1-1_all.deb\n 0555a3f3e03562af9582051c44b8b51a 1031428 debug optional gromacs-dbgsym_2025.1-1_amd64.deb\n eba2c22a5c8f21f66d7e50c4133432f6 60596 science optional gromacs_2025.1-1_amd64.deb\n 4253e20419f094714b48715d1f0d7f95 174892 libdevel optional libgromacs-dev_2025.1-1_amd64.deb\n 54eed8f56c2905e711ac5a241d45c10a 569939160 debug optional libgromacs10-dbgsym_2025.1-1_amd64.deb\n 87ef2c5971d76578de485224849a7920 33242648 libs optional 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"unified_diff": "@@ -1,13 +1,13 @@\n Package: gromacs-data\n Source: gromacs\n Version: 2025.1-1\n Architecture: all\n Maintainer: Debichem Team \n-Installed-Size: 329335\n+Installed-Size: 329334\n Depends: libjs-mathjax\n Recommends: gromacs\n Section: science\n Priority: optional\n Multi-Arch: foreign\n Homepage: https://www.gromacs.org/\n Description: GROMACS molecular dynamics sim, data and documentation\n"}, {"source1": "./md5sums", "source2": "./md5sums", "unified_diff": null, "details": [{"source1": "./md5sums", "source2": "./md5sums", "comments": ["Files differ"], "unified_diff": null}]}]}]}, {"source1": "data.tar.xz", "source2": "data.tar.xz", "unified_diff": null, "details": [{"source1": "data.tar", "source2": "data.tar", "unified_diff": null, "details": [{"source1": "file list", "source2": "file list", "unified_diff": "@@ -4906,15 +4906,15 @@\n -rw-r--r-- 0 root (0) root (0) 57841 2025-03-12 01:30:11.000000 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6c65 5f73 g>.<!-- module_s\n-00001900: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n-00001910: 6570 726f 6365 7373 202d 2d3e 0a3c 6720 eprocess -->.<g \n-00001920: 6964 3d22 6e6f 6465 3136 2220 636c 6173 id=\"node16\" clas\n-00001930: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n-00001940: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00001950: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-00001960: 733c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 s..gmxpreprocess....module_src_pro\n-00001ac0: 6772 616d 735f 6d64 7275 6e5f 7465 7374 grams_mdrun_test\n-00001ad0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00001ae0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00001af0: 7072 6570 726f 6365 7373 3c2f 7469 746c preprocess....<\n-00001cf0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00001d00: 726f 6d61 6373 5f6d 6473 7061 6e20 2d2d romacs_mdspan --\n-00001d10: 3e0a 3c67 2069 643d 226e 6f64 6531 3822 >..<\n-00001d30: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00001d40: 5f67 726f 6d61 6373 5f6d 6473 7061 6e3c _gromacs_mdspan<\n-00001d50: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>..\n-00001db0: 3c74 6578 7420 7465 7874 2d61 6e63 686f mdspa\n-00001e10: 6e3c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 n....mo\n-00001e90: 6475 6c65 5f73 7263 5f70 726f 6772 616d dule_src_program\n-00001ea0: 735f 6d64 7275 6e5f 7465 7374 7326 2334 s_mdrun_tests\n-00001eb0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00001ec0: 5f67 726f 6d61 6373 5f6d 6473 7061 6e3c _gromacs_mdspan<\n-00001ed0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00001ee0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00001ef0: 3d22 7265 6422 2064 3d22 4d31 3433 2e37 =\"red\" d=\"M143.7\n-00001f00: 312c 2d38 322e 3336 4331 3534 2e36 2c2d 1,-82.36C154.6,-\n-00001f10: 3830 2e39 3720 3136 352e 3931 2c2d 3739 80.97 165.91,-79\n-00001f20: 2e37 3120 3137 362e 3536 2c2d 3738 2e38 .71 176.56,-78.8\n-00001f30: 3720 3631 342e 3839 2c2d 3434 2e31 3920 7 614.89,-44.19 \n-00001f40: 3230 3437 2e33 2c2d 3332 2e36 3620 3233 2047.3,-32.66 23\n-00001f50: 3232 2e35 372c 2d33 302e 3734 222f 3e0a 22.57,-30.74\"/>.\n-00001f60: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 <polygon fill=\"r\n-00001f70: 6564 2220 7374 726f 6b65 3d22 7265 6422 ed\" stroke=\"red\"\n-00001f80: 2070 6f69 6e74 733d 2232 3332 322e 3634 points=\"2322.64\n-00001f90: 2c2d 3334 2e32 3420 3233 3332 2e36 312c ,-34.24 2332.61,\n-00001fa0: 2d33 302e 3637 2032 3332 322e 3539 2c2d -30.67 2322.59,-\n-00001fb0: 3237 2e32 3420 3233 3232 2e36 342c 2d33 27.24 2322.64,-3\n-00001fc0: 342e 3234 222f 3e0a 3c2f 673e 0a3c 212d 4.24\"/>.</g>.<!-\n-00001fd0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00001fe0: 6d61 6373 5f6f 6e6c 696e 6568 656c 7020 macs_onlinehelp \n-00001ff0: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6532 -->.<g id=\"node2\n-00002000: 3322 2063 6c61 7373 3d22 6e6f 6465 223e 3\" class=\"node\">\n-00002010: 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7263 5f67 726f 6d61 module_src_groma\n-00002e50: 6373 5f6f 6e6c 696e 6568 656c 703c 2f74 cs_onlinehelp</t\n-00002e60: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00002e70: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00002e80: 2332 3832 6663 6322 2064 3d22 4d38 3835 #282fcc\" d=\"M885\n-00002e90: 2e39 392c 2d31 3039 312e 3039 4339 3033 .99,-1091.09C903\n-00002ea0: 2e35 382c 2d31 3038 382e 3833 2039 3233 .58,-1088.83 923\n-00002eb0: 2e39 392c 2d31 3038 362e 3433 2039 3432 .99,-1086.43 942\n-00002ec0: 2e35 362c 2d31 3038 342e 3739 2031 3233 .56,-1084.79 123\n-00002ed0: 382e 3238 2c2d 3130 3538 2e36 3420 3133 8.28,-1058.64 13\n-00002ee0: 3133 2e33 342c 2d31 3036 382e 3539 2031 13.34,-1068.59 1\n-00002ef0: 3630 392e 3536 2c2d 3130 3438 2e37 3920 609.56,-1048.79 \n-00002f00: 3136 3435 2c2d 3130 3436 2e34 3220 3136 1645,-1046.42 16\n-00002f10: 3834 2e39 322c 2d31 3034 332e 3233 2031 84.92,-1043.23 1\n-00002f20: 3731 352e 3531 2c2d 3130 3430 2e36 3722 715.51,-1040.67\"\n-00002f30: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00002f40: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00002f50: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-00002f60: 7473 3d22 3137 3135 2e38 332c 2d31 3034 ts=\"1715.83,-104\n-00002f70: 342e 3136 2031 3732 352e 352c 2d31 3033 4.16 1725.5,-103\n-00002f80: 392e 3833 2031 3731 352e 3234 2c2d 3130 9.83 1715.24,-10\n-00002f90: 3337 2e31 3820 3137 3135 2e38 332c 2d31 37.18 1715.83,-1\n-00002fa0: 3034 342e 3136 222f 3e0a 3c2f 673e 0a3c 044.16\"/>.</g>.<\n-00002fb0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00002fc0: 726f 6d61 6373 5f6f 7074 696f 6e73 202d romacs_options -\n-00002fd0: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3332 ->.<g id=\"node32\n-00002fe0: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n-00002ff0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00003000: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n-00003010: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...options\n-00003140: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n-00003150: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-000031c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000031d0: 5f63 6f6d 6d61 6e64 6c69 6e65 2623 3435 _commandline-\n-000031e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000031f0: 6772 6f6d 6163 735f 6f70 7469 6f6e 733c gromacs_options<\n-00003200: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00003210: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00003220: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00003230: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00003240: 2220 643d 224d 3838 362e 3739 2c2d 3130 \" d=\"M886.79,-10\n-00003250: 3931 2e34 3543 3930 342e 3231 2c2d 3130 91.45C904.21,-10\n-00003260: 3839 2e32 3820 3932 342e 332c 2d31 3038 89.28 924.3,-108\n-00003270: 362e 3835 2039 3432 2e35 362c 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rx=\"39.7\" ry=\"13\n-00003610: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.statistics...<\n-000036d0: 6720 6964 3d22 6564 6765 3722 2063 6c61 g id=\"edge7\" cla\n-000036e0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.module_src_gro\n-00003700: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-00003710: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00003720: 726f 6d61 6373 5f6d 6473 7061 6e3c 2f74 romacs_mdspan......modul\n-000038c0: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n-000038d0: 6475 6c61 7273 696d 756c 6174 6f72 3c2f dularsimulator</\n-000038e0: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n-000038f0: 6e6f 6465 3331 223e 3c61 2078 6c69 6e6b node31\"><a xlink\n-00003900: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n-00003910: 6475 6c65 5f5f 6d6f 6475 6c61 7273 696d dule__modularsim\n-00003920: 756c 6174 6f72 2e78 6874 6d6c 2220 7461 ulator.xhtml\" ta\n-00003930: 7267 6574 3d22 5f74 6f70 2220 786c 696e 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>modularsimulato\n-00003a20: 723c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f r</text>.</a>.</\n-00003a30: 673e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 g>.</g>.<!-- mod\n-00003a40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00003a50: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n-00003a60: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00003a70: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-00003a80: 6f72 202d 2d3e 0a3c 6720 6964 3d22 6564 or -->.<g id=\"ed\n-00003a90: 6765 3131 2220 636c 6173 733d 2265 6467 ge11\" class=\"edg\n-00003aa0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00003ab0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00003ac0: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n-00003ad0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00003ae0: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-00003af0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-00003bd0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n-00004020: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00004030: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00004040: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00004050: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n-00004060: 6563 746f 7279 3c2f 7469 746c 653e 0a3c ectory.<\n-00004070: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00004080: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00004090: 2220 643d 224d 3131 3436 2e35 352c 2d31 \" d=\"M1146.55,-1\n-000040a0: 3033 342e 3943 3132 3537 2e33 372c 2d31 034.9C1257.37,-1\n-000040b0: 3033 352e 3938 2031 3638 352e 3239 2c2d 035.98 1685.29,-\n-000040c0: 3130 3238 2e35 2031 3937 352e 3536 2c2d 1028.5 1975.56,-\n-000040d0: 3836 302e 3138 2031 3938 322e 3231 2c2d 860.18 1982.21,-\n-000040e0: 3835 362e 3332 2032 3031 322c 2d38 3235 856.32 2012,-825\n-000040f0: 2e35 3620 3230 3331 2e39 382c 2d38 3034 .56 2031.98,-804\n-00004100: 2e35 3622 2f3e 0a3c 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3822 ..\n-00004690: 6d64 7275 6e75 7469 6c69 7479 3c2f 7465 mdrunutility......module_src_gro\n-00004730: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-00004740: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00004750: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-00004760: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity.....\n-000048b0: 3c67 2069 643d 226e 6f64 6534 3022 2063 .module_src_g\n-000048e0: 726f 6d61 6373 5f63 6f6d 7061 743c 2f74 romacs_compat..compat\n-000049b0: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ....module_src_\n-00004a30: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n-00004a40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00004a50: 635f 6772 6f6d 6163 735f 636f 6d70 6174 c_gromacs_compat\n-00004a60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-00004c80: 0a3c 6720 6964 3d22 6e6f 6465 3439 2220 ..module_src_\n-00004cb0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00004cc0: 666f 7263 6573 5f61 7768 3c2f 7469 746c forces_awh..\n-00004d80: 0a3c 7465 7874 2074 6578 742d 616e 6368 .awh\n-00004de0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......modul\n-00004e70: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00004e80: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n-00004e90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004ea0: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00004eb0: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh....\n-00004fe0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_tes\n-00005030: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n-00005040: 6720 6964 3d22 615f 6e6f 6465 3530 223e g id=\"a_node50\">\n-00005050: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..\n-00005100: 3c74 6578 7420 7465 7874 2d61 6e63 686f tes\n-00005160: 7475 7469 6c73 3c2f 7465 7874 3e0a 3c2f tutils......module_src_grom\n-000051f0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n-00005200: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n-00005210: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n-00005220: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n-00005350: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n-000053a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-000053b0: 6f6f 7264 696e 6174 6569 6f3c 2f74 6974 oordinateio</tit\n-000053c0: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n-000053d0: 6536 223e 3c61 2078 6c69 6e6b 3a68 7265 e6\"><a xlink:hre\n-000053e0: 663d 2267 726f 7570 5f5f 6d6f 6475 6c65 f=\"group__module\n-000053f0: 5f5f 636f 6f72 6469 6e61 7465 696f 2e78 __coordinateio.x\n-00005400: 6874 6d6c 2220 7461 7267 6574 3d22 5f74 html\" target=\"_t\n-00005410: 6f70 2220 786c 696e 6b3a 7469 746c 653d op\" xlink:title=\n-00005420: 2263 6f6f 7264 696e 6174 6569 6f22 3e0a \"coordinateio\">.\n-00005430: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 <ellipse fill=\"#\n-00005440: 6666 6363 6363 2220 7374 726f 6b65 3d22 ffcccc\" stroke=\"\n-00005450: 626c 6163 6b22 2063 783d 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45;>module_sr\n-00005540: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n-00005550: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n-00005560: 6531 3322 2063 6c61 7373 3d22 6564 6765 e13\" class=\"edge\n-00005570: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00005580: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6f _src_gromacs_coo\n-00005590: 7264 696e 6174 6569 6f26 2334 353b 2667 rdinateio-&g\n-000055a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000055b0: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n-000055c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000055d0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-000055e0: 3263 6363 3238 2220 7374 726f 6b65 2d64 2ccc28\" stroke-d\n-000055f0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00005600: 3d22 4d31 3230 322e 312c 2d31 3038 382e =\"M1202.1,-1088.\n-00005610: 3631 4331 3135 392e 3232 2c2d 3130 3737 61C1159.22,-1077\n-00005620: 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ommandline</titl\n-00005cf0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00005d00: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-00005d10: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-00005d20: 7272 6179 3d22 352c 3222 2064 3d22 4d33 rray=\"5,2\" d=\"M3\n-00005d30: 3534 2e38 382c 2d35 3435 2e39 3343 3335 54.88,-545.93C35\n-00005d40: 312e 3534 2c2d 3535 352e 3539 2033 3437 1.54,-555.59 347\n-00005d50: 2e33 332c 2d35 3639 2e33 3520 3334 352e .33,-569.35 345.\n-00005d60: 3536 2c2d 3538 312e 3833 2033 3339 2e39 56,-581.83 339.9\n-00005d70: 352c 2d36 3231 2e34 3420 3333 362e 3836 5,-621.44 336.86\n-00005d80: 2c2d 3633 342e 3737 2033 3532 2e35 362c ,-634.77 352.56,\n-00005d90: 2d36 3731 2e35 3720 3338 392e 332c 2d37 -671.57 389.3,-7\n-00005da0: 3537 2e37 2034 3338 2e39 372c 2d37 3533 57.7 438.97,-753\n-00005db0: 2e32 3720 3438 372e 3536 2c2d 3833 332e .27 487.56,-833.\n-00005dc0: 3331 2035 3431 2e34 322c 2d39 3232 2e30 31 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7326 2334 353b mdrun_tests-\n+00002400: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00002410: 726f 6d61 6373 5f6d 6473 7061 6e3c 2f74 romacs_mdspan</t\n+00002420: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00002430: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00002440: 7265 6422 2064 3d22 4d31 3434 2e35 352c red\" d=\"M144.55,\n+00002450: 2d38 322e 3532 4331 3534 2e38 372c 2d38 -82.52C154.87,-8\n+00002460: 312e 3136 2031 3635 2e35 322c 2d37 392e 1.16 165.52,-79.\n+00002470: 3838 2031 3735 2e35 362c 2d37 382e 3837 88 175.56,-78.87\n+00002480: 2034 3436 2e33 342c 2d35 312e 3620 3737 446.34,-51.6 77\n+00002490: 322e 3839 2c2d 3336 2e39 3220 3839 312e 2.89,-36.92 891.\n+000024a0: 362c 2d33 322e 3137 222f 3e0a 3c70 6f6c 6,-32.17\"/>.<pol\n+000024b0: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n+000024c0: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n+000024d0: 6e74 733d 2238 3931 2e39 322c 2d33 352e nts=\"891.92,-35.\n+000024e0: 3636 2039 3031 2e37 382c 2d33 312e 3737 66 901.78,-31.77\n+000024f0: 2038 3931 2e36 352c 2d32 382e 3637 2038 891.65,-28.67 8\n+00002500: 3931 2e39 322c 2d33 352e 3636 222f 3e0a 91.92,-35.66\"/>.\n+00002510: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00002520: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+00002530: 6569 6f20 2d2d 3e0a 3c67 2069 643d 226e eio -->.<g id=\"n\n+00002540: 6f64 6533 3722 2063 6c61 7373 3d22 6e6f ode37\" class=\"no\n+00002550: 6465 223e 0a3c 7469 746c 653e 6d6f 6475 de\">.<title>modu\n+00002560: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00002570: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c65 ileio..\n+00002630: 6669 6c65 696f 3c2f 7465 7874 3e0a 3c2f fileio....module_src_pr\n+000026c0: 6f67 7261 6d73 5f6d 6472 756e 5f74 6573 ograms_mdrun_tes\n+000026d0: 7473 2623 3435 3b26 6774 3b6d 6f64 756c ts->modul\n+000026e0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+000026f0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio...\n+00002940: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n+00002990: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000029a0: 7261 6a65 6374 6f72 793c 2f74 6974 6c65 rajectory</title\n+000029b0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+000029c0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+000029d0: 3d22 626c 6163 6b22 2063 783d 2232 3237 =\"black\" cx=\"227\n+000029e0: 332e 3536 2220 6379 3d22 2d31 3535 2e31 3.56\" cy=\"-155.1\n+000029f0: 3822 2072 783d 2234 312e 3032 2220 7279 8\" rx=\"41.02\" ry\n+00002a00: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00002a10: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00002a20: 6464 6c65 2220 783d 2232 3237 332e 3536 ddle\" x=\"2273.56\n+00002a30: 2220 793d 222d 3135 322e 3638 2220 666f \" y=\"-152.68\" fo\n+00002a40: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00002a50: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 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6c6c 3d22 6e6f 6e65 ..<\n+00002c90: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n+00002ce0: 655f 7372 635f 6772 6f6d 6163 735f 7062 e_src_gromacs_pb\n+00002cf0: 6375 7469 6c3c 2f74 6974 6c65 3e0a 3c65 cutil..pbcutil....module_src_grom\n+00002e20: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils..gpu_ut\n+00002ef0: 696c 733c 2f74 6578 743e 0a3c 2f67 3e0a ils..\n+00002f00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n+00002f70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f70 le_src_gromacs_p\n+00002f80: 6263 7574 696c 2623 3435 3b26 6774 3b6d bcutil->m\n+00002f90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00002fa0: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n+00002fb0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00002fc0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00002fd0: 6662 6662 6622 2064 3d22 4d34 3633 2e39 fbfbf\" d=\"M463.9\n+00002fe0: 362c 2d31 3038 372e 3435 4334 3434 2e35 6,-1087.45C444.5\n+00002ff0: 312c 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6d6f 6475 de\">.<title>modu\n+000030e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n+000030f0: 626e 786d 3c2f 7469 746c 653e 0a3c 6720 bnxm...nb\n+00003210: 6e78 6d3c 2f74 6578 743e 0a3c 2f61 3e0a nxm..\n+00003220: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ...\n+00003270: 3c67 2069 643d 2265 6467 6535 2220 636c .module_src_gr\n+000032a0: 6f6d 6163 735f 6e62 6e78 6d26 2334 353b omacs_nbnxm-\n+000032b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000032c0: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n+000032d0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n+000033c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..\n+00003450: 0a3c 6720 6964 3d22 6e6f 6465 3131 2220 ..module_src_\n+00003480: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+00003490: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>..\n+000034f0: 3c74 6578 7420 7465 7874 2d61 6e63 686f mdtyp\n+00003550: 6573 3c2f 7465 7874 3e0a 3c2f 673e 0a3c es..<\n+00003560: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00003570: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+00003580: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00003590: 6772 6f6d 6163 735f 6d64 7479 7065 7320 gromacs_mdtypes \n+000035a0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..\n+000035c0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000035d0: 635f 6772 6f6d 6163 735f 6e62 6e78 6d26 c_gromacs_nbnxm&\n+000035e0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000035f0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00003600: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......module_src_grom\n+00003760: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00003770: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...lis\n+000038a0: 7465 645f 666f 7263 6573 3c2f 7465 7874 ted_forces...\n+000038c0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+00003930: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00003940: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n+00003950: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00003960: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+00003970: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n+00003b80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00003b90: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n+00003ba0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00003bb0: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald</title\n+00003bc0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00003bd0: 6e65 2220 7374 726f 6b65 3d22 2332 6363 ne\" stroke=\"#2cc\n+00003be0: 6332 3822 2073 7472 6f6b 652d 6461 7368 c28\" stroke-dash\n+00003bf0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00003c00: 3537 312e 3838 2c2d 3936 372e 3336 4336 571.88,-967.36C6\n+00003c10: 3134 2e33 312c 2d39 3631 2e34 3220 3639 14.31,-961.42 69\n+00003c20: 322e 3639 2c2d 3934 382e 3238 2037 3535 2.69,-948.28 755\n+00003c30: 2e35 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romacs_gpu_utils\n+00003d20: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00003d30: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n+00003d40: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00003d50: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n+00003d60: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00003d70: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+00003d80: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils...\n+00003e60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+00003ea0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00003eb0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00003ec0: 633c 2f74 6974 6c65 3e0a 3c67 2069 643d c...\n+00003fe0: 646f 6d64 6563 3c2f 7465 7874 3e0a 3c2f domdec....\n+00004040: 0a3c 6720 6964 3d22 6564 6765 3422 2063 ..module_src_g\n+00004070: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+00004080: 3b26 6774 3b6d 6f64 756c 655f 7372 635f 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6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+00004590: 7473 3d22 3936 352e 3832 2c2d 3232 342e ts=\"965.82,-224.\n+000045a0: 3637 2039 3735 2e35 352c 2d32 3230 2e34 67 975.55,-220.4\n+000045b0: 3820 3936 352e 3333 2c2d 3231 372e 3638 8 965.33,-217.68\n+000045c0: 2039 3635 2e38 322c 2d32 3234 2e36 3722 965.82,-224.67\"\n+000045d0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+000045e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000045f0: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->.<g id\n+00004600: 3d22 6e6f 6465 3336 2220 636c 6173 733d =\"node36\" class=\n+00004610: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n+00004620: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004630: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+00004640: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..gmxlib....\n+00004770: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004780: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n+00004790: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000047a0: 6163 735f 676d 786c 6962 3c2f 7469 746c acs_gmxlib</titl\n+000047b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000047c0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+000047d0: 6266 6266 2220 643d 224d 3536 302e 3035 bfbf\" d=\"M560.05\n+000047e0: 2c2d 3936 312e 3239 4336 3036 2e39 382c ,-961.29C606.98,\n+000047f0: 2d39 3335 2e38 3420 3733 352e 3134 2c2d -935.84 735.14,-\n+00004800: 3836 382e 3939 2038 3439 2e35 362c 2d38 868.99 849.56,-8\n+00004810: 3333 2e33 3120 3932 352e 3939 2c2d 3830 33.31 925.99,-80\n+00004820: 392e 3438 2031 3031 382e 3833 2c2d 3739 9.48 1018.83,-79\n+00004830: 352e 3733 2031 3037 302e 3936 2c2d 3738 5.73 1070.96,-78\n+00004840: 392e 3333 222f 3e0a 3c70 6f6c 7967 6f6e 9.33\"/>.<polygon\n+00004850: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+00004860: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n+00004870: 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odule_src_gromac\n+00004960: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline</t\n+00004970: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00004980: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00004990: 626c 6163 6b22 2073 7472 6f6b 652d 6461 black\" stroke-da\n+000049a0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+000049b0: 224d 3131 3937 2e30 352c 2d31 3039 352e \"M1197.05,-1095.\n+000049c0: 3033 4331 3133 342e 382c 2d31 3038 392e 03C1134.8,-1089.\n+000049d0: 3533 2039 3831 2e32 322c 2d31 3037 332e 53 981.22,-1073.\n+000049e0: 3735 2039 3336 2e35 362c 2d31 3034 382e 75 936.56,-1048.\n+000049f0: 3739 2038 3436 2e34 2c2d 3939 382e 3431 79 846.4,-998.41\n+00004a00: 2037 3831 2e36 322c 2d39 3131 2e31 2038 781.62,-911.1 8\n+00004a10: 3439 2e35 362c 2d38 3333 2e33 3120 3931 49.56,-833.31 91\n+00004a20: 362e 3734 2c2d 3735 362e 3420 3937 302e 6.74,-756.4 970.\n+00004a30: 3132 2c2d 3738 382e 3920 3130 3730 2e35 12,-788.9 1070.5\n+00004a40: 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783d 2231 3030 382e middle\" x=\"1008.\n+00004de0: 3536 2220 793d 222d 3436 372e 3033 2220 56\" y=\"-467.03\" \n+00004df0: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n+00004e00: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n+00004e10: 3d22 3130 2e30 3022 3e6d 6472 756e 3c2f =\"10.00\">mdrun</\n+00004e20: 7465 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a text>.</a>.</g>.\n+00004e30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00004e40: 5f73 7263 5f67 726f 6d61 6373 5f74 6f6f _src_gromacs_too\n+00004e50: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n+00004e60: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00004e70: 7275 6e20 2d2d 3e0a 3c67 2069 643d 2265 run -->.<g id=\"e\n+00004e80: 6467 6531 3222 2063 6c61 7373 3d22 6564 dge12\" class=\"ed\n+00004e90: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00004ea0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00004eb0: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n+00004ec0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00004ed0: 6d64 7275 6e3c 2f74 6974 6c65 3e0a 3c70 mdrun....<\n+00005030: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00005040: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+00005050: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00005060: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+00005070: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..mo\n+000050a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000050b0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+000050c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000050d0: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+000050e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000050f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00005100: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00005110: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00005120: 2220 643d 224d 3131 3936 2e36 322c 2d31 \" d=\"M1196.62,-1\n+00005130: 3039 362e 3732 4331 3037 322e 3836 2c2d 096.72C1072.86,-\n+00005140: 3130 3934 2e32 3220 3536 322e 3039 2c2d 1094.22 562.09,-\n+00005150: 3130 3831 2e39 3620 3439 392e 3536 2c2d 1081.96 499.56,-\n+00005160: 3130 3438 2e37 3920 3433 382e 3632 2c2d 1048.79 438.62,-\n+00005170: 3130 3136 2e34 3620 3434 322e 3636 2c2d 1016.46 442.66,-\n+00005180: 3938 332e 3032 2034 3038 2e35 362c 2d39 983.02 408.56,-9\n+00005190: 3233 2e30 3520 3330 332e 312c 2d37 3337 23.05 303.1,-737\n+000051a0: 2e36 3220 3232 362e 3237 2c2d 3635 372e .62 226.27,-657.\n+000051b0: 3135 2032 3937 2e35 362c 2d34 3536 2e30 15 297.56,-456.0\n+000051c0: 3920 3334 352e 3636 2c2d 3332 302e 3435 9 345.66,-320.45\n+000051d0: 2033 3831 2e33 332c 2d32 3833 2e37 3120 381.33,-283.71 \n+000051e0: 3530 312e 3536 2c2d 3230 342e 3631 2035 501.56,-204.61 5\n+000051f0: 3336 2e34 372c 2d31 3831 2e36 3420 3538 36.47,-181.64 58\n+00005200: 322e 3236 2c2d 3136 392e 3434 2036 3137 2.26,-169.44 617\n+00005210: 2e38 322c 2d31 3633 2e30 3222 2f3e 0a3c .82,-163.02\"/>.<\n+00005220: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00005230: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00005240: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00005250: 3631 382e 3736 2c2d 3136 362e 3431 2036 618.76,-166.41 6\n+00005260: 3238 2e30 332c 2d31 3631 2e32 3920 3631 28.03,-161.29 61\n+00005270: 372e 3539 2c2d 3135 392e 3531 2036 3138 7.59,-159.51 618\n+00005280: 2e37 362c 2d31 3636 2e34 3122 2f3e 0a3c .76,-166.41\"/>.<\n+00005290: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000052a0: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n+000052b0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000052c0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+000052d0: 6c64 202d 2d3e 0a3c 6720 6964 3d22 6564 ld -->.<g id=\"ed\n+000052e0: 6765 3135 2220 636c 6173 733d 2265 6467 ge15\" class=\"edg\n+000052f0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00005300: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+00005310: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+00005320: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+00005330: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald....\n+00005430: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+00005450: 3c67 2069 643d 226e 6f64 6532 3422 2063 .module_src_g\n+00005480: 726f 6d61 6373 5f66 6674 3c2f 7469 746c romacs_fft..fft.\n+00005550: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n+000055c0: 5f73 7263 5f67 726f 6d61 6373 5f74 6f6f _src_gromacs_too\n+000055d0: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n+000055e0: 655f 7372 635f 6772 6f6d 6163 735f 6666 e_src_gromacs_ff\n+000055f0: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t....<\n+00005740: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00005750: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+00005760: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00005770: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00005780: 6f63 6573 7320 2d2d 3e0a 3c67 2069 643d ocess -->..mo\n+000057b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000057c0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+000057d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000057e0: 735f 676d 7870 7265 7072 6f63 6573 733c s_gmxpreprocess<\n+000057f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00005800: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00005810: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00005820: 3234 382e 3036 2c2d 3130 3932 2e34 4331 248.06,-1092.4C1\n+00005830: 3239 382e 3033 2c2d 3130 3832 2e35 3620 298.03,-1082.56 \n+00005840: 3134 3132 2e36 352c 2d31 3035 392e 3938 1412.65,-1059.98\n+00005850: 2031 3438 302e 3136 2c2d 3130 3436 2e36 1480.16,-1046.6\n+00005860: 3822 2f3e 0a3c 706f 6c79 676f 6e20 6669 8\"/>.<polygon fi\n+00005870: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+00005880: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n+00005890: 696e 7473 3d22 3134 3831 2e30 342c 2d31 ints=\"1481.04,-1\n+000058a0: 3035 302e 3037 2031 3439 302e 3137 2c2d 050.07 1490.17,-\n+000058b0: 3130 3434 2e37 3120 3134 3739 2e36 382c 1044.71 1479.68,\n+000058c0: 2d31 3034 332e 3220 3134 3831 2e30 342c -1043.2 1481.04,\n+000058d0: 2d31 3035 302e 3037 222f 3e0a 3c2f 673e -1050.07\"/>.</g>\n+000058e0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+000058f0: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n+00005900: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00005910: 635f 6772 6f6d 6163 735f 6d64 6c69 6220 c_gromacs_mdlib \n+00005920: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00005930: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+00005940: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00005950: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n+00005960: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00005970: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00005980: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....<\n+00005b20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00005b30: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+00005b40: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00005b50: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n+00005b60: 2d3e 0a3c 6720 6964 3d22 6564 6765 3138 ->..\n+00005b80: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00005b90: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+00005ba0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00005bb0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+00005bc0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n+00005cf0: 0a3c 6720 6964 3d22 6564 6765 3131 2220 ..module_src_\n+00005d20: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00005d30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00005d40: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+00005d50: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n-00005e90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-00005f00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005f10: 6373 5f70 756c 6c69 6e67 2623 3435 3b26 cs_pulling-&\n-00005f20: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00005f30: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio</ti\n-00005f40: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00005f50: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00005f60: 6266 6266 6266 2220 643d 224d 3335 362e bfbfbf\" d=\"M356.\n-00005f70: 3436 2c2d 3534 352e 3739 4333 3530 2e36 46,-545.79C350.6\n-00005f80: 352c 2d35 3732 2e32 3420 3334 312e 3236 5,-572.24 341.26\n-00005f90: 2c2d 3633 342e 3736 2033 3731 2e35 362c ,-634.76 371.56,\n-00005fa0: 2d36 3731 2e35 3720 3339 352e 3332 2c2d -671.57 395.32,-\n-00005fb0: 3730 302e 3432 2034 3230 2e34 352c 2d36 700.42 420.45,-6\n-00005fc0: 3831 2e38 3420 3434 372e 3536 2c2d 3730 81.84 447.56,-70\n-00005fd0: 372e 3537 2034 3938 2e35 322c 2d37 3535 7.57 498.52,-755\n-00005fe0: 2e39 3520 3533 382e 3936 2c2d 3934 372e .95 538.96,-947.\n-00005ff0: 3135 2035 3937 2e35 362c 2d39 3835 2e39 15 597.56,-985.9\n-00006000: 3220 3633 372e 3832 2c2d 3130 3132 2e35 2 637.82,-1012.5\n-00006010: 3620 3936 392e 3836 2c2d 3130 3238 2e33 6 969.86,-1028.3\n-00006020: 3120 3130 3832 2e34 312c 2d31 3033 322e 1 1082.41,-1032.\n-00006030: 3932 222f 3e0a 3c70 6f6c 7967 6f6e 2066 92\"/>.<polygon f\n-00006040: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-00006050: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n-00006060: 6f69 6e74 733d 2231 3038 322e 3437 2c2d oints=\"1082.47,-\n-00006070: 3130 3336 2e34 3320 3130 3932 2e36 2c2d 1036.43 1092.6,-\n-00006080: 3130 3333 2e33 3420 3130 3832 2e37 352c 1033.34 1082.75,\n-00006090: 2d31 3032 392e 3434 2031 3038 322e 3437 -1029.44 1082.47\n-000060a0: 2c2d 3130 3336 2e34 3322 2f3e 0a3c 2f67 ,-1036.43\"/>.</g\n-000060b0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-000060c0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-000060d0: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->.<g id=\"node\n-000060e0: 3231 2220 636c 6173 733d 226e 6f64 6522 21\" class=\"node\"\n-000060f0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00006100: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-00006110: 6563 3c2f 7469 746c 653e 0a3c 6720 6964 ec...domdec.<\n-00006240: 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 /a>....\n-000062b0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-000062c0: 7263 5f67 726f 6d61 6373 5f70 756c 6c69 rc_gromacs_pulli\n-000062d0: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n-000062e0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-000062f0: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec....\n-00006460: 0a3c 6720 6964 3d22 6564 6765 3136 2220 ..module_src_\n-00006490: 6772 6f6d 6163 735f 7075 6c6c 696e 6726 gromacs_pulling&\n-000064a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000064b0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-000064c0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b..\n-00006620: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_grom\n-000066a0: 6163 735f 7075 6c6c 696e 6726 2334 353b acs_pulling-\n-000066b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000066c0: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes......mo\n-00006880: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00006890: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n-000068a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000068b0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-000068c0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n-00006ac0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib..mdlib...<\n-00006be0: 6720 6964 3d22 6564 6765 3230 2220 636c g id=\"edge20\" cl\n-00006bf0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-00006c10: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n-00006c20: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00006c30: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib......\n-00006e20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00006e30: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n-00006e40: 0a3c 6720 6964 3d22 615f 6e6f 6465 3922 ..<\n-00006ea0: 656c 6c69 7073 6520 6669 6c6c 3d22 2365 ellipse fill=\"#e\n-00006eb0: 3563 6366 6622 2073 7472 6f6b 653d 2262 5ccff\" stroke=\"b\n-00006ec0: 6c61 636b 2220 6378 3d22 3133 3339 2e35 lack\" cx=\"1339.5\n-00006ed0: 3622 2063 793d 222d 3539 352e 3237 2220 6\" cy=\"-595.27\" \n-00006ee0: 7278 3d22 3331 2e32 3322 2072 793d 2231 rx=\"31.23\" ry=\"1\n-00006ef0: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.mdrun\n-00006f60: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n-00006f70: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n-00006fe0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00006ff0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-00007000: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007010: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n-00007020: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00007030: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00007040: 3238 3266 6363 2220 643d 224d 3133 3334 282fcc\" d=\"M1334\n-00007050: 2e39 372c 2d36 3038 2e39 3843 3133 3131 .97,-608.98C1311\n-00007060: 2c2d 3637 352e 3239 2031 3230 312e 3033 ,-675.29 1201.03\n-00007070: 2c2d 3937 382e 3834 2031 3139 332e 3536 ,-978.84 1193.56\n-00007080: 2c2d 3938 352e 3932 2031 3139 302e 3634 ,-985.92 1190.64\n-00007090: 2c2d 3938 382e 3639 2039 3734 2e39 342c ,-988.69 974.94,\n-000070a0: 2d31 3035 352e 3834 2038 3832 2e36 382c -1055.84 882.68,\n-000070b0: 2d31 3038 342e 3438 222f 3e0a 3c70 6f6c -1084.48\"/>.<pol\n-000070c0: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n-000070d0: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n-000070e0: 6663 6322 2070 6f69 6e74 733d 2238 3831 fcc\" points=\"881\n-000070f0: 2e36 322c 2d31 3038 312e 3134 2038 3733 .62,-1081.14 873\n-00007100: 2e31 312c 2d31 3038 372e 3435 2038 3833 .11,-1087.45 883\n-00007110: 2e36 392c 2d31 3038 372e 3833 2038 3831 .69,-1087.83 881\n-00007120: 2e36 322c 2d31 3038 312e 3134 222f 3e0a .62,-1081.14\"/>.\n-00007130: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00007140: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00007150: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00007160: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00007170: 6c65 696f 202d 2d3e 0a3c 6720 6964 3d22 leio -->.<g id=\"\n-00007180: 6564 6765 3238 2220 636c 6173 733d 2265 edge28\" class=\"e\n-00007190: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-000071a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000071b0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-000071c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000071d0: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-000071e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gro\n-000073d0: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-000073e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000073f0: 6f6d 6163 735f 6861 7264 7761 7265 3c2f omacs_hardware.\n-00007470: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....<\n-00007530: 6720 6964 3d22 6564 6765 3338 2220 636c g id=\"edge38\" cl\n-00007540: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-00007560: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00007570: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00007580: 726f 6d61 6373 5f70 756c 6c69 6e67 3c2f romacs_pulling......module\n-000078f0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00007900: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00007910: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n-00007920: 736b 6173 7369 676e 6d65 6e74 3c2f 7469 skassignment</ti\n-00007930: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00007940: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-00007950: 6564 2220 643d 224d 3133 3137 2e36 342c ed\" d=\"M1317.64,\n-00007960: 2d35 3835 2e35 3443 3132 3933 2e32 312c -585.54C1293.21,\n-00007970: 2d35 3735 2e38 3320 3132 3533 2e33 2c2d -575.83 1253.3,-\n-00007980: 3535 392e 3935 2031 3232 332e 3933 2c2d 559.95 1223.93,-\n-00007990: 3534 382e 3236 222f 3e0a 3c70 6f6c 7967 548.26\"/>.<polyg\n-000079a0: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n-000079b0: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n-000079c0: 733d 2231 3232 342e 3939 2c2d 3534 342e s=\"1224.99,-544.\n-000079d0: 3932 2031 3231 342e 3431 2c2d 3534 342e 92 1214.41,-544.\n-000079e0: 3437 2031 3232 322e 342c 2d35 3531 2e34 47 1222.4,-551.4\n-000079f0: 3220 3132 3234 2e39 392c 2d35 3434 2e39 2 1224.99,-544.9\n-00007a00: 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 2\"/>.</g>.<!-- m\n-00007a10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00007a20: 735f 7377 6170 202d 2d3e 0a3c 6720 6964 s_swap -->.<g id\n-00007a30: 3d22 6e6f 6465 3137 2220 636c 6173 733d =\"node17\" class=\n-00007a40: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n-00007a50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00007a60: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n-00007a70: 6720 6964 3d22 615f 6e6f 6465 3137 223e g id=\"a_node17\">\n-00007a80: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..swa\n-00007b80: 703c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f p......mo\n-00007c00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007c10: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00005e30: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00005e40: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+00005e50: 6e74 733d 2231 3931 382e 362c 2d36 3538 nts=\"1918.6,-658\n+00005e60: 2e38 3420 3139 3038 2e32 382c 2d36 3631 .84 1908.28,-661\n+00005e70: 2e32 3620 3139 3137 2e38 352c 2d36 3635 .26 1917.85,-665\n+00005e80: 2e38 2031 3931 382e 362c 2d36 3538 2e38 .8 1918.6,-658.8\n+00005e90: 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 4\"/>.</g>.<!-- m\n+00005ea0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005eb0: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n+00005ec0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00005ed0: 6373 5f74 7261 6a65 6374 6f72 7920 2d2d cs_trajectory --\n+00005ee0: 3e0a 3c67 2069 643d 2265 6467 6531 3422 >.<g id=\"edge14\"\n+00005ef0: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00005f00: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00005f10: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n+00005f20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00005f30: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n+00005f40: 746f 7279 3c2f 7469 746c 653e 0a3c 7061 tory...\n+000060f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n+00006140: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+00006150: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c67 andom.<\n+00006170: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n+00006180: 6f75 705f 5f6d 6f64 756c 655f 5f72 616e oup__module__ran\n+00006190: 646f 6d2e 7868 746d 6c22 2074 6172 6765 dom.xhtml\" targe\n+000061a0: 743d 225f 746f 7022 2078 6c69 6e6b 3a74 t=\"_top\" xlink:t\n+000061b0: 6974 6c65 3d22 7261 6e64 6f6d 223e 0a3c itle=\"random\">.<\n+000061c0: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n+000061d0: 6665 3463 6322 2073 7472 6f6b 653d 2262 fe4cc\" stroke=\"b\n+000061e0: 6c61 636b 2220 6378 3d22 3139 3739 2e35 lack\" cx=\"1979.5\n+000061f0: 3622 2063 793d 222d 3135 352e 3138 2220 6\" cy=\"-155.18\" \n+00006200: 7278 3d22 3334 2e38 2220 7279 3d22 3133 rx=\"34.8\" ry=\"13\n+00006210: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.random\n+00006280: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+00006290: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+000062f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00006300: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n+00006310: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00006320: 7372 635f 6772 6f6d 6163 735f 7261 6e64 src_gromacs_rand\n+00006330: 6f6d 3c2f 7469 746c 653e 0a3c 7061 7468 om...\n+00006520: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00006570: 5f73 7263 5f67 726f 6d61 6373 5f72 6573 _src_gromacs_res\n+00006580: 7472 6169 6e74 3c2f 7469 746c 653e 0a3c traint.<\n+00006590: 6720 6964 3d22 615f 6e6f 6465 3522 3e3c g id=\"a_node5\"><\n+000065a0: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n+000065b0: 6f75 705f 5f6d 6f64 756c 655f 5f72 6573 oup__module__res\n+000065c0: 7472 6169 6e74 2e78 6874 6d6c 2220 7461 traint.xhtml\" ta\n+000065d0: 7267 6574 3d22 5f74 6f70 2220 786c 696e rget=\"_top\" xlin\n+000065e0: 6b3a 7469 746c 653d 2272 6573 7472 6169 k:title=\"restrai\n+000065f0: 6e74 223e 0a3c 656c 6c69 7073 6520 6669 nt\">..restraint...\n+000066c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+00006740: 6d61 6373 5f72 6573 7472 6169 6e74 2623 macs_restraint&#\n+00006750: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00006760: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+00006770: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.\n+00006890: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+00006900: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_grom\n+00006980: 6163 735f 7265 7374 7261 696e 7426 2334 acs_restraint\n+00006990: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000069a0: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n+000069b0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.\n+00006a60: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...<\n+00006ad0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00006ae0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n+00006af0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00006b00: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+00006b10: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->..modul\n+00006b40: 655f 7372 635f 6772 6f6d 6163 735f 7265 e_src_gromacs_re\n+00006b50: 7374 7261 696e 7426 2334 353b 2667 743b straint->\n+00006b60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00006b70: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n+00006b80: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00006b90: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00006ba0: 6662 6622 2064 3d22 4d39 3339 2e38 382c fbf\" d=\"M939.88,\n+00006bb0: 2d34 3230 2e32 3943 3935 352e 3333 2c2d -420.29C955.33,-\n+00006bc0: 3436 342e 3832 2031 3031 302e 3439 2c2d 464.82 1010.49,-\n+00006bd0: 3631 382e 3132 2031 3037 362e 3536 2c2d 618.12 1076.56,-\n+00006be0: 3733 342e 3434 2031 3038 322e 3131 2c2d 734.44 1082.11,-\n+00006bf0: 3734 342e 3232 2031 3038 392e 3233 2c2d 744.22 1089.23,-\n+00006c00: 3735 342e 3339 2031 3039 352e 362c 2d37 754.39 1095.6,-7\n+00006c10: 3632 2e38 3822 2f3e 0a3c 706f 6c79 676f 62.88\"/>.<polygo\n+00006c20: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n+00006c30: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00006c40: 2220 706f 696e 7473 3d22 3130 3933 2c2d \" points=\"1093,-\n+00006c50: 3736 352e 3234 2031 3130 312e 3837 2c2d 765.24 1101.87,-\n+00006c60: 3737 312e 3033 2031 3039 382e 3535 2c2d 771.03 1098.55,-\n+00006c70: 3736 302e 3937 2031 3039 332c 2d37 3635 760.97 1093,-765\n+00006c80: 2e32 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d .24\"/>.</g>.<!--\n+00006c90: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00006ca0: 6163 735f 6c69 6e65 6172 616c 6765 6272 acs_linearalgebr\n+00006cb0: 6120 2d2d 3e0a 3c67 2069 643d 226e 6f64 a -->.<g id=\"nod\n+00006cc0: 6536 2220 636c 6173 733d 226e 6f64 6522 e6\" class=\"node\"\n+00006cd0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00006ce0: 7372 635f 6772 6f6d 6163 735f 6c69 6e65 src_gromacs_line\n+00006cf0: 6172 616c 6765 6272 613c 2f74 6974 6c65 aralgebra</title\n+00006d00: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00006d10: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00006d20: 3d22 626c 6163 6b22 2063 783d 2233 3833 =\"black\" cx=\"383\n+00006d30: 2e35 3622 2063 793d 222d 3130 3938 2e32 .56\" cy=\"-1098.2\n+00006d40: 3322 2072 783d 2235 302e 3431 2220 7279 3\" rx=\"50.41\" ry\n+00006d50: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00006d60: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00006d70: 6464 6c65 2220 783d 2233 3833 2e35 3622 ddle\" x=\"383.56\"\n+00006d80: 2079 3d22 2d31 3039 352e 3733 2220 666f y=\"-1095.73\" fo\n+00006d90: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00006da0: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00006db0: 3130 2e30 3022 3e6c 696e 6561 7261 6c67 10.00\">linearalg\n+00006dc0: 6562 7261 3c2f 7465 7874 3e0a 3c2f 673e ebra</text>.</g>\n+00006dd0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00006de0: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n+00006df0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00006e00: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+00006e10: 6e64 6c69 6e65 202d 2d3e 0a3c 6720 6964 ndline -->.<g id\n+00006e20: 3d22 6564 6765 3235 2220 636c 6173 733d =\"edge25\" class=\n+00006e30: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00006e40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00006e50: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00006e60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00006e70: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n+00006e80: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00006e90: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00006ea0: 3d22 626c 6163 6b22 2073 7472 6f6b 652d =\"black\" stroke-\n+00006eb0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00006ec0: 643d 224d 3139 3338 2e32 352c 2d39 3539 d=\"M1938.25,-959\n+00006ed0: 2e39 3843 3138 3939 2e36 2c2d 3932 382e .98C1899.6,-928.\n+00006ee0: 3937 2031 3738 392e 3733 2c2d 3834 312e 97 1789.73,-841.\n+00006ef0: 3138 2031 3639 362e 3536 2c2d 3737 302e 18 1696.56,-770.\n+00006f00: 3434 2031 3638 322e 3935 2c2d 3736 302e 44 1682.95,-760.\n+00006f10: 3131 2031 3636 372e 3536 2c2d 3734 382e 11 1667.56,-748.\n+00006f20: 3739 2031 3635 352e 3037 2c2d 3733 392e 79 1655.07,-739.\n+00006f30: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.<polygon fi\n+00006f40: 6c6c 3d22 626c 6163 6b22 2073 7472 6f6b ll=\"black\" strok\n+00006f50: 653d 2262 6c61 636b 2220 706f 696e 7473 e=\"black\" points\n+00006f60: 3d22 3136 3537 2e30 392c 2d37 3336 2e38 =\"1657.09,-736.8\n+00006f70: 3420 3136 3436 2e39 342c 2d37 3333 2e38 4 1646.94,-733.8\n+00006f80: 2031 3635 322e 3938 2c2d 3734 322e 3531 1652.98,-742.51\n+00006f90: 2031 3635 372e 3039 2c2d 3733 362e 3834 1657.09,-736.84\n+00006fa0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00006fb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00006fc0: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+00006fd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00006fe0: 6373 5f6d 6474 7970 6573 202d 2d3e 0a3c cs_mdtypes -->.<\n+00006ff0: 6720 6964 3d22 6564 6765 3239 2220 636c g id=\"edge29\" cl\n+00007000: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00007010: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00007020: 6f6d 6163 735f 676d 7861 6e61 2623 3435 omacs_gmxana-\n+00007030: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00007040: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+00007050: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00007060: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00007070: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00007080: 3931 382e 3033 2c2d 3936 392e 3531 4331 918.03,-969.51C1\n+00007090: 3736 312e 322c 2d39 3630 2e35 3520 3131 761.2,-960.55 11\n+000070a0: 3135 2e38 2c2d 3932 332e 3636 2039 3334 15.8,-923.66 934\n+000070b0: 2e38 392c 2d39 3133 2e33 3222 2f3e 0a3c .89,-913.32\"/>.<\n+000070c0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+000070d0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+000070e0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+000070f0: 3933 352e 3037 2c2d 3930 392e 3833 2039 935.07,-909.83 9\n+00007100: 3234 2e38 392c 2d39 3132 2e37 3520 3933 24.89,-912.75 93\n+00007110: 342e 3637 2c2d 3931 362e 3831 2039 3335 4.67,-916.81 935\n+00007120: 2e30 372c 2d39 3039 2e38 3322 2f3e 0a3c .07,-909.83\"/>.<\n+00007130: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00007140: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00007150: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00007160: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+00007170: 7374 6564 5f66 6f72 6365 7320 2d2d 3e0a sted_forces -->.\n+00007180: 3c67 2069 643d 2265 6467 6533 3322 2063 <g id=\"edge33\" c\n+00007190: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+000071a0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+000071b0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+000071c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000071d0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+000071e0: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n+000071f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00007200: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00007210: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00007220: 6179 3d22 352c 3222 2064 3d22 4d31 3934 ay=\"5,2\" d=\"M194\n+00007230: 312e 3632 2c2d 3935 392e 3338 4331 3933 1.62,-959.38C193\n+00007240: 342e 3037 2c2d 3935 302e 3136 2031 3932 4.07,-950.16 192\n+00007250: 342e 3638 2c2d 3933 362e 3736 2031 3932 4.68,-936.76 192\n+00007260: 302e 3536 2c2d 3932 332e 3035 2031 3930 0.56,-923.05 190\n+00007270: 382e 3932 2c2d 3838 342e 3332 2031 3930 8.92,-884.32 190\n+00007280: 382e 3535 2c2d 3836 332e 3431 2031 3933 8.55,-863.41 193\n+00007290: 352e 3536 2c2d 3833 332e 3331 2031 3936 5.56,-833.31 196\n+000072a0: 372e 3339 2c2d 3739 372e 3834 2031 3939 7.39,-797.84 199\n+000072b0: 362e 3137 2c2d 3832 322e 3620 3230 3336 6.17,-822.6 2036\n+000072c0: 2e35 362c 2d37 3937 2e33 3120 3231 3131 .56,-797.31 2111\n+000072d0: 2e35 392c 2d37 3530 2e33 3320 3231 3738 .59,-750.33 2178\n+000072e0: 2e37 372c 2d37 3332 2e30 3820 3231 3634 .77,-732.08 2164\n+000072f0: 2e35 362c 2d36 3434 2e37 2032 3133 312e .56,-644.7 2131.\n+00007300: 3732 2c2d 3434 322e 3732 2032 3038 372e 72,-442.72 2087.\n+00007310: 3739 2c2d 3335 302e 3037 2031 3930 302e 79,-350.07 1900.\n+00007320: 3536 2c2d 3236 372e 3438 2031 3638 302e 56,-267.48 1680.\n+00007330: 3836 2c2d 3137 302e 3537 2031 3036 342e 86,-170.57 1064.\n+00007340: 3136 2c2d 3138 342e 3433 2038 3234 2e35 16,-184.43 824.5\n+00007350: 362c 2d31 3638 2e36 3120 3739 332e 3437 6,-168.61 793.47\n+00007360: 2c2d 3136 362e 3536 2037 3538 2e38 322c ,-166.56 758.82,\n+00007370: 2d31 3633 2e37 3420 3733 302e 3537 2c2d -163.74 730.57,-\n+00007380: 3136 312e 3331 222f 3e0a 3c70 6f6c 7967 161.31\"/>...<\n+00007400: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00007410: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00007420: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00007430: 5f67 726f 6d61 6373 5f66 6674 202d 2d3e _gromacs_fft -->\n+00007440: 0a3c 6720 6964 3d22 6564 6765 3335 2220 ..module_src_\n+00007470: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+00007480: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00007490: 635f 6772 6f6d 6163 735f 6666 743c 2f74 c_gromacs_fft.....<\n+00007610: 6720 6964 3d22 6564 6765 3337 2220 636c g id=\"edge37\" cl\n+00007620: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00007640: 6f6d 6163 735f 676d 7861 6e61 2623 3435 omacs_gmxana-\n+00007650: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00007660: 6772 6f6d 6163 735f 6d64 7370 616e 3c2f gromacs_mdspan....\n+00007a00: 0a3c 6720 6964 3d22 6564 6765 3238 2220 ..module_src_\n+00007a30: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+00007a40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00007a50: 635f 6772 6f6d 6163 735f 7374 6174 6973 c_gromacs_statis\n+00007a60: 7469 6373 3c2f 7469 746c 653e 0a3c 7061 tics...\n+00007b90: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+00007c00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007c10: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n 00007c20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00007c30: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n-00007c40: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00007c50: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00007c60: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00007c70: 6179 3d22 352c 3222 2064 3d22 4d31 3330 ay=\"5,2\" d=\"M130\n-00007c80: 382e 3937 2c2d 3539 322e 3136 4331 3232 8.97,-592.16C122\n-00007c90: 332e 3036 2c2d 3538 362e 3134 2039 3732 3.06,-586.14 972\n-00007ca0: 2e32 372c 2d35 3637 2e38 3820 3736 342e .27,-567.88 764.\n-00007cb0: 3536 2c2d 3534 352e 3833 2037 3434 2e32 56,-545.83 744.2\n-00007cc0: 382c 2d35 3433 2e36 3820 3732 312e 3638 8,-543.68 721.68\n-00007cd0: 2c2d 3534 302e 3831 2037 3033 2e34 2c2d ,-540.81 703.4,-\n-00007ce0: 3533 382e 3337 222f 3e0a 3c70 6f6c 7967 538.37\"/>.....mo\n-00007db0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007dc0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-00007dd0: 6373 3c2f 7469 746c 653e 0a3c 656c 6c69 cs..es\n-00007e90: 7365 6e74 6961 6c64 796e 616d 6963 733c sentialdynamics<\n-00007ea0: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....m\n-00007f20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00007f30: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-00007f40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00007f50: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n-00007f60: 6d69 6373 3c2f 7469 746c 653e 0a3c 7061 mics......\n-00008100: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00008110: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random</title\n-00008120: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6532 >.<g id=\"a_node2\n-00008130: 3022 3e3c 6120 786c 696e 6b3a 6872 6566 0\"><a xlink:href\n-00008140: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-00008150: 5f72 616e 646f 6d2e 7868 746d 6c22 2074 _random.xhtml\" t\n-00008160: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n-00008170: 6e6b 3a74 6974 6c65 3d22 7261 6e64 6f6d nk:title=\"random\n-00008180: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n-00008190: 3d22 2366 6665 3463 6322 2073 7472 6f6b =\"#ffe4cc\" strok\n-000081a0: 653d 2262 6c61 636b 2220 6378 3d22 3232 e=\"black\" cx=\"22\n-000081b0: 3034 2e35 3622 2063 793d 222d 3436 392e 04.56\" cy=\"-469.\n-000081c0: 3533 2220 7278 3d22 3334 2e38 2220 7279 53\" rx=\"34.8\" ry\n-000081d0: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-000081e0: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-000081f0: 6464 6c65 2220 783d 2232 3230 342e 3536 ddle\" x=\"2204.56\n-00008200: 2220 793d 222d 3436 372e 3033 2220 666f \" y=\"-467.03\" fo\n-00008210: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-00008220: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-00008230: 3130 2e30 3022 3e72 616e 646f 6d3c 2f74 10.00\">random</t\n-00008240: 6578 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c ext>.</a>.</g>.<\n-00008250: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-00008260: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00008270: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-00008280: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n-00008290: 646f 6d20 2d2d 3e0a 3c67 2069 643d 2265 dom -->.<g id=\"e\n-000082a0: 6467 6534 3322 2063 6c61 7373 3d22 6564 dge43\" class=\"ed\n-000082b0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-000082c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000082d0: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-000082e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000082f0: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n-00008300: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00008310: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00008320: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00008330: 3d22 352c 3222 2064 3d22 4d31 3337 302e =\"5,2\" d=\"M1370.\n-00008340: 3832 2c2d 3539 342e 3531 4331 3436 372e 82,-594.51C1467.\n-00008350: 372c 2d35 3934 2e37 3720 3137 3631 2e32 7,-594.77 1761.2\n-00008360: 372c 2d35 3931 2e36 3720 3138 3432 2e35 7,-591.67 1842.5\n-00008370: 362c 2d35 3435 2e38 3320 3138 3535 2e35 6,-545.83 1855.5\n-00008380: 332c 2d35 3338 2e35 3220 3138 3439 2e37 3,-538.52 1849.7\n-00008390: 362c 2d35 3236 2e35 3620 3138 3632 2e35 6,-526.56 1862.5\n-000083a0: 362c 2d35 3138 2e39 3620 3139 3131 2e39 6,-518.96 1911.9\n-000083b0: 372c 2d34 3839 2e36 3220 3230 3739 2e30 7,-489.62 2079.0\n-000083c0: 372c 2d34 3737 2e30 3720 3231 3539 2e39 7,-477.07 2159.9\n-000083d0: 362c 2d34 3732 2e36 3122 2f3e 0a3c 706f 6,-472.61\"/>.....module\n-000084c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-000084d0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-000084e0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-000084f0: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec.....\n-00008640: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00008650: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00008660: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00008670: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00008680: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils...\n-000087b0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n-000087e0: 3c67 2069 643d 226e 6f64 6532 3622 2063 .module_src_g\n-00008810: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00008820: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c65 orces..applied_forces<\n-000088f0: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....modu\n-00008970: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00008980: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-00008990: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000089a0: 6170 706c 6965 645f 666f 7263 6573 3c2f applied_forces</\n-000089b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000089c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000089d0: 2272 6564 2220 643d 224d 3133 3633 2e31 \"red\" d=\"M1363.1\n-000089e0: 312c 2d35 3836 2e34 3343 3133 3933 2e30 1,-586.43C1393.0\n-000089f0: 322c 2d35 3736 2e34 3820 3134 3435 2e31 2,-576.48 1445.1\n-00008a00: 332c 2d35 3539 2e31 3520 3134 3831 2e36 3,-559.15 1481.6\n-00008a10: 312c 2d35 3437 2e30 3222 2f3e 0a3c 706f 1,-547.02\"/>.<po\n-00008a20: 6c79 676f 6e20 6669 6c6c 3d22 7265 6422 lygon fill=\"red\"\n-00008a30: 2073 7472 6f6b 653d 2272 6564 2220 706f stroke=\"red\" po\n-00008a40: 696e 7473 3d22 3134 3833 2e30 372c 2d35 ints=\"1483.07,-5\n-00008a50: 3530 2e32 3220 3134 3931 2e34 362c 2d35 50.22 1491.46,-5\n-00008a60: 3433 2e37 3420 3134 3830 2e38 362c 2d35 43.74 1480.86,-5\n-00008a70: 3433 2e35 3820 3134 3833 2e30 372c 2d35 43.58 1483.07,-5\n-00008a80: 3530 2e32 3222 2f3e 0a3c 2f67 3e0a 3c21 50.22\"/>.</g>.<!\n-00008a90: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00008aa0: 6f6d 6163 735f 6d69 6d69 6320 2d2d 3e0a omacs_mimic -->.\n-00008ab0: 3c67 2069 643d 226e 6f64 6532 3722 2063 <g id=\"node27\" c\n-00008ac0: 6c61 7373 3d22 6e6f 6465 223e 0a3c 7469 lass=\"node\">.<ti\n-00008ad0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00008ae0: 726f 6d61 6373 5f6d 696d 6963 3c2f 7469 romacs_mimic</ti\n-00008af0: 746c 653e 0a3c 656c 6c69 7073 6520 6669 tle>.<ellipse fi\n-00008b00: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-00008b10: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n-00008b20: 3139 3031 2e35 3622 2063 793d 222d 3533 1901.56\" cy=\"-53\n-00008b30: 322e 3422 2072 783d 2233 302e 3331 2220 2.4\" rx=\"30.31\" \n-00008b40: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n-00008b50: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n-00008b60: 6d69 6464 6c65 2220 783d 2231 3930 312e middle\" x=\"1901.\n-00008b70: 3536 2220 793d 222d 3532 392e 3922 2066 56\" y=\"-529.9\" f\n-00008b80: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n-00008b90: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n-00008ba0: 2231 302e 3030 223e 6d69 6d69 633c 2f74 \"10.00\">mimic</t\n-00008bb0: 6578 743e 0a3c 2f67 3e0a 3c21 2d2d 206d ext>.</g>.<!-- m\n-00008bc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00008bd0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-00008be0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00008bf0: 6373 5f6d 696d 6963 202d 2d3e 0a3c 6720 cs_mimic -->.<g \n-00008c00: 6964 3d22 6564 6765 3434 2220 636c 6173 id=\"edge44\" clas\n-00008c10: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00008c20: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00008c30: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00008c40: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00008c50: 6d61 6373 5f6d 696d 6963 3c2f 7469 746c macs_mimic</titl\n-00008c60: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00008c70: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-00008c80: 6266 6266 2220 643d 224d 3133 3730 2e34 bfbf\" d=\"M1370.4\n-00008c90: 382c 2d35 3933 2e33 3443 3134 3531 2e32 8,-593.34C1451.2\n-00008ca0: 342c 2d35 3930 2e34 3920 3136 3734 2e38 4,-590.49 1674.8\n-00008cb0: 372c 2d35 3739 2e38 3920 3138 3537 2e35 7,-579.89 1857.5\n-00008cc0: 362c 2d35 3435 2e38 3320 3138 3631 2e30 6,-545.83 1861.0\n-00008cd0: 322c 2d35 3435 2e31 3920 3138 3634 2e36 2,-545.19 1864.6\n-00008ce0: 2c2d 3534 342e 3339 2031 3836 382e 3136 ,-544.39 1868.16\n-00008cf0: 2c2d 3534 332e 3532 222f 3e0a 3c70 6f6c ,-543.52\"/>.<pol\n-00008d00: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 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6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n-00008f10: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_grom\n-00008f90: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00008fa0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00008fb0: 6d61 6373 5f72 6573 7472 6169 6e74 3c2f macs_restraint.\n-00009070: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n-000090e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-00009150: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00009160: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00009170: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00009180: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-00009190: 6c61 7273 696d 756c 6174 6f72 3c2f 7469 larsimulator</ti\n-000091a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000091b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-000091c0: 6564 2220 643d 224d 3133 3339 2e39 2c2d ed\" d=\"M1339.9,-\n-000091d0: 3630 382e 3943 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6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000093b0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-000093c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000093d0: 735f 6f70 7469 6f6e 733c 2f74 6974 6c65 s_options</title\n-000093e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000093f0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00009400: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-00009410: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00009420: 3133 3533 2e34 372c 2d35 3833 2e31 3343 1353.47,-583.13C\n-00009430: 3133 3734 2e35 352c 2d35 3636 2e37 3620 1374.55,-566.76 \n-00009440: 3134 3136 2e34 322c 2d35 3336 2e33 2031 1416.42,-536.3 1\n-00009450: 3435 362e 3536 2c2d 3531 382e 3936 2031 456.56,-518.96 1\n-00009460: 3530 372e 3338 2c2d 3439 372e 3031 2031 507.38,-497.01 1\n-00009470: 3537 302e 3132 2c2d 3438 332e 3636 2031 570.12,-483.66 1\n-00009480: 3631 302e 3438 2c2d 3437 362e 3639 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s=\"edge\">.<title\n-00009570: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00009580: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00009590: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000095a0: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n-000095b0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000095c0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-000095d0: 6662 6662 6622 2064 3d22 4d31 3330 382e fbfbf\" d=\"M1308.\n-000095e0: 3431 2c2d 3539 332e 3733 4331 3233 332e 41,-593.73C1233.\n-000095f0: 3034 2c2d 3539 312e 3835 2031 3034 332e 04,-591.85 1043.\n-00009600: 342c 2d35 3833 2e34 2039 3934 2e35 362c 4,-583.4 994.56,\n-00009610: 2d35 3435 2e38 3320 3935 362e 3232 2c2d -545.83 956.22,-\n-00009620: 3531 362e 3334 2038 3638 2e36 392c 2d31 516.34 868.69,-1\n-00009630: 3733 2e39 3120 3833 322e 3536 2c2d 3134 73.91 832.56,-14\n-00009640: 312e 3734 2037 3933 2e33 2c2d 3130 362e 1.74 793.3,-106.\n-00009650: 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6974 6c65 3e0a 3c70 6174 6820 6669 /title>.\n+00008110: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+00008470: 0a3c 6720 6964 3d22 6e6f 6465 3436 2220 ..module_src_\n+000084a0: 6772 6f6d 6163 735f 636f 7272 656c 6174 gromacs_correlat\n+000084b0: 696f 6e66 756e 6374 696f 6e73 3c2f 7469 ionfunctions...correlati\n+00008600: 6f6e 6675 6e63 7469 6f6e 733c 2f74 6578 onfunctions......module_\n+000086a0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+000086b0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+000086c0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+000086d0: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n+000086e0: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns......modul\n+00008850: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00008860: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n+00008870: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00008880: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n+00008890: 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cs_mdrun->\n-00009c80: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00009c90: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-00009ca0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-00009e10: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-00009e80: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00009e90: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-00009ea0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00009eb0: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat......\n-0000a030: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000a040: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-0000a050: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...li\n-0000a180: 7374 6564 5f66 6f72 6365 733c 2f74 6578 sted_forces......module_src_grom\n-0000a220: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-0000a230: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000a240: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-0000a250: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......module\n-0000a450: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0000a460: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-0000a470: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-0000a480: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald.\n-0000a4f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n-0000a560: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n-0000a580: 0a3c 6720 6964 3d22 6e6f 6465 3435 2220 ..module_src_\n-0000a5b0: 6772 6f6d 6163 735f 696d 643c 2f74 6974 gromacs_imd..<\n-0000a620: 656c 6c69 7073 6520 6669 6c6c 3d22 2365 ellipse fill=\"#e\n-0000a630: 3563 6366 6622 2073 7472 6f6b 653d 2262 5ccff\" stroke=\"b\n-0000a640: 6c61 636b 2220 6378 3d22 3830 302e 3536 lack\" cx=\"800.56\n-0000a650: 2220 6379 3d22 2d35 3332 2e34 2220 7278 \" cy=\"-532.4\" rx\n-0000a660: 3d22 3237 2220 7279 3d22 3133 2e33 3722 =\"27\" ry=\"13.37\"\n-0000a670: 2f3e 0a3c 7465 7874 2074 6578 742d 616e />.imd\n-0000a6d0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......modu\n-0000a750: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000a760: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-0000a770: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000a780: 696d 643c 2f74 6974 6c65 3e0a 3c70 6174 imd....\n-0000a8f0: 0a3c 6720 6964 3d22 6564 6765 3333 2220 ..module_src_\n-0000a920: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-0000a930: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000a940: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib......m\n-0000aad0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000aae0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-0000aaf0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000ab00: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-0000ab10: 735f 6177 683c 2f74 6974 6c65 3e0a 3c70 s_awh...<\n-0000ac40: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f 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2c2d 3531 312e 3520 3137 3730 2e31 66,-511.5 1770.1\n-0000b0d0: 312c 2d34 3939 2e31 3820 3137 3538 2e38 1,-499.18 1758.8\n-0000b0e0: 392c 2d34 3838 2e39 3922 2f3e 0a3c 706f 9,-488.99\"/>.<po\n-0000b0f0: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n-0000b100: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n-0000b110: 3266 6363 2220 706f 696e 7473 3d22 3137 2fcc\" points=\"17\n-0000b120: 3630 2e39 382c 2d34 3836 2e31 3720 3137 60.98,-486.17 17\n-0000b130: 3531 2e32 332c 2d34 3832 2e30 3320 3137 51.23,-482.03 17\n-0000b140: 3536 2e32 372c 2d34 3931 2e33 3520 3137 56.27,-491.35 17\n-0000b150: 3630 2e39 382c 2d34 3836 2e31 3722 2f3e 60.98,-486.17\"/>\n-0000b160: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0000b170: 655f 7372 635f 6772 6f6d 6163 735f 656e e_src_gromacs_en\n-0000b180: 6572 6779 616e 616c 7973 6973 202d 2d3e ergyanalysis -->\n-0000b190: 0a3c 6720 6964 3d22 6e6f 6465 3131 2220 .<g id=\"node11\" \n-0000b1a0: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n-0000b1b0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-0000b1c0: 6772 6f6d 6163 735f 656e 6572 6779 616e gromacs_energyan\n-0000b1d0: 616c 7973 6973 3c2f 7469 746c 653e 0a3c alysis.<\n-0000b1e0: 6720 6964 3d22 615f 6e6f 6465 3131 223e g id=\"a_node11\">\n-0000b1f0: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 .\n-0000b250: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .energyanalysi\n-0000b310: 733c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f s......mo\n-0000b3a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000b3b0: 5f65 6e65 7267 7961 6e61 6c79 7369 7326 _energyanalysis&\n-0000b3c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000b3d0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-0000b3e0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-0000b3f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000b400: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-0000b410: 7374 726f 6b65 2d64 6173 6861 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616e 3c2f 7469 746c 653e s_mdspan\n-0000c130: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-0000c270: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n-0000c2e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n+00009c00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009c10: 5f74 7261 6a65 6374 6f72 7961 6e61 6c79 _trajectoryanaly\n+00009c20: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+00009c30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+00009c40: 7461 7469 7374 6963 733c 2f74 6974 6c65 tatistics</title\n+00009c50: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00009c60: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00009c70: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+00009c80: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00009c90: 3138 3936 2e36 342c 2d37 3732 2e32 3743 1896.64,-772.27C\n+00009ca0: 3138 3633 2e34 332c 2d37 3631 2e35 3820 1863.43,-761.58 \n+00009cb0: 3138 3132 2e32 352c 2d37 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i\n+00009da0: 643d 2265 6467 6534 3022 2063 6c61 7373 d=\"edge40\" class\n+00009db0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00009dc0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00009dd0: 6373 5f74 7261 6a65 6374 6f72 7961 6e61 cs_trajectoryana\n+00009de0: 6c79 7369 7326 2334 353b 2667 743b 6d6f lysis->mo\n+00009df0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009e00: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+00009e10: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+00009f20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mo\n+00009f70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009f80: 5f63 6f6f 7264 696e 6174 6569 6f3c 2f74 _coordinateio</t\n+00009f90: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n+00009fa0: 6f64 6534 3322 3e3c 6120 786c 696e 6b3a ode43\"><a xlink:\n+00009fb0: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+00009fc0: 756c 655f 5f63 6f6f 7264 696e 6174 6569 ule__coordinatei\n+00009fd0: 6f2e 7868 746d 6c22 2074 6172 6765 743d o.xhtml\" target=\n+00009fe0: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n+00009ff0: 6c65 3d22 636f 6f72 6469 6e61 7465 696f le=\"coordinateio\n+0000a000: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+0000a010: 3d22 2366 6663 6363 6322 2073 7472 6f6b =\"#ffcccc\" strok\n+0000a020: 653d 2262 6c61 636b 2220 6378 3d22 3139 e=\"black\" cx=\"19\n+0000a030: 3835 2e35 3622 2063 793d 222d 3732 312e 85.56\" cy=\"-721.\n+0000a040: 3031 2220 7278 3d22 3438 2e35 3822 2072 01\" rx=\"48.58\" r\n+0000a050: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+0000a060: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+0000a070: 6964 646c 6522 2078 3d22 3139 3835 2e35 iddle\" x=\"1985.5\n+0000a080: 3622 2079 3d22 2d37 3138 2e35 3122 2066 6\" y=\"-718.51\" f\n+0000a090: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000a0a0: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" 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6f6f 7264 696e 6174 romacs_coordinat\n+0000a1a0: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio...\n+0000a2a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n+0000a320: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n+0000a330: 6a65 6374 6f72 7961 6e61 6c79 7369 7326 jectoryanalysis&\n+0000a340: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000a350: 7263 5f67 726f 6d61 6373 5f72 616e 646f rc_gromacs_rando\n+0000a360: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m......module\n+0000a590: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0000a5a0: 6d61 6e64 6c69 6e65 2623 3435 3b26 6774 mandline->\n+0000a5b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000a5c0: 6163 735f 6f6e 6c69 6e65 6865 6c70 3c2f acs_onlinehelp</\n+0000a5d0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000a5e0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000a5f0: 2223 3238 3266 6363 2220 643d 224d 3136 \"#282fcc\" d=\"M16\n+0000a600: 3538 2e37 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3d22 \"node18\" class=\"\n+0000a6f0: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n+0000a700: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000a710: 5f6f 7074 696f 6e73 3c2f 7469 746c 653e _options\n+0000a720: 0a3c 6720 6964 3d22 615f 6e6f 6465 3138 ...options\n+0000a840: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 .....<\n+0000aab0: 6720 6964 3d22 6564 6765 3439 2220 636c g id=\"edge49\" cl\n+0000aac0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000aae0: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0000aaf0: 6526 2334 353b 2667 743b 6d6f 6475 6c65 e->module\n+0000ab00: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+0000ab10: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......<\n+0000ac90: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000aca0: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0000acb0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000acc0: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+0000acd0: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d.....\n+0000ae30: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000ae40: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0000ae50: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+0000ae60: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+0000ae70: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n+0000ae80: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+0000afd0: 0a3c 6720 6964 3d22 6564 6765 3530 2220 ..module_src_\n+0000b000: 6772 6f6d 6163 735f 6d64 7479 7065 7326 gromacs_mdtypes&\n+0000b010: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000b020: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000b030: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c.....<\n+0000b230: 6720 6964 3d22 6564 6765 3533 2220 636c g id=\"edge53\" cl\n+0000b240: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000b260: 6f6d 6163 735f 6d64 7479 7065 7326 2334 omacs_mdtypes\n+0000b270: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000b280: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib......module_src_grom\n+0000b470: 6163 735f 6d64 7479 7065 7326 2334 353b acs_mdtypes-\n+0000b480: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000b490: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio.....\n+0000b680: 3c67 2069 643d 2265 6467 6535 3422 2063 .module_src_g\n+0000b6b0: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n+0000b6c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000b6d0: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n+0000b6e0: 645f 666f 7263 6573 5f61 7768 3c2f 7469 d_forces_awh......modu\n+0000b8d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000b8e0: 7070 6c69 6564 5f66 6f72 6365 733c 2f74 pplied_forces</t\n+0000b8f0: 6974 6c65 3e0a 3c65 6c6c 6970 7365 2066 itle>.<ellipse f\n+0000b900: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+0000b910: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n+0000b920: 2238 3234 2e35 3622 2063 793d 222d 3430 \"824.56\" cy=\"-40\n+0000b930: 362e 3636 2220 7278 3d22 3536 2e36 3422 6.66\" rx=\"56.64\"\n+0000b940: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+0000b950: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+0000b960: 226d 6964 646c 6522 2078 3d22 3832 342e \"middle\" x=\"824.\n+0000b970: 3536 2220 793d 222d 3430 342e 3136 2220 56\" y=\"-404.16\" \n+0000b980: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n+0000b990: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n+0000b9a0: 3d22 3130 2e30 3022 3e61 7070 6c69 6564 =\"10.00\">applied\n+0000b9b0: 5f66 6f72 6365 733c 2f74 6578 743e 0a3c _forces</text>.<\n+0000b9c0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000b9d0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+0000b9e0: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+0000b9f0: 6774 3b6d 6f64 756c 655f 7372 635f 7072 gt;module_src_pr\n+0000ba00: 6f67 7261 6d73 5f6d 6472 756e 5f74 6573 ograms_mdrun_tes\n+0000ba10: 7473 202d 2d3e 0a3c 6720 6964 3d22 6564 ts -->.<g id=\"ed\n+0000ba20: 6765 3639 2220 636c 6173 733d 2265 6467 ge69\" class=\"edg\n+0000ba30: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000ba40: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000ba50: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0000ba60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000ba70: 7072 6f67 7261 6d73 5f6d 6472 756e 5f74 programs_mdrun_t\n+0000ba80: 6573 7473 3c2f 7469 746c 653e 0a3c 7061 ests......m\n+0000bc20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000bc30: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+0000bc40: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000bc50: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n+0000bc60: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware......mo\n+0000be00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000be10: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+0000be20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000be30: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+0000be40: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n+0000be50: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000be60: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+0000be70: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+0000be80: 3d22 352c 3222 2064 3d22 4d38 3434 2e36 =\"5,2\" d=\"M844.6\n+0000be90: 332c 2d34 3139 2e32 3843 3837 322e 3037 3,-419.28C872.07\n+0000bea0: 2c2d 3433 342e 3932 2039 3233 2e30 382c ,-434.92 923.08,\n+0000beb0: 2d34 3633 2e30 3420 3936 382e 3536 2c2d -463.04 968.56,-\n+0000bec0: 3438 322e 3936 2031 3139 372e 342c 2d35 482.96 1197.4,-5\n+0000bed0: 3833 2e32 2031 3438 332e 3432 2c2d 3637 83.2 1483.42,-67\n+0000bee0: 342e 3636 2031 3538 382e 3936 2c2d 3730 4.66 1588.96,-70\n+0000bef0: 372e 3332 222f 3e0a 3c70 6f6c 7967 6f6e 7.32\"/>.....modul\n+0000bfe0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000bff0: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0000c000: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000c010: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+0000c020: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000c030: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000c040: 3d22 2362 6662 6662 6622 2064 3d22 4d38 =\"#bfbfbf\" d=\"M8\n+0000c050: 3137 2e31 352c 2d34 3230 2e32 4337 3839 17.15,-420.2C789\n+0000c060: 2e36 342c 2d34 3638 2e32 3520 3639 362e .64,-468.25 696.\n+0000c070: 3131 2c2d 3634 352e 3433 2037 3138 2e35 11,-645.43 718.5\n+0000c080: 362c 2d37 3937 2e33 3120 3732 322e 3833 6,-797.31 722.83\n+0000c090: 2c2d 3832 362e 3139 2037 3137 2e31 312c ,-826.19 717.11,\n+0000c0a0: 2d38 3339 2e33 3520 3733 372e 3536 2c2d -839.35 737.56,-\n+0000c0b0: 3836 302e 3138 2037 3634 2e35 342c 2d38 860.18 764.54,-8\n+0000c0c0: 3837 2e36 3820 3830 372e 322c 2d38 3939 87.68 807.2,-899\n+0000c0d0: 2e35 3820 3834 302e 3134 2c2d 3930 342e .58 840.14,-904.\n+0000c0e0: 3732 222f 3e0a 3c70 6f6c 7967 6f6e 2066 72\"/>.<polygon f\n+0000c0f0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+0000c100: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n+0000c110: 6f69 6e74 733d 2238 3430 2e30 382c 2d39 oints=\"840.08,-9\n+0000c120: 3038 2e32 3520 3835 302e 3436 2c2d 3930 08.25 850.46,-90\n+0000c130: 362e 3137 2038 3431 2e30 352c 2d39 3031 6.17 841.05,-901\n+0000c140: 2e33 3120 3834 302e 3038 2c2d 3930 382e .31 840.08,-908.\n+0000c150: 3235 222f 3e0a 3c2f 673e 0a3c 212d 2d20 25\"/>.</g>.<!-- \n+0000c160: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000c170: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+0000c180: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0000c190: 5f73 7263 5f67 726f 6d61 6373 5f6f 7074 _src_gromacs_opt\n+0000c1a0: 696f 6e73 202d 2d3e 0a3c 6720 6964 3d22 ions -->.<g id=\"\n+0000c1b0: 6564 6765 3539 2220 636c 6173 733d 2265 edge59\" class=\"e\n+0000c1c0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0000c1d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000c1e0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+0000c1f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000c200: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n+0000c210: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......m\n-0000c350: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000c360: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-0000c370: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000c380: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n-0000c390: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0000c3a0: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-0000c3b0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-0000c3c0: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n-0000c3d0: 3536 352e 3232 2c2d 3132 3231 2e30 3443 565.22,-1221.04C\n-0000c3e0: 3137 3033 2e37 392c 2d31 3231 322e 3432 1703.79,-1212.42\n-0000c3f0: 2032 3231 302e 3536 2c2d 3131 3731 2e36 2210.56,-1171.6\n-0000c400: 3320 3232 3130 2e35 362c 2d31 3033 362e 3 2210.56,-1036.\n-0000c410: 3336 2032 3231 302e 3536 2c2d 3130 3336 36 2210.56,-1036\n-0000c420: 2e33 3620 3232 3130 2e35 362c 2d31 3033 .36 2210.56,-103\n-0000c430: 362e 3336 2032 3231 302e 3536 2c2d 3635 6.36 2210.56,-65\n-0000c440: 372e 3134 2032 3231 302e 3536 2c2d 3539 7.14 2210.56,-59\n-0000c450: 382e 3035 2032 3230 372e 3532 2c2d 3532 8.05 2207.52,-52\n-0000c460: 382e 3520 3232 3035 2e37 372c 2d34 3933 8.5 2205.77,-493\n-0000c470: 2e33 3422 2f3e 0a3c 706f 6c79 676f 6e20 .34\"/>.<polygon \n-0000c480: 6669 6c6c 3d22 626c 6163 6b22 2073 7472 fill=\"black\" str\n-0000c490: 6f6b 653d 2262 6c61 636b 2220 706f 696e oke=\"black\" poin\n-0000c4a0: 7473 3d22 3232 3039 2e32 352c 2d34 3933 ts=\"2209.25,-493\n-0000c4b0: 2032 3230 352e 3235 2c2d 3438 332e 3139 2205.25,-483.19\n-0000c4c0: 2032 3230 322e 3236 2c2d 3439 332e 3336 2202.26,-493.36\n-0000c4d0: 2032 3230 392e 3235 2c2d 3439 3322 2f3e 2209.25,-493\"/>\n-0000c4e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0000c4f0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-0000c500: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n-0000c510: 6e73 202d 2d3e 0a3c 6720 6964 3d22 6e6f ns -->.<g id=\"no\n-0000c520: 6465 3235 2220 636c 6173 733d 226e 6f64 de25\" class=\"nod\n-0000c530: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-0000c540: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-0000c550: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n-0000c560: 6e73 3c2f 7469 746c 653e 0a3c 6720 6964 ns..\n-0000c640: 0a3c 7465 7874 2074 6578 742d 616e 6368 .cor\n-0000c6a0: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n-0000c6b0: 733c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f s......m\n-0000c740: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000c750: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-0000c760: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000c770: 6163 735f 636f 7272 656c 6174 696f 6e66 acs_correlationf\n-0000c780: 756e 6374 696f 6e73 3c2f 7469 746c 653e unctions\n-0000c790: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-0000c890: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n-0000c900: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0000c910: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n-0000c920: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0000c930: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib...\n-0000caf0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n-0000cb70: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n-0000cb80: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000cb90: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-0000cba0: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y....\n-0000ccc0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-0000cd30: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0000cd40: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n-0000cd50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000cd60: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-0000cd70: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000cd80: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0000cd90: 2220 643d 224d 3134 3935 2e31 392c 2d31 \" d=\"M1495.19,-1\n-0000cda0: 3232 322e 3537 4331 3337 362e 3933 2c2d 222.57C1376.93,-\n-0000cdb0: 3132 3230 2e38 3920 3939 362e 3235 2c2d 1220.89 996.25,-\n-0000cdc0: 3132 3132 2e35 3920 3838 302e 3536 2c2d 1212.59 880.56,-\n-0000cdd0: 3131 3734 2e35 3320 3833 302e 3639 2c2d 1174.53 830.69,-\n-0000cde0: 3131 3538 2e31 3320 3830 352e 3935 2c2d 1158.13 805.95,-\n-0000cdf0: 3131 3537 2e36 3120 3738 302e 3536 2c2d 1157.61 780.56,-\n-0000ce00: 3131 3131 2e36 3620 3734 302e 3438 2c2d 1111.66 740.48,-\n-0000ce10: 3130 3339 2e31 3220 3730 322e 3739 2c2d 1039.12 702.79,-\n-0000ce20: 3131 3433 2e35 3920 3130 3833 2e35 362c 1143.59 1083.56,\n-0000ce30: 2d38 3333 2e33 3120 3131 3033 2e34 322c -833.31 1103.42,\n-0000ce40: 2d38 3137 2e31 3320 3131 3137 2e34 362c -817.13 1117.46,\n-0000ce50: 2d38 3230 2e34 2031 3132 382e 3536 2c2d -820.4 1128.56,-\n-0000ce60: 3739 372e 3331 2031 3133 362e 3531 2c2d 797.31 1136.51,-\n-0000ce70: 3738 302e 3737 2031 3133 332e 3639 2c2d 780.77 1133.69,-\n-0000ce80: 3735 392e 3835 2031 3132 392e 352c 2d37 759.85 1129.5,-7\n-0000ce90: 3434 2e32 3622 2f3e 0a3c 706f 6c79 676f 44.26\"/>.....mod\n-0000d0a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000d0b0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-0000d0c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000d0d0: 735f 6666 743c 2f74 6974 6c65 3e0a 3c70 s_fft......module_src_gro\n-0000d310: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n-0000d320: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000d330: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-0000d340: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces....\n-0000d5e0: 0a3c 6720 6964 3d22 6564 6765 3535 2220 ..module_src_\n-0000d610: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n-0000d620: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000d630: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-0000d640: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n-0000da00: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-0000da10: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-0000da20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n-0000da30: 6172 6477 6172 653c 2f74 6974 6c65 3e0a ardware.\n-0000da40: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mo\n-0000dbd0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000dbe0: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n-0000dbf0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000dc00: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n-0000dc10: 7469 616c 6479 6e61 6d69 6373 3c2f 7469 tialdynamics</ti\n-0000dc20: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000dc30: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0000dc40: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0000dc50: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0000dc60: 3d22 4d31 3133 312e 362c 2d35 3236 2e35 =\"M1131.6,-526.5\n-0000dc70: 3743 3130 3037 2e30 362c 2d35 3135 2e36 7C1007.06,-515.6\n-0000dc80: 3320 3730 332e 3434 2c2d 3438 382e 3936 3 703.44,-488.96\n-0000dc90: 2035 3634 2e37 362c 2d34 3736 2e37 3822 564.76,-476.78\"\n-0000dca0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-0000dcb0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0000dcc0: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-0000dcd0: 7473 3d22 3536 342e 3933 2c2d 3437 332e ts=\"564.93,-473.\n-0000dce0: 3238 2035 3534 2e36 362c 2d34 3735 2e38 28 554.66,-475.8\n-0000dcf0: 3920 3536 342e 3332 2c2d 3438 302e 3235 9 564.32,-480.25\n-0000dd00: 2035 3634 2e39 332c 2d34 3733 2e32 3822 564.93,-473.28\"\n-0000dd10: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0000dd20: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000dd30: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n-0000dd40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000dd50: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-0000dd60: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-0000dd70: 3731 2220 636c 6173 733d 2265 6467 6522 71\" class=\"edge\"\n-0000dd80: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0000dd90: 7372 635f 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382c 2d31 3131 392e 3539 222f 3e0a .28,-1119.59\"/>.\n-00011200: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00011210: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n-00011220: 6a65 6374 6f72 7961 6e61 6c79 7369 7326 jectoryanalysis&\n-00011230: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00011240: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-00011250: 6120 2d2d 3e0a 3c67 2069 643d 2265 6467 a -->.<g id=\"edg\n-00011260: 6539 3422 2063 6c61 7373 3d22 6564 6765 e94\" class=\"edge\n-00011270: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00011280: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n-00011290: 6a65 6374 6f72 7961 6e61 6c79 7369 7326 jectoryanalysis&\n-000112a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000112b0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000112c0: 613c 2f74 6974 6c65 3e0a 3c70 6174 6820 a.....<\n-00011620: 6720 6964 3d22 6564 6765 3932 2220 636c g id=\"edge92\" cl\n-00011630: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-00011650: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n-00011660: 616e 616c 7973 6973 2623 3435 3b26 6774 analysis->\n-00011670: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00011680: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random......module\n-00011870: 5f73 7263 5f67 726f 6d61 6373 5f61 6e61 _src_gromacs_ana\n-00011880: 6c79 7369 7364 6174 613c 2f74 6974 6c65 lysisdata</title\n-00011890: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6533 >.<g id=\"a_node3\n-000118a0: 3622 3e3c 6120 786c 696e 6b3a 6872 6566 6\"><a xlink:href\n-000118b0: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-000118c0: 5f61 6e61 6c79 7369 7364 6174 612e 7868 _analysisdata.xh\n-000118d0: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n-000118e0: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n-000118f0: 616e 616c 7973 6973 6461 7461 223e 0a3c analysisdata\">.<\n-00011900: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n-00011910: 6663 6363 6322 2073 7472 6f6b 653d 2262 fcccc\" stroke=\"b\n-00011920: 6c61 636b 2220 6378 3d22 3131 3139 2e35 lack\" cx=\"1119.5\n-00011930: 3622 2063 793d 222d 3130 3938 2e32 3322 6\" cy=\"-1098.23\"\n-00011940: 2072 783d 2235 302e 3431 2220 7279 3d22 rx=\"50.41\" ry=\"\n-00011950: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n-00011960: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n-00011970: 6c65 2220 783d 2231 3131 392e 3536 2220 le\" x=\"1119.56\" \n-00011980: 793d 222d 3130 3935 2e37 3322 2066 6f6e y=\"-1095.73\" fon\n-00011990: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n-000119a0: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n-000119b0: 302e 3030 223e 616e 616c 7973 6973 6461 0.00\">analysisda\n-000119c0: 7461 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ta</text>.</a>.<\n-000119d0: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>.</g>.<!-- mo\n-000119e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000119f0: 5f74 7261 6a65 6374 6f72 7961 6e61 6c79 _trajectoryanaly\n-00011a00: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n-00011a10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-00011a20: 6e61 6c79 7369 7364 6174 6120 2d2d 3e0a nalysisdata -->.\n-00011a30: 3c67 2069 643d 2265 6467 6538 3922 2063 <g id=\"edge89\" c\n-00011a40: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-00011a50: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00011a60: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-00011a70: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n-00011a80: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00011a90: 6d61 6373 5f61 6e61 6c79 7369 7364 6174 macs_analysisdat\n-00011aa0: 613c 2f74 6974 6c65 3e0a 3c70 6174 6820 a......mo\n-00011c20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00011c30: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n-00011c40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00011c50: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-00011c60: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline.....<\n-00011de0: 6720 6964 3d22 6564 6765 3938 2220 636c g id=\"edge98\" cl\n-00011df0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-00011e10: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00011e20: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00011e30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00011e40: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio..<\n-00011f50: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00011f60: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00011f70: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00011f80: 3130 3838 2e39 312c 2d31 3034 392e 3439 1088.91,-1049.49\n-00011f90: 2031 3039 372e 3439 2c2d 3130 3433 2e32 1097.49,-1043.2\n-00011fa0: 3820 3130 3836 2e39 312c 2d31 3034 322e 8 1086.91,-1042.\n-00011fb0: 3738 2031 3038 382e 3931 2c2d 3130 3439 78 1088.91,-1049\n-00011fc0: 2e34 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d .49\"/>....modu\n-00012040: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00012050: 6d78 7072 6570 726f 6365 7373 2623 3435 mxpreprocess-\n-00012060: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00012070: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun</t\n-00012080: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00012090: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000120a0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-000120b0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-000120c0: 643d 224d 3135 3331 2e38 392c 2d31 3237 d=\"M1531.89,-127\n-000120d0: 352e 3232 4331 3537 332e 3836 2c2d 3132 5.22C1573.86,-12\n-000120e0: 3538 2e33 3620 3136 3434 2e35 362c 2d31 58.36 1644.56,-1\n-000120f0: 3232 312e 3139 2031 3634 342e 3536 2c2d 221.19 1644.56,-\n-00012100: 3131 3632 2e31 2031 3634 342e 3536 2c2d 1162.1 1644.56,-\n-00012110: 3131 3632 2e31 2031 3634 342e 3536 2c2d 1162.1 1644.56,-\n-00012120: 3131 3632 2e31 2031 3634 342e 3536 2c2d 1162.1 1644.56,-\n-00012130: 3130 3334 2e33 3620 3136 3434 2e35 362c 1034.36 1644.56,\n-00012140: 2d39 3333 2e33 2031 3432 332e 3139 2c2d -933.3 1423.19,-\n-00012150: 3638 362e 3437 2031 3335 372e 3634 2c2d 686.47 1357.64,-\n-00012160: 3631 352e 3539 222f 3e0a 3c70 6f6c 7967 615.59\"/>.<polyg\n-00012170: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n-00012180: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n-00012190: 6322 2070 6f69 6e74 733d 2231 3336 302e c\" points=\"1360.\n-000121a0: 3135 2c2d 3631 332e 3134 2031 3335 302e 15,-613.14 1350.\n-000121b0: 3738 2c2d 3630 382e 3220 3133 3535 2e30 78,-608.2 1355.0\n-000121c0: 322c 2d36 3137 2e39 3120 3133 3630 2e31 2,-617.91 1360.1\n-000121d0: 352c 2d36 3133 2e31 3422 2f3e 0a3c 2f67 5,-613.14\"/>.</g\n-000121e0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-000121f0: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n-00012200: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n-00012210: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012220: 6373 5f67 6d78 616e 6120 2d2d 3e0a 3c67 cs_gmxana -->.<g\n-00012230: 2069 643d 2265 6467 6531 3038 2220 636c id=\"edge108\" cl\n-00012240: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00012250: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00012260: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00012270: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00012280: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00012290: 6d78 616e 613c 2f74 6974 6c65 3e0a 3c70 mxana..\n-00012380: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modul\n-000126a0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-000126b0: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-000126c0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000126d0: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n-000126e0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000126f0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00012700: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00012710: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00012720: 643d 224d 3134 3433 2e30 362c 2d31 3238 d=\"M1443.06,-128\n-00012730: 352e 3137 4331 3236 372e 3836 2c2d 3132 5.17C1267.86,-12\n-00012740: 3832 2e38 2037 3535 2e33 372c 2d31 3237 82.8 755.37,-127\n-00012750: 322e 3836 2036 3839 2e35 362c 2d31 3233 2.86 689.56,-123\n-00012760: 372e 3420 3635 382e 3835 2c2d 3132 3230 7.4 658.85,-1220\n-00012770: 2e38 3520 3635 352e 3133 2c2d 3132 3037 .85 655.13,-1207\n-00012780: 2e30 3820 3634 322e 3536 2c2d 3131 3734 .08 642.56,-1174\n-00012790: 2e35 3320 3536 342e 3836 2c2d 3937 332e .53 564.86,-973.\n-000127a0: 3334 2036 3033 2e30 312c 2d38 3338 2e32 34 603.01,-838.2\n-000127b0: 3720 3737 342e 3536 2c2d 3730 372e 3537 7 774.56,-707.57\n-000127c0: 2038 3033 2e31 352c 2d36 3835 2e37 3920 803.15,-685.79 \n-000127d0: 3930 312e 3535 2c2d 3637 302e 3939 2039 901.55,-670.99 9\n-000127e0: 3539 2e36 352c 2d36 3633 2e39 3122 2f3e 59.65,-663.91\"/>\n-000127f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-00012800: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-00012810: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-00012820: 3d22 3936 302e 3134 2c2d 3636 372e 3338 =\"960.14,-667.38\n-00012830: 2039 3639 2e36 362c 2d36 3632 2e37 3220 969.66,-662.72 \n-00012840: 3935 392e 3331 2c2d 3636 302e 3433 2039 959.31,-660.43 9\n-00012850: 3630 2e31 342c 2d36 3637 2e33 3822 2f3e 60.14,-667.38\"/>\n-00012860: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00012870: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00012880: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-00012890: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000128a0: 726f 6d61 6373 5f6f 7074 696f 6e73 202d romacs_options -\n-000128b0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3130 ->.<g id=\"edge10\n-000128c0: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n-000128d0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-000128e0: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n-000128f0: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n-00012900: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00012910: 6163 735f 6f70 7469 6f6e 733c 2f74 6974 acs_options</tit\n-00012920: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00012930: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00012940: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00012950: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-00012960: 224d 3135 3439 2e31 372c 2d31 3237 382e 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2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00012a60: 2220 706f 696e 7473 3d22 3136 3635 2e32 \" points=\"1665.2\n-00012a70: 362c 2d34 3930 2e32 3420 3136 3537 2e37 6,-490.24 1657.7\n-00012a80: 2c2d 3438 322e 3831 2031 3635 382e 3938 ,-482.81 1658.98\n-00012a90: 2c2d 3439 332e 3333 2031 3636 352e 3236 ,-493.33 1665.26\n-00012aa0: 2c2d 3439 302e 3234 222f 3e0a 3c2f 673e ,-490.24\"/>.</g>\n-00012ab0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00012ac0: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n-00012ad0: 726f 6365 7373 2623 3435 3b26 6774 3b6d rocess->m\n-00012ae0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012af0: 735f 676d 786c 6962 202d 2d3e 0a3c 6720 s_gmxlib -->.<g \n-00012b00: 6964 3d22 6564 6765 3130 3322 2063 6c61 id=\"edge103\" cla\n-00012b10: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00012b20: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00012b30: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-00012b40: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-00012b50: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00012b60: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib......modul\n-00012d40: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00012d50: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-00012d60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00012d70: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n-00012d80: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00012d90: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00012da0: 2223 6266 6266 6266 2220 643d 224d 3134 \"#bfbfbf\" d=\"M14\n-00012db0: 3433 2e34 322c 2d31 3238 342e 3438 4331 43.42,-1284.48C1\n-00012dc0: 3330 392e 332c 2d31 3238 302e 3836 2039 309.3,-1280.86 9\n-00012dd0: 3831 2e37 312c 2d31 3236 382e 3935 2038 81.71,-1268.95 8\n-00012de0: 3736 2e35 362c 2d31 3233 372e 3420 3831 76.56,-1237.4 81\n-00012df0: 302e 3338 2c2d 3132 3137 2e35 3420 3734 0.38,-1217.54 74\n-00012e00: 302e 3536 2c2d 3132 3331 2e31 3920 3734 0.56,-1231.19 74\n-00012e10: 302e 3536 2c2d 3131 3632 2e31 2037 3430 0.56,-1162.1 740\n-00012e20: 2e35 362c 2d31 3136 322e 3120 3734 302e .56,-1162.1 740.\n-00012e30: 3536 2c2d 3131 3632 2e31 2037 3430 2e35 56,-1162.1 740.5\n-00012e40: 362c 2d31 3039 372e 3233 2037 3430 2e35 6,-1097.23 740.5\n-00012e50: 362c 2d39 3032 2e38 3820 3939 352e 3333 6,-902.88 995.33\n-00012e60: 2c2d 3737 352e 3437 2031 3038 382e 322c ,-775.47 1088.2,\n-00012e70: 2d37 3335 2e34 3922 2f3e 0a3c 706f 6c79 -735.49\"/>.<poly\n-00012e80: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n-00012e90: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n-00012ea0: 6266 2220 706f 696e 7473 3d22 3130 3839 bf\" points=\"1089\n-00012eb0: 2e36 2c2d 3733 382e 3720 3130 3937 2e34 .6,-738.7 1097.4\n-00012ec0: 342c 2d37 3331 2e35 3720 3130 3836 2e38 4,-731.57 1086.8\n-00012ed0: 362c 2d37 3332 2e32 3520 3130 3839 2e36 6,-732.25 1089.6\n-00012ee0: 2c2d 3733 382e 3722 2f3e 0a3c 2f67 3e0a ,-738.7\"/>.</g>.\n-00012ef0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-00012f00: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-00012f10: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-00012f20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00012f30: 5f6e 626e 786d 202d 2d3e 0a3c 6720 6964 _nbnxm -->.<g id\n-00012f40: 3d22 6564 6765 3131 3222 2063 6c61 7373 =\"edge112\" class\n-00012f50: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00012f60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012f70: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-00012f80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00012f90: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n-00012fa0: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m.....<\n-00013200: 6720 6964 3d22 6564 6765 3130 3622 2063 g id=\"edge106\" c\n-00013210: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00013230: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00013240: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00013250: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00013260: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility.\n-00013380: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n-000133f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gr\n-00013470: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00013480: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00013490: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-000134a0: 6674 3c2f 7469 746c 653e 0a3c 7061 7468 ft....\n-000136b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0000c370: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000c380: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+0000c390: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+0000c3a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000c3b0: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald</titl\n+0000c3c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000c3d0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0000c3e0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0000c3f0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000c400: 4d38 3232 2e35 312c 2d34 3230 2e32 3843 M822.51,-420.28C\n+0000c410: 3831 372e 3938 2c2d 3434 382e 3932 2038 817.98,-448.92 8\n+0000c420: 3037 2e32 312c 2d35 3231 2e30 3220 3830 07.21,-521.02 80\n+0000c430: 332e 3536 2c2d 3538 312e 3833 2037 3939 3.56,-581.83 799\n+0000c440: 2e34 382c 2d36 3439 2e37 3820 3830 322e .48,-649.78 802.\n+0000c450: 3637 2c2d 3636 372e 3820 3831 362e 3536 67,-667.8 816.56\n+0000c460: 2c2d 3733 342e 3434 2038 3232 2e35 342c ,-734.44 822.54,\n+0000c470: 2d37 3633 2e31 3520 3832 302e 3939 2c2d -763.15 820.99,-\n+0000c480: 3737 322e 3436 2038 3336 2e35 362c 2d37 772.46 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3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+0000c580: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000c590: 6373 5f63 6f6d 7061 743c 2f74 6974 6c65 cs_compat</title\n+0000c5a0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+0000c5b0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+0000c5c0: 3d22 626c 6163 6b22 2063 783d 2238 3638 =\"black\" cx=\"868\n+0000c5d0: 2e35 3622 2063 793d 222d 3135 352e 3138 .56\" cy=\"-155.18\n+0000c5e0: 2220 7278 3d22 3334 2e38 2220 7279 3d22 \" rx=\"34.8\" ry=\"\n+0000c5f0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+0000c600: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+0000c610: 6c65 2220 783d 2238 3638 2e35 3622 2079 le\" x=\"868.56\" y\n+0000c620: 3d22 2d31 3532 2e36 3822 2066 6f6e 742d =\"-152.68\" font-\n+0000c630: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+0000c640: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+0000c650: 3030 223e 636f 6d70 6174 3c2f 7465 7874 00\">compat</text\n+0000c660: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000c670: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000c680: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000c690: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000c6a0: 5f67 726f 6d61 6373 5f63 6f6d 7061 7420 _gromacs_compat \n+0000c6b0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6536 -->.<g id=\"edge6\n+0000c6c0: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+0000c6d0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000c6e0: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+0000c6f0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+0000c700: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000c710: 6d61 6373 5f63 6f6d 7061 743c 2f74 6974 macs_compat</tit\n+0000c720: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000c730: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" 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7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+0000c830: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+0000c840: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000c850: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+0000c860: 6573 7320 2d2d 3e0a 3c67 2069 643d 2265 ess -->.<g id=\"e\n+0000c870: 6467 6536 3322 2063 6c61 7373 3d22 6564 dge63\" class=\"ed\n+0000c880: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000c890: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000c8a0: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000c8b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000c8c0: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+0000c8d0: 726f 6365 7373 3c2f 7469 746c 653e 0a3c rocess.<\n+0000c8e0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000c8f0: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+0000c900: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000c910: 6179 3d22 352c 3222 2064 3d22 4d38 3634 ay=\"5,2\" d=\"M864\n+0000c920: 2e36 352c 2d34 3136 2e32 3143 3837 322e .65,-416.21C872.\n+0000c930: 3836 2c2d 3431 372e 3731 2038 3831 2e34 86,-417.71 881.4\n+0000c940: 362c 2d34 3139 2e31 2038 3839 2e35 362c 6,-419.1 889.56,\n+0000c950: 2d34 3230 2e30 3920 3131 3432 2e32 342c -420.09 1142.24,\n+0000c960: 2d34 3530 2e38 3620 3138 3639 2e31 312c -450.86 1869.11,\n+0000c970: 2d33 3739 2e34 3920 3230 3233 2e35 362c -379.49 2023.56,\n+0000c980: 2d35 3831 2e38 3320 3231 3030 2e39 352c -581.83 2100.95,\n+0000c990: 2d36 3833 2e32 3120 3138 3637 2e35 332c -683.21 1867.53,\n+0000c9a0: 2d36 3134 2e37 3220 3137 3433 2e35 362c -614.72 1743.56,\n+0000c9b0: 2d36 3434 2e37 2031 3636 332e 3634 2c2d -644.7 1663.64,-\n+0000c9c0: 3636 342e 3033 2031 3633 332e 3234 2c2d 664.03 1633.24,-\n+0000c9d0: 3635 352e 3535 2031 3536 392e 3536 2c2d 655.55 1569.56,-\n+0000c9e0: 3730 372e 3537 2031 3438 332e 3239 2c2d 707.57 1483.29,-\n+0000c9f0: 3737 382e 3035 2031 3433 312e 3939 2c2d 778.05 1431.99,-\n+0000ca00: 3930 362e 3037 2031 3431 372e 3536 2c2d 906.07 1417.56,-\n+0000ca10: 3935 392e 3035 2031 3431 342e 3432 2c2d 959.05 1414.42,-\n+0000ca20: 3937 302e 3537 2031 3431 302e 3935 2c2d 970.57 1410.95,-\n+0000ca30: 3937 352e 3937 2031 3431 372e 3536 2c2d 975.97 1417.56,-\n+0000ca40: 3938 352e 3932 2031 3433 302e 3736 2c2d 985.92 1430.76,-\n+0000ca50: 3130 3035 2e38 3120 3134 3533 2e39 312c 1005.81 1453.91,\n+0000ca60: 2d31 3031 372e 3535 2031 3437 352e 3939 -1017.55 1475.99\n+0000ca70: 2c2d 3130 3234 2e34 3722 2f3e 0a3c 706f ,-1024.47\"/>.....modul\n+0000cb70: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000cb80: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0000cb90: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000cba0: 6772 6f6d 6163 735f 6d64 7370 616e 3c2f gromacs_mdspan</\n+0000cbb0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000cbc0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000cbd0: 2272 6564 2220 643d 224d 3831 382e 3131 \"red\" d=\"M818.11\n+0000cbe0: 2c2d 3339 332e 3034 4338 3039 2e39 312c ,-393.04C809.91,\n+0000cbf0: 2d33 3737 2e35 3720 3739 342e 3837 2c2d -377.57 794.87,-\n+0000cc00: 3335 302e 3835 2037 3738 2e35 362c 2d33 350.85 778.56,-3\n+0000cc10: 3330 2e33 3520 3730 392e 3233 2c2d 3234 30.35 709.23,-24\n+0000cc20: 332e 3138 2035 3438 2e38 352c 2d32 3332 3.18 548.85,-232\n+0000cc30: 2e33 3920 3631 332e 3536 2c2d 3134 312e .39 613.56,-141.\n+0000cc40: 3734 2036 3737 2e34 362c 2d35 322e 3233 74 677.46,-52.23\n+0000cc50: 2038 3138 2e30 382c 2d33 332e 3936 2038 818.08,-33.96 8\n+0000cc60: 3931 2e32 362c 2d33 302e 3731 222f 3e0a 91.26,-30.71\"/>.\n+0000cc70: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 <polygon fill=\"r\n+0000cc80: 6564 2220 7374 726f 6b65 3d22 7265 6422 ed\" stroke=\"red\"\n+0000cc90: 2070 6f69 6e74 733d 2238 3931 2e36 382c points=\"891.68,\n+0000cca0: 2d33 342e 3220 3930 312e 3535 2c2d 3330 -34.2 901.55,-30\n+0000ccb0: 2e33 3320 3839 312e 3433 2c2d 3237 2e32 .33 891.43,-27.2\n+0000ccc0: 2038 3931 2e36 382c 2d33 342e 3222 2f3e 891.68,-34.2\"/>\n+0000ccd0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000cce0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000ccf0: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0000cd00: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000cd10: 6772 6f6d 6163 735f 646f 6d64 6563 202d gromacs_domdec -\n+0000cd20: 2d3e 0a3c 6720 6964 3d22 6564 6765 3630 ->.<g id=\"edge60\n+0000cd30: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0000cd40: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0000cd50: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n+0000cd60: 645f 666f 7263 6573 2623 3435 3b26 6774 d_forces->\n+0000cd70: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000cd80: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n+0000cd90: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000cda0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0000cdb0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0000cdc0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000cdd0: 4d38 3536 2e34 2c2d 3339 352e 3339 4338 M856.4,-395.39C8\n+0000cde0: 3739 2e31 342c 2d33 3837 2e31 3620 3930 79.14,-387.16 90\n+0000cdf0: 392e 382c 2d33 3734 2e31 3920 3933 332e 9.8,-374.19 933.\n+0000ce00: 3536 2c2d 3335 372e 3232 2039 3535 2e33 56,-357.22 955.3\n+0000ce10: 332c 2d33 3431 2e36 3820 3937 352e 362c 3,-341.68 975.6,\n+0000ce20: 2d33 3138 2e35 3220 3938 382e 3637 2c2d -318.52 988.67,-\n+0000ce30: 3330 3222 2f3e 0a3c 706f 6c79 676f 6e20 302\"/>.<polygon \n+0000ce40: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+0000ce50: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+0000ce60: 706f 696e 7473 3d22 3939 312e 3438 2c2d points=\"991.48,-\n+0000ce70: 3330 342e 3039 2039 3934 2e38 322c 2d32 304.09 994.82,-2\n+0000ce80: 3934 2e30 3320 3938 352e 3933 2c2d 3239 94.03 985.93,-29\n+0000ce90: 392e 3831 2039 3931 2e34 382c 2d33 3034 9.81 991.48,-304\n+0000cea0: 2e30 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d .09\"/>.</g>.<!--\n+0000ceb0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0000cec0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+0000ced0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+0000cee0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0000cef0: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n+0000cf00: 6467 6536 3622 2063 6c61 7373 3d22 6564 dge66\" class=\"ed\n+0000cf10: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000cf20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000cf30: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000cf40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000cf50: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+0000cf60: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000cf70: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000cf80: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0000cf90: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+0000cfa0: 2064 3d22 4d38 3336 2e33 2c2d 3339 332e d=\"M836.3,-393.\n+0000cfb0: 3431 4338 3636 2e38 2c2d 3336 312e 3632 41C866.8,-361.62\n+0000cfc0: 2039 3438 2e36 382c 2d32 3736 2e32 3520 948.68,-276.25 \n+0000cfd0: 3938 352e 3336 2c2d 3233 382e 3032 222f 985.36,-238.02\"/\n+0000cfe0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+0000cff0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0000d000: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+0000d010: 733d 2239 3838 2e30 372c 2d32 3430 2e32 s=\"988.07,-240.2\n+0000d020: 3520 3939 322e 3436 2c2d 3233 302e 3631 5 992.46,-230.61\n+0000d030: 2039 3833 2e30 322c 2d32 3335 2e34 3120 983.02,-235.41 \n+0000d040: 3938 382e 3037 2c2d 3234 302e 3235 222f 988.07,-240.25\"/\n+0000d050: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000d060: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000d070: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000d080: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000d090: 5f67 726f 6d61 6373 5f67 6d78 6c69 6220 _gromacs_gmxlib \n+0000d0a0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6536 -->.<g id=\"edge6\n+0000d0b0: 3122 2063 6c61 7373 3d22 6564 6765 223e 1\" class=\"edge\">\n+0000d0c0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000d0d0: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+0000d0e0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+0000d0f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000d100: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+0000d110: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000d120: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0000d130: 6662 6662 6622 2064 3d22 4d38 3332 2e32 fbfbf\" d=\"M832.2\n+0000d140: 362c 2d34 3230 2e30 3543 3836 372e 3338 6,-420.05C867.38\n+0000d150: 2c2d 3437 362e 3438 2031 3031 312e 3733 ,-476.48 1011.73\n+0000d160: 2c2d 3730 372e 3435 2031 3033 382e 3536 ,-707.45 1038.56\n+0000d170: 2c2d 3733 342e 3434 2031 3035 312e 3637 ,-734.44 1051.67\n+0000d180: 2c2d 3734 372e 3633 2031 3036 382e 392c ,-747.63 1068.9,\n+0000d190: 2d37 3539 2e32 3620 3130 3833 2e33 332c -759.26 1083.33,\n+0000d1a0: 2d37 3637 2e38 3222 2f3e 0a3c 706f 6c79 -767.82\"/>.<poly\n+0000d1b0: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+0000d1c0: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+0000d1d0: 6266 2220 706f 696e 7473 3d22 3130 3831 bf\" points=\"1081\n+0000d1e0: 2e39 322c 2d37 3731 2e30 3520 3130 3932 .92,-771.05 1092\n+0000d1f0: 2e33 332c 2d37 3732 2e39 3920 3130 3835 .33,-772.99 1085\n+0000d200: 2e34 2c2d 3736 342e 3938 2031 3038 312e .4,-764.98 1081.\n+0000d210: 3932 2c2d 3737 312e 3035 222f 3e0a 3c2f 92,-771.05\"/>.</\n+0000d220: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000d230: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+0000d240: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+0000d250: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000d260: 6d61 6373 5f66 696c 6569 6f20 2d2d 3e0a macs_fileio -->.\n+0000d270: 3c67 2069 643d 2265 6467 6535 3722 2063 <g id=\"edge57\" c\n+0000d280: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0000d290: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0000d2a0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+0000d2b0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+0000d2c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000d2d0: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+0000d2e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+0000d420: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000d430: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000d440: 6974 7920 2d2d 3e0a 3c67 2069 643d 226e ity -->..modu\n+0000d470: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000d480: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility</tit\n+0000d490: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+0000d4a0: 6533 3922 3e3c 6120 786c 696e 6b3a 6872 e39\"><a xlink:hr\n+0000d4b0: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+0000d4c0: 655f 5f6d 6472 756e 7574 696c 6974 792e e__mdrunutility.\n+0000d4d0: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+0000d4e0: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+0000d4f0: 3d22 6d64 7275 6e75 7469 6c69 7479 223e =\"mdrunutility\">\n+0000d500: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 .<ellipse fill=\"\n+0000d510: 2365 3563 6366 6622 2073 7472 6f6b 653d #e5ccff\" stroke=\n+0000d520: 2262 6c61 636b 2220 6378 3d22 3136 3730 \"black\" cx=\"1670\n+0000d530: 2e35 3622 2063 793d 222d 3533 322e 3422 .56\" cy=\"-532.4\"\n+0000d540: 2072 783d 2234 372e 3235 2220 7279 3d22 rx=\"47.25\" ry=\"\n+0000d550: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+0000d560: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+0000d570: 6c65 2220 783d 2231 3637 302e 3536 2220 le\" x=\"1670.56\" \n+0000d580: 793d 222d 3532 392e 3922 2066 6f6e 742d y=\"-529.9\" font-\n+0000d590: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+0000d5a0: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+0000d5b0: 3030 223e 6d64 7275 6e75 7469 6c69 7479 00\">mdrunutility\n+0000d5c0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 </text>.</a>.</g\n+0000d5d0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000d5e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000d5f0: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000d600: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000d610: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+0000d620: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->.<g id=\n+0000d630: 2265 6467 6536 3222 2063 6c61 7373 3d22 \"edge62\" class=\"\n+0000d640: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0000d650: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000d660: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+0000d670: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000d680: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0000d690: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n+0000d6a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n+0000d890: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000d8a0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+0000d8b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000d8c0: 635f 6772 6f6d 6163 735f 7261 6e64 6f6d c_gromacs_random\n+0000d8d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+0000da40: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000da50: 7263 5f67 726f 6d61 6373 5f65 6e65 7267 rc_gromacs_energ\n+0000da60: 7961 6e61 6c79 7369 733c 2f74 6974 6c65 yanalysis</title\n+0000da70: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n+0000da80: 3422 3e3c 6120 786c 696e 6b3a 6872 6566 4\"><a xlink:href\n+0000da90: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+0000daa0: 5f65 6e65 7267 7961 6e61 6c79 7369 732e _energyanalysis.\n+0000dab0: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+0000dac0: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+0000dad0: 3d22 656e 6572 6779 616e 616c 7973 6973 =\"energyanalysis\n+0000dae0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+0000daf0: 3d22 2366 6663 6363 6322 2073 7472 6f6b =\"#ffcccc\" strok\n+0000db00: 653d 2262 6c61 636b 2220 6378 3d22 3136 e=\"black\" cx=\"16\n+0000db10: 3330 2e35 3622 2063 793d 222d 3738 332e 30.56\" cy=\"-783.\n+0000db20: 3838 2220 7278 3d22 3536 2e36 3422 2072 88\" rx=\"56.64\" r\n+0000db30: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+0000db40: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+0000db50: 6964 646c 6522 2078 3d22 3136 3330 2e35 iddle\" x=\"1630.5\n+0000db60: 3622 2079 3d22 2d37 3831 2e33 3822 2066 6\" y=\"-781.38\" f\n+0000db70: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000db80: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+0000db90: 2231 302e 3030 223e 656e 6572 6779 616e \"10.00\">energyan\n+0000dba0: 616c 7973 6973 3c2f 7465 7874 3e0a 3c2f alysis</text>.</\n+0000dbb0: 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d a>.</g>.</g>.<!-\n+0000dbc0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000dbd0: 6d61 6373 5f65 6e65 7267 7961 6e61 6c79 macs_energyanaly\n+0000dbe0: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+0000dbf0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0000dc00: 6d78 616e 6120 2d2d 3e0a 3c67 2069 643d mxana -->.<g id=\n+0000dc10: 2265 6467 6537 3422 2063 6c61 7373 3d22 \"edge74\" class=\"\n+0000dc20: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0000dc30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000dc40: 5f65 6e65 7267 7961 6e61 6c79 7369 7326 _energyanalysis&\n+0000dc50: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000dc60: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+0000dc70: 613c 2f74 6974 6c65 3e0a 3c70 6174 6820 a......module_\n+0000ddf0: 7372 635f 6772 6f6d 6163 735f 656e 6572 src_gromacs_ener\n+0000de00: 6779 616e 616c 7973 6973 2623 3435 3b26 gyanalysis-&\n+0000de10: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000de20: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0000de30: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......m\n+0000dfa0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000dfb0: 735f 656e 6572 6779 616e 616c 7973 6973 s_energyanalysis\n+0000dfc0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000dfd0: 7372 635f 6772 6f6d 6163 735f 7374 6174 src_gromacs_stat\n+0000dfe0: 6973 7469 6373 3c2f 7469 746c 653e 0a3c istics.<\n+0000dff0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000e000: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000e010: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000e020: 6179 3d22 352c 3222 2064 3d22 4d31 3635 ay=\"5,2\" d=\"M165\n+0000e030: 312e 3531 2c2d 3737 312e 3238 4331 3636 1.51,-771.28C166\n+0000e040: 382e 3736 2c2d 3736 312e 3734 2031 3639 8.76,-761.74 169\n+0000e050: 332e 3337 2c2d 3734 382e 3132 2031 3731 3.37,-748.12 171\n+0000e060: 322e 3336 2c2d 3733 372e 3631 222f 3e0a 2.36,-737.61\"/>.\n+0000e070: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module\n+0000e160: 5f73 7263 5f67 726f 6d61 6373 5f65 6e65 _src_gromacs_ene\n+0000e170: 7267 7961 6e61 6c79 7369 7326 2334 353b rgyanalysis-\n+0000e180: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000e190: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio</t\n+0000e1a0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000e1b0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000e1c0: 2362 6662 6662 6622 2064 3d22 4d31 3630 #bfbfbf\" d=\"M160\n+0000e1d0: 392e 3432 2c2d 3737 312e 3136 4331 3538 9.42,-771.16C158\n+0000e1e0: 342e 3936 2c2d 3735 362e 3134 2031 3535 4.96,-756.14 155\n+0000e1f0: 302e 3336 2c2d 3732 392e 3434 2031 3536 0.36,-729.44 156\n+0000e200: 392e 3536 2c2d 3730 372e 3537 2031 3631 9.56,-707.57 161\n+0000e210: 302e 3337 2c2d 3636 312e 3039 2031 3738 0.37,-661.09 178\n+0000e220: 352e 3335 2c2d 3638 352e 3734 2031 3834 5.35,-685.74 184\n+0000e230: 352e 3536 2c2d 3637 312e 3537 2031 3834 5.56,-671.57 184\n+0000e240: 372e 3439 2c2d 3637 312e 3132 2031 3834 7.49,-671.12 184\n+0000e250: 392e 3436 2c2d 3637 302e 3620 3138 3531 9.46,-670.6 1851\n+0000e260: 2e34 342c 2d36 3730 2e30 3422 2f3e 0a3c .44,-670.04\"/>.<\n+0000e270: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0000e280: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0000e290: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0000e2a0: 3138 3532 2e37 322c 2d36 3733 2e33 2031 1852.72,-673.3 1\n+0000e2b0: 3836 312e 3231 2c2d 3636 362e 3937 2031 861.21,-666.97 1\n+0000e2c0: 3835 302e 3632 2c2d 3636 362e 3632 2031 850.62,-666.62 1\n+0000e2d0: 3835 322e 3732 2c2d 3637 332e 3322 2f3e 852.72,-673.3\"/>\n+0000e2e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000e2f0: 655f 7372 635f 6772 6f6d 6163 735f 616e e_src_gromacs_an\n+0000e300: 616c 7973 6973 6461 7461 2623 3435 3b26 alysisdata-&\n+0000e310: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000e320: 6f6d 6163 735f 6669 6c65 696f 202d 2d3e omacs_fileio -->\n+0000e330: 0a3c 6720 6964 3d22 6564 6765 3735 2220 .<g id=\"edge75\" \n+0000e340: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000e350: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000e360: 6772 6f6d 6163 735f 616e 616c 7973 6973 gromacs_analysis\n+0000e370: 6461 7461 2623 3435 3b26 6774 3b6d 6f64 data->mod\n+0000e380: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000e390: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+0000e3a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000e3b0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0000e3c0: 2220 643d 224d 3138 3731 2e32 352c 2d37 \" d=\"M1871.25,-7\n+0000e3d0: 3037 2e33 3943 3138 3732 2e38 342c 2d36 07.39C1872.84,-6\n+0000e3e0: 3939 2e39 3720 3138 3734 2e38 392c 2d36 99.97 1874.89,-6\n+0000e3f0: 3930 2e33 3520 3138 3736 2e37 352c 2d36 90.35 1876.75,-6\n+0000e400: 3831 2e36 3622 2f3e 0a3c 706f 6c79 676f 81.66\"/>...\n+0000e480: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n+0000e4d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000e4e0: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000e4f0: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...tas\n+0000e620: 6b61 7373 6967 6e6d 656e 743c 2f74 6578 kassignment....\n+0000e690: 0a3c 6720 6964 3d22 6564 6765 3737 2220 ..module_src_\n+0000e6c0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+0000e6d0: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n+0000e6e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000e6f0: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware......mod\n+0000e880: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000e890: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n+0000e8a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000e8b0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+0000e8c0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module\n+0000ea80: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n+0000ea90: 656e 7469 616c 6479 6e61 6d69 6373 3c2f entialdynamics</\n+0000eaa0: 7469 746c 653e 0a3c 656c 6c69 7073 6520 title>.<ellipse \n+0000eab0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+0000eac0: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n+0000ead0: 3d22 3130 3530 2e35 3622 2063 793d 222d =\"1050.56\" cy=\"-\n+0000eae0: 3135 352e 3138 2220 7278 3d22 3639 2e30 155.18\" rx=\"69.0\n+0000eaf0: 3922 2072 793d 2231 332e 3337 222f 3e0a 9\" ry=\"13.37\"/>.\n+0000eb00: 3c74 6578 7420 7465 7874 2d61 6e63 686f <text text-ancho\n+0000eb10: 723d 226d 6964 646c 6522 2078 3d22 3130 r=\"middle\" x=\"10\n+0000eb20: 3530 2e35 3622 2079 3d22 2d31 3532 2e36 50.56\" y=\"-152.6\n+0000eb30: 3822 2066 6f6e 742d 6661 6d69 6c79 3d22 8\" font-family=\"\n+0000eb40: 4672 6565 5361 6e73 2220 666f 6e74 2d73 FreeSans\" font-s\n+0000eb50: 697a 653d 2231 302e 3030 223e 6573 7365 ize=\"10.00\">esse\n+0000eb60: 6e74 6961 6c64 796e 616d 6963 733c 2f74 ntialdynamics</t\n+0000eb70: 6578 743e 0a3c 2f67 3e0a 3c21 2d2d 206d ext>.</g>.<!-- m\n+0000eb80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000eb90: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000eba0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000ebb0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+0000ebc0: 6e74 6961 6c64 796e 616d 6963 7320 2d2d ntialdynamics --\n+0000ebd0: 3e0a 3c67 2069 643d 2265 6467 6538 3422 >.<g id=\"edge84\"\n+0000ebe0: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0000ebf0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000ec00: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n+0000ec10: 6967 6e6d 656e 7426 2334 353b 2667 743b ignment->\n+0000ec20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ec30: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n+0000ec40: 6d69 6373 3c2f 7469 746c 653e 0a3c 7061 mics....<\n+0000ed70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000ed80: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000ed90: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000eda0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000edb0: 5f6c 6973 7465 645f 666f 7263 6573 202d _listed_forces -\n+0000edc0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3738 ->..\n+0000ede0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0000edf0: 635f 6772 6f6d 6163 735f 7461 736b 6173 c_gromacs_taskas\n+0000ee00: 7369 676e 6d65 6e74 2623 3435 3b26 6774 signment->\n+0000ee10: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000ee20: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+0000ee30: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s..<\n+0000ef10: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000ef20: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0000ef30: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0000ef40: 3636 302e 3331 2c2d 3137 382e 3536 2036 660.31,-178.56 6\n+0000ef50: 3633 2e33 2c2d 3136 382e 3420 3635 342e 63.3,-168.4 654.\n+0000ef60: 3632 2c2d 3137 342e 3438 2036 3630 2e33 62,-174.48 660.3\n+0000ef70: 312c 2d31 3738 2e35 3622 2f3e 0a3c 2f67 1,-178.56\"/>....module_src_gro\n+0000f000: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n+0000f010: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n+0000f020: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+0000f030: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald...\n+0000f170: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n+0000f1c0: 0a3c 6720 6964 3d22 6564 6765 3835 2220 ..module_src_\n+0000f1f0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+0000f200: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n+0000f210: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000f220: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils......mo\n+0000f450: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f460: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n+0000f470: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000f480: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000f490: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c......module\n+0000f600: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+0000f610: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n+0000f620: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000f630: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib</ti\n+0000f640: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000f650: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0000f660: 6266 6266 6266 2220 643d 224d 3733 392e bfbfbf\" d=\"M739.\n+0000f670: 3331 2c2d 3333 322e 3037 4337 3634 2e38 31,-332.07C764.8\n+0000f680: 382c 2d33 3232 2e38 3820 3830 322e 3036 8,-322.88 802.06\n+0000f690: 2c2d 3330 382e 3835 2038 3333 2e35 362c ,-308.85 833.56,\n+0000f6a0: 2d32 3934 2e33 3520 3835 362e 3438 2c2d -294.35 856.48,-\n+0000f6b0: 3238 332e 3820 3836 302e 3732 2c2d 3237 283.8 860.72,-27\n+0000f6c0: 382e 3139 2038 3833 2e35 362c 2d32 3637 8.19 883.56,-267\n+0000f6d0: 2e34 3820 3931 332e 3234 2c2d 3235 332e .48 913.24,-253.\n+0000f6e0: 3537 2039 3438 2e30 372c 2d32 3339 2e37 57 948.07,-239.7\n+0000f6f0: 3820 3937 322e 3533 2c2d 3233 302e 3522 8 972.53,-230.5\"\n+0000f700: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000f710: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+0000f720: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+0000f730: 7473 3d22 3937 332e 3839 2c2d 3233 332e ts=\"973.89,-233.\n+0000f740: 3732 2039 3832 2e30 312c 2d32 3236 2e39 72 982.01,-226.9\n+0000f750: 3320 3937 312e 3432 2c2d 3232 372e 3137 3 971.42,-227.17\n+0000f760: 2039 3733 2e38 392c 2d32 3333 2e37 3222 973.89,-233.72\"\n+0000f770: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0000f780: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000f790: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n+0000f7a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000f7b0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+0000f7c0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+0000f7d0: 3832 2220 636c 6173 733d 2265 6467 6522 82\" class=\"edge\"\n+0000f7e0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0000f7f0: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n+0000f800: 6173 7369 676e 6d65 6e74 2623 3435 3b26 assignment-&\n+0000f810: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000f820: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n+0000f830: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000f840: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0000f850: 6266 6266 6266 2220 643d 224d 3730 342e bfbfbf\" d=\"M704.\n+0000f860: 3736 2c2d 3335 372e 3435 4337 3030 2e38 76,-357.45C700.8\n+0000f870: 332c 2d33 3732 2e37 3520 3639 362e 3232 3,-372.75 696.22\n+0000f880: 2c2d 3339 392e 3036 2037 3033 2e35 362c ,-399.06 703.56,\n+0000f890: 2d34 3230 2e30 3920 3734 382e 3631 2c2d -420.09 748.61,-\n+0000f8a0: 3534 392e 3131 2038 3232 2e39 2c2d 3534 549.11 822.9,-54\n+0000f8b0: 322e 3434 2039 3133 2e35 362c 2d36 3434 2.44 913.56,-644\n+0000f8c0: 2e37 2039 3435 2e38 392c 2d36 3831 2e31 .7 945.89,-681.1\n+0000f8d0: 3620 3933 372e 3831 2c2d 3730 342e 3839 6 937.81,-704.89\n+0000f8e0: 2039 3736 2e35 362c 2d37 3334 2e34 3420 976.56,-734.44 \n+0000f8f0: 3130 3035 2e30 342c 2d37 3536 2e31 3620 1005.04,-756.16 \n+0000f900: 3130 3434 2e31 332c 2d37 3638 2e37 3620 1044.13,-768.76 \n+0000f910: 3130 3732 2e39 322c 2d37 3735 2e36 3422 1072.92,-775.64\"\n+0000f920: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000f930: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+0000f940: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+0000f950: 7473 3d22 3130 3732 2e35 2c2d 3737 392e ts=\"1072.5,-779.\n+0000f960: 3133 2031 3038 332e 3033 2c2d 3737 372e 13 1083.03,-777.\n+0000f970: 3932 2031 3037 342e 3034 2c2d 3737 322e 92 1074.04,-772.\n+0000f980: 3320 3130 3732 2e35 2c2d 3737 392e 3133 3 1072.5,-779.13\n+0000f990: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+0000f9a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f9b0: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n+0000f9c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000f9d0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0000f9e0: 7574 696c 6974 7920 2d2d 3e0a 3c67 2069 utility -->.<g i\n+0000f9f0: 643d 2265 6467 6538 3322 2063 6c61 7373 d=\"edge83\" class\n+0000fa00: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0000fa10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000fa20: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n+0000fa30: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n+0000fa40: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+0000fa50: 756e 7574 696c 6974 793c 2f74 6974 6c65 unutility</title\n+0000fa60: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000fa70: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+0000fa80: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+0000fa90: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+0000faa0: 3736 372e 3331 2c2d 3334 372e 3436 4339 767.31,-347.46C9\n+0000fab0: 3333 2e30 322c 2d33 3535 2e31 3620 3133 33.02,-355.16 13\n+0000fac0: 3936 2e34 372c 2d33 3737 2e38 3120 3134 96.47,-377.81 14\n+0000fad0: 3633 2e35 362c 2d33 3933 2e32 3220 3135 63.56,-393.22 15\n+0000fae0: 3335 2e36 312c 2d34 3039 2e37 3720 3135 35.61,-409.77 15\n+0000faf0: 3539 2e37 332c 2d34 3130 2e30 3320 3136 59.73,-410.03 16\n+0000fb00: 3137 2e35 362c 2d34 3536 2e30 3920 3136 17.56,-456.09 16\n+0000fb10: 3335 2e38 352c 2d34 3730 2e36 3620 3136 35.85,-470.66 16\n+0000fb20: 3530 2e35 352c 2d34 3933 2e31 3720 3136 50.55,-493.17 16\n+0000fb30: 3539 2e37 382c 2d35 3039 2e37 3922 2f3e 59.78,-509.79\"/>\n+0000fb40: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+0000fb50: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+0000fb60: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+0000fb70: 3d22 3136 3536 2e37 382c 2d35 3131 2e36 =\"1656.78,-511.6\n+0000fb80: 2031 3636 342e 3537 2c2d 3531 382e 3738 1664.57,-518.78\n+0000fb90: 2031 3636 322e 3936 2c2d 3530 382e 3331 1662.96,-508.31\n+0000fba0: 2031 3635 362e 3738 2c2d 3531 312e 3622 1656.78,-511.6\"\n+0000fbb0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0000fbc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000fbd0: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+0000fbe0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0000fbf0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0000fc00: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n+0000fc10: 6964 3d22 6564 6765 3836 2220 636c 6173 id=\"edge86\" clas\n+0000fc20: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0000fc30: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000fc40: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+0000fc50: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n+0000fc60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000fc70: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+0000fc80: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000fc90: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n+0000fca0: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n+0000fcb0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000fcc0: 4d31 3131 362e 3938 2c2d 3135 392e 3032 M1116.98,-159.02\n+0000fcd0: 4331 3234 342e 3437 2c2d 3136 3520 3135 C1244.47,-165 15\n+0000fce0: 3133 2e39 372c 2d31 3830 2e33 3720 3135 13.97,-180.37 15\n+0000fcf0: 3438 2e35 362c 2d32 3034 2e36 3120 3136 48.56,-204.61 16\n+0000fd00: 3139 2e35 382c 2d32 3534 2e33 3820 3135 19.58,-254.38 15\n+0000fd10: 3931 2e37 332c 2d33 3036 2e37 3720 3135 91.73,-306.77 15\n+0000fd20: 3938 2e35 362c 2d33 3933 2e32 3220 3136 98.56,-393.22 16\n+0000fd30: 3036 2e31 392c 2d34 3839 2e37 3420 3135 06.19,-489.74 15\n+0000fd40: 3335 2e39 342c 2d35 3136 2e38 3520 3135 35.94,-516.85 15\n+0000fd50: 3636 2e35 362c 2d36 3038 2e37 2031 3537 66.56,-608.7 157\n+0000fd60: 322e 3838 2c2d 3632 372e 3637 2031 3538 2.88,-627.67 158\n+0000fd70: 332e 312c 2d36 3237 2e36 3520 3135 3933 3.1,-627.65 1593\n+0000fd80: 2e35 362c 2d36 3434 2e37 2031 3630 342e .56,-644.7 1604.\n+0000fd90: 3234 2c2d 3636 322e 3132 2031 3631 342e 24,-662.12 1614.\n+0000fda0: 3333 2c2d 3638 332e 3036 2031 3632 312e 33,-683.06 1621.\n+0000fdb0: 3236 2c2d 3639 382e 3433 222f 3e0a 3c70 26,-698.43\"/>.<p\n+0000fdc0: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n+0000fdd0: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n+0000fde0: 6b22 2070 6f69 6e74 733d 2231 3631 382e k\" points=\"1618.\n+0000fdf0: 3039 2c2d 3639 392e 3931 2031 3632 352e 09,-699.91 1625.\n+0000fe00: 3334 2c2d 3730 372e 3634 2031 3632 342e 34,-707.64 1624.\n+0000fe10: 3439 2c2d 3639 372e 3037 2031 3631 382e 49,-697.07 1618.\n+0000fe20: 3039 2c2d 3639 392e 3931 222f 3e0a 3c2f 09,-699.91\"/>.</\n+0000fe30: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000fe40: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+0000fe50: 7469 616c 6479 6e61 6d69 6373 2623 3435 tialdynamics-\n+0000fe60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000fe70: 6772 6f6d 6163 735f 6d64 7479 7065 7320 gromacs_mdtypes \n+0000fe80: 2d2d 3e0a 3c67 2069 643d 2265 6467 6539 -->.<g id=\"edge9\n+0000fe90: 3222 2063 6c61 7373 3d22 6564 6765 223e 2\" class=\"edge\">\n+0000fea0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000feb0: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+0000fec0: 7469 616c 6479 6e61 6d69 6373 2623 3435 tialdynamics-\n+0000fed0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000fee0: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+0000fef0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000ff00: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000ff10: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+0000ff20: 3031 302e 3033 2c2d 3136 362e 3243 3838 010.03,-166.2C88\n+0000ff30: 372e 3339 2c2d 3139 372e 3733 2035 3238 7.39,-197.73 528\n+0000ff40: 2e35 362c 2d32 3939 2e30 3620 3532 382e .56,-299.06 528.\n+0000ff50: 3536 2c2d 3430 352e 3636 2035 3238 2e35 56,-405.66 528.5\n+0000ff60: 362c 2d34 3730 2e35 3320 3532 382e 3536 6,-470.53 528.56\n+0000ff70: 2c2d 3437 302e 3533 2035 3238 2e35 362c ,-470.53 528.56,\n+0000ff80: 2d34 3730 2e35 3320 3532 382e 3536 2c2d -470.53 528.56,-\n+0000ff90: 3635 332e 3233 2035 3034 2e36 372c 2d37 653.23 504.67,-7\n+0000ffa0: 3633 2e32 3820 3635 392e 3536 2c2d 3836 63.28 659.56,-86\n+0000ffb0: 302e 3138 2037 3134 2e36 392c 2d38 3934 0.18 714.69,-894\n+0000ffc0: 2e36 3720 3739 302e 3436 2c2d 3930 342e .67 790.46,-904.\n+0000ffd0: 3935 2038 3339 2e32 322c 2d39 3037 2e38 95 839.22,-907.8\n+0000ffe0: 3222 2f3e 0a3c 706f 6c79 676f 6e20 6669 2\"/>.<polygon fi\n+0000fff0: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+00010000: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n+00010010: 696e 7473 3d22 3833 392e 3334 2c2d 3931 ints=\"839.34,-91\n+00010020: 312e 3333 2038 3439 2e35 2c2d 3930 382e 1.33 849.5,-908.\n+00010030: 3333 2038 3339 2e36 392c 2d39 3034 2e33 33 839.69,-904.3\n+00010040: 3420 3833 392e 3334 2c2d 3931 312e 3333 4 839.34,-911.33\n+00010050: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00010060: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010070: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+00010080: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n+00010090: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+000100a0: 6d64 6563 202d 2d3e 0a3c 6720 6964 3d22 mdec -->.<g id=\"\n+000100b0: 6564 6765 3837 2220 636c 6173 733d 2265 edge87\" class=\"e\n+000100c0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000100d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000100e0: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+000100f0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00010100: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+00010110: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec..\n+00010240: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+000102c0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+000102d0: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n+000102e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000102f0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+00010300: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00010310: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00010320: 2223 6266 6266 6266 2220 643d 224d 3130 \"#bfbfbf\" d=\"M10\n+00010330: 3436 2e35 2c2d 3136 382e 3634 4331 3034 46.5,-168.64C104\n+00010340: 312e 3134 2c2d 3137 372e 3237 2031 3033 1.14,-177.27 103\n+00010350: 322e 3339 2c2d 3138 382e 3839 2031 3032 2.39,-188.89 102\n+00010360: 342e 3038 2c2d 3139 382e 3538 222f 3e0a 4.08,-198.58\"/>.\n+00010370: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00010380: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+00010390: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+000103a0: 2231 3032 312e 3335 2c2d 3139 362e 3338 \"1021.35,-196.38\n+000103b0: 2031 3031 372e 3238 2c2d 3230 362e 3136 1017.28,-206.16\n+000103c0: 2031 3032 362e 3536 2c2d 3230 312e 3036 1026.56,-201.06\n+000103d0: 2031 3032 312e 3335 2c2d 3139 362e 3338 1021.35,-196.38\n+000103e0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+000103f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010400: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+00010410: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n+00010420: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00010430: 786c 6962 202d 2d3e 0a3c 6720 6964 3d22 xlib -->.<g id=\"\n+00010440: 6564 6765 3839 2220 636c 6173 733d 2265 edge89\" class=\"e\n+00010450: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00010460: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010470: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+00010480: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00010490: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+000104a0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......module_src_grom\n+000106d0: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+000106e0: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n+000106f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010700: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+00010710: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+00010880: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00010890: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+000108a0: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n+000108b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000108c0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+000108d0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->..module_\n+00010900: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+00010910: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n+00010920: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00010930: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+00010940: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility...\n+00010ad0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n+00010b20: 7372 635f 6772 6f6d 6163 735f 696d 643c src_gromacs_imd<\n+00010b30: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+00010b40: 5f6e 6f64 6531 3922 3e3c 6120 786c 696e _node19\"><a xlin\n+00010b50: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n+00010b60: 6f64 756c 655f 5f69 6d64 2e78 6874 6d6c odule__imd.xhtml\n+00010b70: 2220 7461 7267 6574 3d22 5f74 6f70 2220 \" target=\"_top\" \n+00010b80: 786c 696e 6b3a 7469 746c 653d 2269 6d64 xlink:title=\"imd\n+00010b90: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+00010ba0: 3d22 2365 3563 6366 6622 2073 7472 6f6b =\"#e5ccff\" strok\n+00010bb0: 653d 2262 6c61 636b 2220 6378 3d22 3136 e=\"black\" cx=\"16\n+00010bc0: 3333 2e35 3622 2063 793d 222d 3135 352e 33.56\" cy=\"-155.\n+00010bd0: 3138 2220 7278 3d22 3237 2220 7279 3d22 18\" rx=\"27\" ry=\"\n+00010be0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+00010bf0: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+00010c00: 6c65 2220 783d 2231 3633 332e 3536 2220 le\" x=\"1633.56\" \n+00010c10: 793d 222d 3135 322e 3638 2220 666f 6e74 y=\"-152.68\" font\n+00010c20: 2d66 616d 696c 793d 2246 7265 6553 616e -family=\"FreeSan\n+00010c30: 7322 2066 6f6e 742d 7369 7a65 3d22 3130 s\" font-size=\"10\n+00010c40: 2e30 3022 3e69 6d64 3c2f 7465 7874 3e0a .00\">imd</text>.\n+00010c50: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c </a>.</g>.</g>.<\n+00010c60: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00010c70: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+00010c80: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00010c90: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+00010ca0: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n+00010cb0: 6539 3322 2063 6c61 7373 3d22 6564 6765 e93\" class=\"edge\n+00010cc0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00010cd0: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+00010ce0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00010cf0: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n+00010d00: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n+00010d10: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+00010e60: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n+00011110: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n+00011120: 6426 2334 353b 2667 743b 6d6f 6475 6c65 d->module\n+00011130: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+00011140: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec...<\n+00011240: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n+000112b0: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n+000112c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000112d0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+000112e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n+00011440: 6163 735f 696d 6426 2334 353b 2667 743b acs_imd->\n+00011450: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00011460: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib.....\n+00011670: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00011680: 7263 5f67 726f 6d61 6373 5f69 6d64 2623 rc_gromacs_imd&#\n+00011690: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000116a0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+000116b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+000117b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n+00011870: 3c67 2069 643d 2265 6467 6539 3822 2063 .module_src_g\n+000118a0: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+000118b0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000118c0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+000118d0: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty...\n+00011a60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+00011ad0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00011ae0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00011af0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+00011b00: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm...\n+00011c80: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n+00011cf0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00011d00: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00011d10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011d20: 5f72 6573 7472 6169 6e74 3c2f 7469 746c _restraint</titl\n+00011d30: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011d40: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00011d50: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00011d60: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00011d70: 4d39 3935 2e31 372c 2d34 3537 2e33 3643 M995.17,-457.36C\n+00011d80: 3938 342e 362c 2d34 3438 2e35 3520 3936 984.6,-448.55 96\n+00011d90: 392e 3634 2c2d 3433 362e 3038 2039 3537 9.64,-436.08 957\n+00011da0: 2e33 352c 2d34 3235 2e38 3322 2f3e 0a3c .35,-425.83\"/>.<\n+00011db0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00011dc0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00011dd0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00011de0: 3935 392e 3238 2c2d 3432 322e 3838 2039 959.28,-422.88 9\n+00011df0: 3439 2e33 362c 2d34 3139 2e31 3620 3935 49.36,-419.16 95\n+00011e00: 342e 382c 2d34 3238 2e32 3520 3935 392e 4.8,-428.25 959.\n+00011e10: 3238 2c2d 3432 322e 3838 222f 3e0a 3c2f 28,-422.88\"/>.</\n+00011e20: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00011e30: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00011e40: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00011e50: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n+00011e60: 7761 7265 202d 2d3e 0a3c 6720 6964 3d22 ware -->.<g id=\"\n+00011e70: 6564 6765 3131 3322 2063 6c61 7373 3d22 edge113\" class=\"\n+00011e80: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00011e90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011ea0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00011eb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00011ec0: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware</titl\n+00011ed0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011ee0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00011ef0: 6266 6266 2220 643d 224d 3937 372e 392c bfbf\" d=\"M977.9,\n+00011f00: 2d34 3636 2e39 3343 3930 342e 3037 2c2d -466.93C904.07,-\n+00011f10: 3436 322e 3637 2037 3138 2e35 332c 2d34 462.67 718.53,-4\n+00011f20: 3439 2e32 3920 3636 342e 3536 2c2d 3432 49.29 664.56,-42\n+00011f30: 302e 3039 2035 3338 2e37 322c 2d33 3532 0.09 538.72,-352\n+00011f40: 2035 3133 2e37 342c 2d33 3032 2e36 3120 513.74,-302.61 \n+00011f50: 3436 332e 3536 2c2d 3136 382e 3631 2034 463.56,-168.61 4\n+00011f60: 3537 2e31 362c 2d31 3531 2e35 3320 3435 57.16,-151.53 45\n+00011f70: 332e 3332 2c2d 3133 312e 3220 3435 312e 3.32,-131.2 451.\n+00011f80: 3133 2c2d 3131 352e 3937 222f 3e0a 3c70 13,-115.97\"/>.<p\n+00011f90: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00011fa0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+00011fb0: 6662 6662 6622 2070 6f69 6e74 733d 2234 fbfbf\" points=\"4\n+00011fc0: 3534 2e35 382c 2d31 3135 2e33 3720 3434 54.58,-115.37 44\n+00011fd0: 392e 3831 2c2d 3130 352e 3931 2034 3437 9.81,-105.91 447\n+00011fe0: 2e36 342c 2d31 3136 2e32 3820 3435 342e .64,-116.28 454.\n+00011ff0: 3538 2c2d 3131 352e 3337 222f 3e0a 3c2f 58,-115.37\"/>.</\n+00012000: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00012010: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00012020: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00012030: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n+00012040: 616e 646c 696e 6520 2d2d 3e0a 3c67 2069 andline -->.<g i\n+00012050: 643d 2265 6467 6531 3030 2220 636c 6173 d=\"edge100\" clas\n+00012060: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00012070: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00012080: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+00012090: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000120a0: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+000120b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+00012250: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+000122c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000122d0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000122e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000122f0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+00012300: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00012310: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00012320: 2220 643d 224d 3938 352e 3736 2c2d 3437 \" d=\"M985.76,-47\n+00012330: 382e 3736 4339 3335 2e31 362c 2d34 3938 8.76C935.16,-498\n+00012340: 2e34 3120 3831 332e 3938 2c2d 3535 332e .41 813.98,-553.\n+00012350: 3331 2037 3633 2e35 362c 2d36 3434 2e37 31 763.56,-644.7\n+00012360: 2037 3136 2e38 322c 2d37 3239 2e34 3220 716.82,-729.42 \n+00012370: 3732 342e 3031 2c2d 3739 332e 3937 2037 724.01,-793.97 7\n+00012380: 3934 2e35 362c 2d38 3630 2e31 3820 3831 94.56,-860.18 81\n+00012390: 312e 3036 2c2d 3837 352e 3637 2038 3333 1.06,-875.67 833\n+000123a0: 2e34 372c 2d38 3837 2e35 3420 3835 322e .47,-887.54 852.\n+000123b0: 3136 2c2d 3839 352e 3635 222f 3e0a 3c70 16,-895.65\"/>.<p\n+000123c0: 6f6c 7967 6f6e 2066 696c 6c3d 2272 6564 olygon fill=\"red\n+000123d0: 2220 7374 726f 6b65 3d22 7265 6422 2070 \" stroke=\"red\" p\n+000123e0: 6f69 6e74 733d 2238 3530 2e39 362c 2d38 oints=\"850.96,-8\n+000123f0: 3938 2e39 3420 3836 312e 3534 2c2d 3839 98.94 861.54,-89\n+00012400: 392e 3535 2038 3533 2e36 352c 2d38 3932 9.55 853.65,-892\n+00012410: 2e34 3820 3835 302e 3936 2c2d 3839 382e .48 850.96,-898.\n+00012420: 3934 222f 3e0a 3c2f 673e 0a3c 212d 2d20 94\"/>.</g>.<!-- \n+00012430: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00012440: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+00012450: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00012460: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00012470: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+00012480: 6765 3132 3322 2063 6c61 7373 3d22 6564 ge123\" class=\"ed\n+00012490: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000124a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000124b0: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+000124c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000124d0: 6170 706c 6965 645f 666f 7263 6573 3c2f applied_forces</\n+000124e0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000124f0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00012500: 2272 6564 2220 643d 224d 3938 342e 3838 \"red\" d=\"M984.88\n+00012510: 2c2d 3436 302e 3639 4339 3534 2e38 312c ,-460.69C954.81,\n+00012520: 2d34 3530 2e37 3420 3930 322e 3431 2c2d -450.74 902.41,-\n+00012530: 3433 332e 3431 2038 3635 2e37 332c 2d34 433.41 865.73,-4\n+00012540: 3231 2e32 3822 2f3e 0a3c 706f 6c79 676f 21.28\"/>.<polygo\n+00012550: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+00012560: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+00012570: 3d22 3836 362e 3433 2c2d 3431 372e 3832 =\"866.43,-417.82\n+00012580: 2038 3535 2e38 332c 2d34 3138 2038 3634 855.83,-418 864\n+00012590: 2e32 332c 2d34 3234 2e34 3620 3836 362e .23,-424.46 866.\n+000125a0: 3433 2c2d 3431 372e 3832 222f 3e0a 3c2f 43,-417.82\"/>.</\n+000125b0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000125c0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+000125d0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000125e0: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n+000125f0: 6173 7369 676e 6d65 6e74 202d 2d3e 0a3c assignment -->.<\n+00012600: 6720 6964 3d22 6564 6765 3131 3122 2063 g id=\"edge111\" c\n+00012610: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00012620: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00012630: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00012640: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00012650: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+00012660: 676e 6d65 6e74 3c2f 7469 746c 653e 0a3c gnment.<\n+00012670: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00012680: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00012690: 224d 3937 382e 342c 2d34 3635 2e36 3143 \"M978.4,-465.61C\n+000126a0: 3932 302e 3036 2c2d 3435 392e 3531 2037 920.06,-459.51 7\n+000126b0: 3934 2e33 332c 2d34 3433 2e39 3420 3735 94.33,-443.94 75\n+000126c0: 382e 3536 2c2d 3432 302e 3039 2037 3339 8.56,-420.09 739\n+000126d0: 2e31 332c 2d34 3037 2e31 3420 3732 352e .13,-407.14 725.\n+000126e0: 342c 2d33 3833 2e38 2037 3137 2e33 2c2d 4,-383.8 717.3,-\n+000126f0: 3336 362e 3533 222f 3e0a 3c70 6f6c 7967 366.53\"/>.....modul\n+000127e0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000127f0: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00012800: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+00012810: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n+00012820: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+000129c0: 3c67 2069 643d 2265 6467 6531 3234 2220 .module_src_\n+000129f0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+00012a00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00012a10: 5f67 726f 6d61 6373 5f6f 7074 696f 6e73 _gromacs_options\n+00012a20: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_\n+00012bc0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00012bd0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00012be0: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+00012bf0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mo\n+00012dc0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00012dd0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00012de0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012df0: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+00012e00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00012e10: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00012e20: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00012e30: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00012e40: 2220 643d 224d 3937 372e 3532 2c2d 3436 \" d=\"M977.52,-46\n+00012e50: 372e 3534 4339 3234 2e35 342c 2d34 3634 7.54C924.54,-464\n+00012e60: 2e39 3220 3831 342e 312c 2d34 3535 2e33 .92 814.1,-455.3\n+00012e70: 2037 3238 2e35 362c 2d34 3230 2e30 3920 728.56,-420.09 \n+00012e80: 3638 332e 3434 2c2d 3430 312e 3532 2036 683.44,-401.52 6\n+00012e90: 3631 2e34 362c 2d34 3030 2e33 3120 3633 61.46,-400.31 63\n+00012ea0: 382e 3536 2c2d 3335 372e 3232 2036 3036 8.56,-357.22 606\n+00012eb0: 2e37 332c 2d32 3937 2e33 3220 3631 342e .73,-297.32 614.\n+00012ec0: 3833 2c2d 3236 382e 3837 2036 3336 2e35 83,-268.87 636.5\n+00012ed0: 362c 2d32 3034 2e36 3120 3634 302e 3132 6,-204.61 640.12\n+00012ee0: 2c2d 3139 342e 3039 2036 3436 2e39 382c ,-194.09 646.98,\n+00012ef0: 2d31 3834 2e30 3520 3635 332e 3834 2c2d -184.05 653.84,-\n+00012f00: 3137 352e 3836 222f 3e0a 3c70 6f6c 7967 175.86\"/>.<polyg\n+00012f10: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+00012f20: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+00012f30: 6322 2070 6f69 6e74 733d 2236 3536 2e35 c\" points=\"656.5\n+00012f40: 312c 2d31 3738 2e31 3420 3636 302e 3538 1,-178.14 660.58\n+00012f50: 2c2d 3136 382e 3335 2036 3531 2e33 2c2d ,-168.35 651.3,-\n+00012f60: 3137 332e 3436 2036 3536 2e35 312c 2d31 173.46 656.51,-1\n+00012f70: 3738 2e31 3422 2f3e 0a3c 2f67 3e0a 3c21 78.14\"/>.</g>.<!\n+00012f80: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00012f90: 6f6d 6163 735f 6d69 6d69 6320 2d2d 3e0a omacs_mimic -->.\n+00012fa0: 3c67 2069 643d 226e 6f64 6532 3222 2063 <g id=\"node22\" c\n+00012fb0: 6c61 7373 3d22 6e6f 6465 223e 0a3c 7469 lass=\"node\">.<ti\n+00012fc0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00012fd0: 726f 6d61 6373 5f6d 696d 6963 3c2f 7469 romacs_mimic</ti\n+00012fe0: 746c 653e 0a3c 656c 6c69 7073 6520 6669 tle>.<ellipse fi\n+00012ff0: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+00013000: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n+00013010: 3131 3330 2e35 3622 2063 793d 222d 3238 1130.56\" cy=\"-28\n+00013020: 302e 3932 2220 7278 3d22 3330 2e33 3122 0.92\" rx=\"30.31\"\n+00013030: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+00013040: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+00013050: 226d 6964 646c 6522 2078 3d22 3131 3330 \"middle\" x=\"1130\n+00013060: 2e35 3622 2079 3d22 2d32 3738 2e34 3222 .56\" y=\"-278.42\"\n+00013070: 2066 6f6e 742d 6661 6d69 6c79 3d22 4672 font-family=\"Fr\n+00013080: 6565 5361 6e73 2220 666f 6e74 2d73 697a eeSans\" font-siz\n+00013090: 653d 2231 302e 3030 223e 6d69 6d69 633c e=\"10.00\">mimic<\n+000130a0: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>.</g>.<!--\n+000130b0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+000130c0: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+000130d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000130e0: 6d61 6373 5f6d 696d 6963 202d 2d3e 0a3c macs_mimic -->.<\n+000130f0: 6720 6964 3d22 6564 6765 3131 3822 2063 g id=\"edge118\" c\n+00013100: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00013110: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00013120: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00013130: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00013140: 6772 6f6d 6163 735f 6d69 6d69 633c 2f74 gromacs_mimic</t\n+00013150: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00013160: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00013170: 2362 6662 6662 6622 2064 3d22 4d31 3033 #bfbfbf\" d=\"M103\n+00013180: 332e 3735 2c2d 3436 312e 3631 4331 3035 3.75,-461.61C105\n+00013190: 352e 3539 2c2d 3435 342e 3436 2031 3038 5.59,-454.46 108\n+000131a0: 362e 3733 2c2d 3434 312e 3320 3131 3036 6.73,-441.3 1106\n+000131b0: 2e35 362c 2d34 3230 2e30 3920 3131 3335 .56,-420.09 1135\n+000131c0: 2e38 392c 2d33 3838 2e37 3320 3131 3336 .89,-388.73 1136\n+000131d0: 2e32 2c2d 3333 352e 3031 2031 3133 332e .2,-335.01 1133.\n+000131e0: 3535 2c2d 3330 342e 3632 222f 3e0a 3c70 55,-304.62\"/>.<p\n+000131f0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00013200: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+00013210: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+00013220: 3133 372e 3032 2c2d 3330 342e 3134 2031 137.02,-304.14 1\n+00013230: 3133 322e 3439 2c2d 3239 342e 3536 2031 132.49,-294.56 1\n+00013240: 3133 302e 3036 2c2d 3330 342e 3837 2031 130.06,-304.87 1\n+00013250: 3133 372e 3032 2c2d 3330 342e 3134 222f 137.02,-304.14\"/\n+00013260: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00013270: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00013280: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00013290: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000132a0: 6577 616c 6420 2d2d 3e0a 3c67 2069 643d ewald -->.<g id=\n+000132b0: 2265 6467 6531 3032 2220 636c 6173 733d \"edge102\" class=\n+000132c0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+000132d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000132e0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000132f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00013300: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n+00013310: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+000133a0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+00013450: 0a3c 6720 6964 3d22 6564 6765 3131 3222 ..<\n+00013470: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00013480: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+00013490: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000134a0: 635f 6772 6f6d 6163 735f 636f 6d70 6174 c_gromacs_compat\n+000134b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+000135d0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n+00013650: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00013660: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00013670: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n+00013680: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>...\n+00013830: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n+00013890: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+000138a0: 6c61 746f 723c 2f74 6974 6c65 3e0a 3c67 lator.<\n+000138c0: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n+000138d0: 6f75 705f 5f6d 6f64 756c 655f 5f6d 6f64 oup__module__mod\n+000138e0: 756c 6172 7369 6d75 6c61 746f 722e 7868 ularsimulator.xh\n+000138f0: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n+00013900: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n+00013910: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+00013920: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">..modulars\n+000139e0: 696d 756c 6174 6f72 3c2f 7465 7874 3e0a imulator.\n+000139f0: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n+00013a00: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00013a10: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n 00013a20: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013a30: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n-00013a40: 3e0a 3c67 2069 643d 2265 6467 6531 3039 >..\n-00013a60: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00013a70: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n-00013a80: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n-00013a90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00013aa0: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n-00013ab0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modu\n-00013d40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00013d50: 6d78 7072 6570 726f 6365 7373 2623 3435 mxpreprocess-\n-00013d60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013d70: 6772 6f6d 6163 735f 696d 643c 2f74 6974 gromacs_imd</tit\n-00013d80: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00013d90: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00013da0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00013db0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-00013dc0: 224d 3134 3433 2e31 372c 2d31 3238 352e \"M1443.17,-1285.\n-00013dd0: 3333 4331 3231 382e 3532 2c2d 3132 3832 33C1218.52,-1282\n-00013de0: 2e36 3320 3432 322e 3536 2c2d 3132 3635 .63 422.56,-1265\n-00013df0: 2e37 3420 3432 322e 3536 2c2d 3131 3632 .74 422.56,-1162\n-00013e00: 2e31 2034 3232 2e35 362c 2d31 3136 322e .1 422.56,-1162.\n-00013e10: 3120 3432 322e 3536 2c2d 3131 3632 2e31 1 422.56,-1162.1\n-00013e20: 2034 3232 2e35 362c 2d37 3832 2e38 3820 422.56,-782.88 \n-00013e30: 3432 322e 3536 2c2d 3631 392e 3336 2036 422.56,-619.36 6\n-00013e40: 3731 2e39 392c 2d35 3536 2e38 3820 3736 71.99,-556.88 76\n-00013e50: 352e 3631 2c2d 3533 392e 3138 222f 3e0a 5.61,-539.18\"/>.\n-00013e60: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n-00013e70: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n-00013e80: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n-00013e90: 2237 3636 2e32 362c 2d35 3432 2e36 3220 \"766.26,-542.62 \n-00013ea0: 3737 352e 3437 2c2d 3533 372e 3338 2037 775.47,-537.38 7\n-00013eb0: 3635 2c2d 3533 352e 3734 2037 3636 2e32 65,-535.74 766.2\n-00013ec0: 362c 2d35 3432 2e36 3222 2f3e 0a3c 2f67 6,-542.62\"/>.</g\n-00013ed0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-00013ee0: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n-00013ef0: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n-00013f00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00013f10: 6373 5f6d 646c 6962 202d 2d3e 0a3c 6720 cs_mdlib -->.<g \n-00013f20: 6964 3d22 6564 6765 3130 3122 2063 6c61 id=\"edge101\" cla\n-00013f30: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00013f40: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00013f50: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-00013f60: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-00013f70: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00013f80: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib...<\n-00014100: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_grom\n-00014190: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-000141a0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000141b0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-000141c0: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n-000141d0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n-000145a0: 6d61 6373 5f73 7761 7026 2334 353b 2667 macs_swap-&g\n-000145b0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000145c0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio......modul\n-00014780: 655f 7372 635f 6772 6f6d 6163 735f 7377 e_src_gromacs_sw\n-00014790: 6170 2623 3435 3b26 6774 3b6d 6f64 756c ap->modul\n-000147a0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-000147b0: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec.....<\n-000148f0: 6720 6964 3d22 6564 6765 3131 3622 2063 g id=\"edge116\" c\n-00014900: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00014920: 726f 6d61 6373 5f73 7761 7026 2334 353b romacs_swap-\n-00014930: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00014940: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib.....<\n-00014ad0: 6720 6964 3d22 6564 6765 3131 3922 2063 g id=\"edge119\" c\n-00014ae0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00014b00: 726f 6d61 6373 5f73 7761 7026 2334 353b romacs_swap-\n-00014b10: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00014b20: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes......module_src_gro\n-00014eb0: 6d61 6373 5f73 7761 7026 2334 353b 2667 macs_swap-&g\n-00014ec0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00014ed0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib..<\n-00014f90: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00014fa0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00014fb0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00014fc0: 3134 3630 2e31 392c 2d39 3038 2031 3437 1460.19,-908 147\n-00014fd0: 302e 3532 2c2d 3930 352e 3634 2031 3436 0.52,-905.64 146\n-00014fe0: 302e 3937 2c2d 3930 312e 3034 2031 3436 0.97,-901.04 146\n-00014ff0: 302e 3139 2c2d 3930 3822 2f3e 0a3c 2f67 0.19,-908\"/>....modu\n-00015080: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00015090: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-000150a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000150b0: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n-000150c0: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n-000150d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00015240: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modul\n-000152c0: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n-000152d0: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n-000152e0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000152f0: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00015300: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o...<\n-00015470: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n-000154f0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n-00015500: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n-00015510: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00015520: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-00015530: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00015540: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00015550: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00015560: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00015570: 2220 643d 224d 3439 352e 3934 2c2d 3438 \" d=\"M495.94,-48\n-00015580: 332e 3138 4334 3939 2e35 382c 2d34 3939 3.18C499.58,-499\n-00015590: 2e34 3420 3530 372e 3931 2c2d 3532 372e .44 507.91,-527.\n-000155a0: 3732 2035 3234 2e35 362c 2d35 3435 2e38 72 524.56,-545.8\n-000155b0: 3320 3534 382e 3233 2c2d 3537 312e 3539 3 548.23,-571.59\n-000155c0: 2035 3635 2e37 342c 2d35 3632 2035 3934 565.74,-562 594\n-000155d0: 2e35 362c 2d35 3831 2e38 3320 3630 392e .56,-581.83 609.\n-000155e0: 3331 2c2d 3539 312e 3938 2036 3038 2e32 31,-591.98 608.2\n-000155f0: 382c 2d36 3031 2e32 3620 3632 342e 3536 8,-601.26 624.56\n-00015600: 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6163 odule_src_gromac\n-000156f0: 735f 676d 786c 6962 202d 2d3e 0a3c 6720 s_gmxlib -->.<g \n-00015700: 6964 3d22 6564 6765 3132 3322 2063 6c61 id=\"edge123\" cla\n-00015710: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00015720: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00015730: 6d61 6373 5f65 7373 656e 7469 616c 6479 macs_essentialdy\n-00015740: 6e61 6d69 6373 2623 3435 3b26 6774 3b6d namics->m\n-00015750: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00015760: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-00015770: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-00015830: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n-000158a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modu\n-00015920: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00015930: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-00015940: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00015950: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00015960: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_\n-00015b20: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n-00015b30: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n-00015b40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00015b50: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-00015b60: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility....\n-00015d10: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-00015d60: 6720 6964 3d22 6564 6765 3132 3422 2063 g id=\"edge124\" c\n-00015d70: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00015d90: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-00015da0: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n-00015db0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00015dc0: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib......mod\n-00015fd0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00015fe0: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n-00015ff0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00016000: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-00016010: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-00016150: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n-000161c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-000161d0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n-000161e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000161f0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n-00016200: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00016210: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00016220: 6662 6622 2064 3d22 4d31 3032 352e 3538 fbf\" d=\"M1025.58\n-00016230: 2c2d 3634 372e 3239 4331 3034 312e 3433 ,-647.29C1041.43\n-00016240: 2c2d 3633 392e 3132 2031 3036 322e 3133 ,-639.12 1062.13\n-00016250: 2c2d 3632 362e 3034 2031 3037 342e 3536 ,-626.04 1074.56\n-00016260: 2c2d 3630 382e 3720 3130 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1315.98\n-00016350: 2c2d 3335 332e 3837 2031 3331 382e 3339 ,-353.87 1318.39\n-00016360: 2c2d 3336 302e 3434 222f 3e0a 3c2f 673e ,-360.44\"/>.</g>\n-00016370: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00016380: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n-00016390: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000163a0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-000163b0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-000163c0: 3133 3622 2063 6c61 7373 3d22 6564 6765 136\" class=\"edge\n-000163d0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-000163e0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-000163f0: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n-00016400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00016410: 6472 756e 3c2f 7469 746c 653e 0a3c 7061 drun.....<\n-00016560: 6720 6964 3d22 6564 6765 3133 3422 2063 g id=\"edge134\" c\n-00016570: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00016590: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-000165a0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000165b0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-000165c0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls..<\n-00016690: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-000166a0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-000166b0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-000166c0: 3133 3637 2e38 382c 2d32 3932 2e34 3120 1367.88,-292.41 \n-000166d0: 3133 3737 2e30 352c 2d32 3837 2e31 3220 1377.05,-287.12 \n-000166e0: 3133 3636 2e35 382c 2d32 3835 2e35 3320 1366.58,-285.53 \n-000166f0: 3133 3637 2e38 382c 2d32 3932 2e34 3122 1367.88,-292.41\"\n-00016700: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_src_gro\n-00016780: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-00016790: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000167a0: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib......module_src_grom\n-00016fb0: 6163 735f 646f 6d64 6563 2623 3435 3b26 acs_domdec-&\n-00016fc0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016fd0: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n-00016fe0: 6365 733c 2f74 6974 6c65 3e0a 3c70 6174 ces....\n-000171e0: 0a3c 6720 6964 3d22 6564 6765 3132 3722 ..<\n-00017200: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00017210: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n-00017220: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00017230: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00017240: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gr\n-000173f0: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n-00017400: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00017410: 6772 6f6d 6163 735f 696d 643c 2f74 6974 gromacs_imd......modu\n-000175b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-000175c0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n-000175d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000175e0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-000175f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00017600: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00017610: 2220 643d 224d 3130 3334 2e38 342c 2d36 \" d=\"M1034.84,-6\n-00017620: 3634 2e39 3143 3130 3730 2e34 352c 2d36 64.91C1070.45,-6\n-00017630: 3732 2e38 2031 3132 392e 3335 2c2d 3638 72.8 1129.35,-68\n-00017640: 382e 3233 2031 3137 372e 3536 2c2d 3730 8.23 1177.56,-70\n-00017650: 372e 3537 2031 3239 302e 3432 2c2d 3735 7.57 1290.42,-75\n-00017660: 322e 3835 2031 3332 312e 3637 2c2d 3736 2.85 1321.67,-76\n-00017670: 322e 3534 2031 3432 302e 3536 2c2d 3833 2.54 1420.56,-83\n-00017680: 332e 3331 2031 3433 342e 3539 2c2d 3834 3.31 1434.59,-84\n-00017690: 332e 3335 2031 3433 352e 3731 2c2d 3834 3.35 1435.71,-84\n-000176a0: 382e 3638 2031 3434 382e 3536 2c2d 3836 8.68 1448.56,-86\n-000176b0: 302e 3138 2031 3435 392e 3731 2c2d 3837 0.18 1459.71,-87\n-000176c0: 302e 3136 2031 3437 322e 3434 2c2d 3838 0.16 1472.44,-88\n-000176d0: 302e 3837 2031 3438 322e 3333 2c2d 3838 0.87 1482.33,-88\n-000176e0: 392e 3636 222f 3e0a 3c70 6f6c 7967 6f6e 9.66\"/>..\n-00017760: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-000177d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000177e0: 6373 5f67 7075 5f75 7469 6c73 2623 3435 cs_gpu_utils-\n-000177f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00017800: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n-00017810: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n-00017b40: 6720 6964 3d22 6564 6765 3134 3022 2063 g id=\"edge140\" c\n-00017b50: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00017b70: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-00017b80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00017b90: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00017ba0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_\n-00017d30: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00017d40: 7574 696c 7326 2334 353b 2667 743b 6d6f utils->mo\n-00017d50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017d60: 5f6e 626e 786d 3c2f 7469 746c 653e 0a3c _nbnxm.<\n-00017d70: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00017d80: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00017d90: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00017da0: 6179 3d22 352c 3222 2064 3d22 4d31 3337 ay=\"5,2\" d=\"M137\n-00017db0: 352e 3932 2c2d 3237 352e 3534 4331 3239 5.92,-275.54C129\n-00017dc0: 312e 3132 2c2d 3236 342e 3738 2031 3038 1.12,-264.78 108\n-00017dd0: 322e 3431 2c2d 3233 372e 3037 2039 3934 2.41,-237.07 994\n-00017de0: 2e35 2c2d 3232 342e 3931 222f 3e0a 3c70 .5,-224.91\"/>....\n-00017ea0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00017eb0: 7263 5f67 726f 6d61 6373 5f6d 6174 683c rc_gromacs_math<\n-00017ec0: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.<ellipse\n-00017ed0: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-00017ee0: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n-00017ef0: 783d 2232 3436 342e 3536 2220 6379 3d22 x=\"2464.56\" cy=\"\n-00017f00: 2d39 322e 3331 2220 7278 3d22 3237 2220 -92.31\" rx=\"27\" \n-00017f10: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n-00017f20: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n-00017f30: 6d69 6464 6c65 2220 783d 2232 3436 342e middle\" x=\"2464.\n-00017f40: 3536 2220 793d 222d 3839 2e38 3122 2066 56\" y=\"-89.81\" f\n-00017f50: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n-00017f60: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n-00017f70: 2231 302e 3030 223e 6d61 7468 3c2f 7465 \"10.00\">math</te\n-00017f80: 7874 3e0a 3c2f 673e 0a3c 212d 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6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-00018210: 3d22 626c 6163 6b22 2063 783d 2231 3038 =\"black\" cx=\"108\n-00018220: 392e 3536 2220 6379 3d22 2d37 3833 2e38 9.56\" cy=\"-783.8\n-00018230: 3822 2072 783d 2233 302e 3331 2220 7279 8\" rx=\"30.31\" ry\n-00018240: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-00018250: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-00018260: 6464 6c65 2220 783d 2231 3038 392e 3536 ddle\" x=\"1089.56\n-00018270: 2220 793d 222d 3738 312e 3338 2220 666f \" y=\"-781.38\" fo\n-00018280: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-00018290: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-000182a0: 3130 2e30 3022 3e74 696d 696e 673c 2f74 10.00\">timing</t\n-000182b0: 6578 743e 0a3c 2f67 3e0a 3c21 2d2d 206d ext>.</g>.<!-- m\n-000182c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000182d0: 735f 7469 6d69 6e67 2623 3435 3b26 6774 s_timing->\n-000182e0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000182f0: 6163 735f 6d64 7479 7065 7320 2d2d 3e0a acs_mdtypes -->.\n-00018300: 3c67 2069 643d 2265 6467 6531 3434 2220 <g id=\"edge144\" \n-00018310: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00018320: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00018330: 6772 6f6d 6163 735f 7469 6d69 6e67 2623 gromacs_timing&#\n-00018340: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00018350: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00018360: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......mod\n-000186b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000186c0: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n-000186d0: 696f 6e73 2623 3435 3b26 6774 3b6d 6f64 ions->mod\n-000186e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000186f0: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n-00018700: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00018710: 2073 7472 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ft......module_src_gr\n-00018aa0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00018ab0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00018ac0: 756c 655f 7372 635f 7072 6f67 7261 6d73 ule_src_programs\n-00018ad0: 5f6d 6472 756e 5f74 6573 7473 3c2f 7469 _mdrun_tests...<\n-00018c30: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n-00018cb0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00018cc0: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-00018cd0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00018ce0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-00018cf0: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine....\n-00018ee0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n-00018f60: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00018f70: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-00018f80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00018f90: 696c 6569 6f3c 2f74 6974 6c65 3e0a 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2623 3435 3b26 ied_forces-&\n-000192f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00019300: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00019310: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess......mod\n-000194c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000194d0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-000194e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000194f0: 635f 6772 6f6d 6163 735f 6d64 7370 616e c_gromacs_mdspan\n-00019500: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n-000196b0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-000196c0: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n-000196d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000196e0: 726f 6d61 6373 5f72 616e 646f 6d3c 2f74 romacs_random</t\n-000196f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00019700: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00019710: 626c 6163 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6373 5f61 le_src_gromacs_a\n-00019800: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n-00019810: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00019820: 5f67 726f 6d61 6373 5f64 6f6d 6465 6320 _gromacs_domdec \n-00019830: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00019840: 3533 2220 636c 6173 733d 2265 6467 6522 53\" class=\"edge\"\n-00019850: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00019860: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-00019870: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-00019880: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00019890: 6f6d 6163 735f 646f 6d64 6563 3c2f 7469 omacs_domdec</ti\n-000198a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000198b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-000198c0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-000198d0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" 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_applied_forces&\n-00019c10: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00019c20: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00019c30: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....<\n-00019d70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00019d80: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00019d90: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00019da0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00019db0: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->..module_src_gro\n-00019df0: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00019e00: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-00019e10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00019e20: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00019e30: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00019e40: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00019e50: 2220 643d 224d 3135 3134 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3222 2064 3d22 4d31 3532 ay=\"5,2\" d=\"M152\n-0001a650: 352e 3733 2c2d 3534 352e 3937 4331 3533 5.73,-545.97C153\n-0001a660: 302e 3731 2c2d 3536 362e 3438 2031 3534 0.71,-566.48 154\n-0001a670: 302e 3137 2c2d 3630 382e 3438 2031 3534 0.17,-608.48 154\n-0001a680: 332e 3536 2c2d 3634 342e 3720 3135 3532 3.56,-644.7 1552\n-0001a690: 2e30 342c 2d37 3335 2e33 3720 3135 3230 .04,-735.37 1520\n-0001a6a0: 2e36 342c 2d38 3431 2e37 3320 3135 3035 .64,-841.73 1505\n-0001a6b0: 2e34 2c2d 3838 362e 3734 222f 3e0a 3c70 .4,-886.74\"/>.....m\n-0001a7a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001a7b0: 735f 6d69 6d69 6326 2334 353b 2667 743b s_mimic->\n-0001a7c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001a7d0: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-0001a7e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-0001a960: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n+00013a30: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n+00013a40: 696d 756c 6174 6f72 202d 2d3e 0a3c 6720 imulator -->.<g \n+00013a50: 6964 3d22 6564 6765 3131 3922 2063 6c61 id=\"edge119\" cla\n+00013a60: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00013a70: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00013a80: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00013a90: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00013aa0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00013ab0: 756c 6174 6f72 3c2f 7469 746c 653e 0a3c ulator.<\n+00013ac0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00013ad0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00013ae0: 224d 3130 3330 2e31 2c2d 3435 392e 3843 \"M1030.1,-459.8C\n+00013af0: 3130 3334 2e38 342c 2d34 3538 2e35 2031 1034.84,-458.5 1\n+00013b00: 3033 392e 3833 2c2d 3435 372e 3232 2031 039.83,-457.22 1\n+00013b10: 3034 342e 3536 2c2d 3435 362e 3039 2031 044.56,-456.09 1\n+00013b20: 3130 392e 3233 2c2d 3434 302e 3720 3131 109.23,-440.7 11\n+00013b30: 3834 2e34 312c 2d34 3236 2e31 3820 3132 84.41,-426.18 12\n+00013b40: 3335 2e36 2c2d 3431 372e 3132 222f 3e0a 35.6,-417.12\"/>.\n+00013b50: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n+00013bc0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00013c30: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00013c40: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00013c50: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00013c60: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec....<\n+00013d80: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00013d90: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00013da0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00013db0: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+00013dc0: 3e0a 3c67 2069 643d 2265 6467 6531 3036 >..\n+00013de0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00013df0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+00013e00: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00013e10: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00013e20: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00013fd0: 0a3c 6720 6964 3d22 6564 6765 3130 3422 ..<\n+00013ff0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00014000: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+00014010: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00014020: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00014030: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+00014190: 3c67 2069 643d 2265 6467 6531 3033 2220 .module_src_\n+000141c0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+000141d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000141e0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+000141f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n+00014290: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 \n+00014300: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n+00014350: 3c67 2069 643d 2265 6467 6531 3037 2220 .module_src_\n+00014380: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+00014390: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000143a0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+000143b0: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility....<\n+000144d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000144e0: 726f 6d61 6373 5f73 7761 7020 2d2d 3e0a romacs_swap -->.\n+000144f0: 3c67 2069 643d 226e 6f64 6534 3222 2063 .module_src_g\n+00014520: 726f 6d61 6373 5f73 7761 703c 2f74 6974 romacs_swap.\n+00014590: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..swap...\n+00014660: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n+000149d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000149e0: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+000149f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014a00: 7075 6c6c 696e 673c 2f74 6974 6c65 3e0a pulling.\n+00014a10: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n+00014af0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00014b00: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00014b10: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00014b20: 3134 3234 2e30 342c 2d33 3532 2e30 3520 1424.04,-352.05 \n+00014b30: 3134 3333 2e36 2c2d 3334 372e 3437 2031 1433.6,-347.47 1\n+00014b40: 3432 332e 3237 2c2d 3334 352e 3039 2031 423.27,-345.09 1\n+00014b50: 3432 342e 3034 2c2d 3335 322e 3035 222f 424.04,-352.05\"/\n+00014b60: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....\n+00014bd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00014be0: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+00014bf0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00014c00: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n+00014c10: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00014c20: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n+00014c30: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n+00014c40: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n+00014c50: 3033 342e 3036 2c2d 3436 312e 3737 4331 034.06,-461.77C1\n+00014c60: 3036 312e 3538 2c2d 3435 332e 3931 2031 061.58,-453.91 1\n+00014c70: 3130 362e 3233 2c2d 3433 392e 3438 2031 106.23,-439.48 1\n+00014c80: 3134 312e 3536 2c2d 3432 302e 3039 2031 141.56,-420.09 1\n+00014c90: 3135 382e 3735 2c2d 3431 302e 3635 2031 158.75,-410.65 1\n+00014ca0: 3135 392e 3235 2c2d 3430 322e 3434 2031 159.25,-402.44 1\n+00014cb0: 3137 362e 3536 2c2d 3339 332e 3232 2031 176.56,-393.22 1\n+00014cc0: 3434 362e 3433 2c2d 3234 392e 3433 2031 446.43,-249.43 1\n+00014cd0: 3831 352e 3032 2c2d 3138 312e 3839 2031 815.02,-181.89 1\n+00014ce0: 3933 372e 3834 2c2d 3136 322e 3338 222f 937.84,-162.38\"/\n+00014cf0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00014d00: 2262 6c61 636b 2220 7374 726f 6b65 3d22 \"black\" stroke=\"\n+00014d10: 626c 6163 6b22 2070 6f69 6e74 733d 2231 black\" points=\"1\n+00014d20: 3933 382e 3631 2c2d 3136 352e 3820 3139 938.61,-165.8 19\n+00014d30: 3437 2e39 342c 2d31 3630 2e38 2031 3933 47.94,-160.8 193\n+00014d40: 372e 3532 2c2d 3135 382e 3839 2031 3933 7.52,-158.89 193\n+00014d50: 382e 3631 2c2d 3136 352e 3822 2f3e 0a3c 8.61,-165.8\"/>.<\n+00014d60: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00014d70: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00014d80: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00014d90: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+00014da0: 6c69 6564 5f66 6f72 6365 735f 6177 6820 lied_forces_awh \n+00014db0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00014dc0: 3135 2220 636c 6173 733d 2265 6467 6522 15\" class=\"edge\"\n+00014dd0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00014de0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00014df0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00014e00: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+00014e10: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n+00014e20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00014e30: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00014e40: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00014e50: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00014e60: 2220 643d 224d 3130 3339 2e36 332c 2d34 \" d=\"M1039.63,-4\n+00014e70: 3730 2e32 3743 3131 3339 2e39 342c 2d34 70.27C1139.94,-4\n+00014e80: 3639 2e39 3320 3134 3633 2e38 352c 2d34 69.93 1463.85,-4\n+00014e90: 3732 2e37 3520 3137 3236 2e35 362c 2d35 72.75 1726.56,-5\n+00014ea0: 3138 2e39 3620 3138 3131 2e37 372c 2d35 18.96 1811.77,-5\n+00014eb0: 3333 2e39 3520 3139 3038 2e38 392c 2d35 33.95 1908.89,-5\n+00014ec0: 3636 2e31 3320 3139 3537 2e30 392c 2d35 66.13 1957.09,-5\n+00014ed0: 3833 2e31 3622 2f3e 0a3c 706f 6c79 676f 83.16\"/>.<polygo\n+00014ee0: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+00014ef0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00014f00: 2220 706f 696e 7473 3d22 3139 3536 2e30 \" points=\"1956.0\n+00014f10: 312c 2d35 3836 2e34 3920 3139 3636 2e36 1,-586.49 1966.6\n+00014f20: 312c 2d35 3836 2e35 3520 3139 3538 2e33 1,-586.55 1958.3\n+00014f30: 362c 2d35 3739 2e39 2031 3935 362e 3031 6,-579.9 1956.01\n+00014f40: 2c2d 3538 362e 3439 222f 3e0a 3c2f 673e ,-586.49\"/>.</g>\n+00014f50: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00014f60: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+00014f70: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+00014f80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014f90: 735f 6e62 6e78 6d20 2d2d 3e0a 3c67 2069 s_nbnxm -->.<g i\n+00014fa0: 643d 2265 6467 6531 3333 2220 636c 6173 d=\"edge133\" clas\n+00014fb0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00014fc0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00014fd0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00014fe0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00014ff0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+00015000: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm......modul\n+00015200: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+00015210: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n+00015220: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015230: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n+00015240: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00015250: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00015260: 3d22 7265 6422 2064 3d22 4d36 3339 2e38 =\"red\" d=\"M639.8\n+00015270: 382c 2d31 3435 2e30 3643 3539 392e 3234 8,-145.06C599.24\n+00015280: 2c2d 3133 342e 3037 2035 3331 2e30 352c ,-134.07 531.05,\n+00015290: 2d31 3135 2e36 3220 3438 382c 2d31 3033 -115.62 488,-103\n+000152a0: 2e39 3822 2f3e 0a3c 706f 6c79 676f 6e20 .98\"/>.<polygon \n+000152b0: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n+000152c0: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n+000152d0: 3438 382e 3733 2c2d 3130 302e 3535 2034 488.73,-100.55 4\n+000152e0: 3738 2e31 362c 2d31 3031 2e33 3120 3438 78.16,-101.31 48\n+000152f0: 362e 392c 2d31 3037 2e33 2034 3838 2e37 6.9,-107.3 488.7\n+00015300: 332c 2d31 3030 2e35 3522 2f3e 0a3c 2f67 3,-100.55\"/>.</g\n+00015310: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00015320: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n+00015330: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+00015340: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015350: 6373 5f6d 6474 7970 6573 202d 2d3e 0a3c cs_mdtypes -->.<\n+00015360: 6720 6964 3d22 6564 6765 3132 3822 2063 g id=\"edge128\" c\n+00015370: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00015380: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00015390: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+000153a0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+000153b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000153c0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+000153d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+000154e0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ....mo\n+000155c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000155d0: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n+000155e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000155f0: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+00015600: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils......mo\n+00015830: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00015840: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n+00015850: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00015860: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+00015870: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n+000159e0: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+000159f0: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n+00015a00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015a10: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib</ti\n+00015a20: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00015a30: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00015a40: 6266 6266 6266 2220 643d 224d 3731 352e bfbfbf\" d=\"M715.\n+00015a50: 3032 2c2d 3136 3343 3738 302e 3731 2c2d 02,-163C780.71,-\n+00015a60: 3137 342e 3536 2039 3037 2e32 332c 2d31 174.56 907.23,-1\n+00015a70: 3937 2e38 3920 3936 382e 3632 2c2d 3230 97.89 968.62,-20\n+00015a80: 392e 3736 222f 3e0a 3c70 6f6c 7967 6f6e 9.76\"/>.<polygon\n+00015a90: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+00015aa0: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n+00015ab0: 2070 6f69 6e74 733d 2239 3638 2e31 312c points=\"968.11,\n+00015ac0: 2d32 3133 2e32 3220 3937 382e 3539 2c2d -213.22 978.59,-\n+00015ad0: 3231 312e 3720 3936 392e 3435 2c2d 3230 211.7 969.45,-20\n+00015ae0: 362e 3335 2039 3638 2e31 312c 2d32 3133 6.35 968.11,-213\n+00015af0: 2e32 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .22\"/>.</g>.<!--\n+00015b00: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00015b10: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00015b20: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00015b30: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00015b40: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n+00015b50: 6467 6531 3236 2220 636c 6173 733d 2265 dge126\" class=\"e\n+00015b60: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00015b70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015b80: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n+00015b90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00015ba0: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n+00015bb0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00015bc0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00015bd0: 3d22 2362 6662 6662 6622 2064 3d22 4d36 =\"#bfbfbf\" d=\"M6\n+00015be0: 3533 2e30 312c 2d31 3637 2e36 3643 3630 53.01,-167.66C60\n+00015bf0: 342e 3035 2c2d 3139 362e 3632 2034 3837 4.05,-196.62 487\n+00015c00: 2e32 332c 2d32 3736 2e31 3520 3532 332e .23,-276.15 523.\n+00015c10: 3536 2c2d 3335 372e 3232 2036 3236 2e35 56,-357.22 626.5\n+00015c20: 372c 2d35 3837 2e30 3920 3732 362e 3334 7,-587.09 726.34\n+00015c30: 2c2d 3631 322e 3136 2039 3436 2e35 362c ,-612.16 946.56,\n+00015c40: 2d37 3334 2e34 3420 3938 362e 3432 2c2d -734.44 986.42,-\n+00015c50: 3735 362e 3537 2031 3033 372e 3433 2c2d 756.57 1037.43,-\n+00015c60: 3736 392e 3533 2031 3037 322e 3131 2c2d 769.53 1072.11,-\n+00015c70: 3737 362e 3339 222f 3e0a 3c70 6f6c 7967 776.39\"/>.<polyg\n+00015c80: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+00015c90: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+00015ca0: 6622 2070 6f69 6e74 733d 2231 3037 312e f\" points=\"1071.\n+00015cb0: 3835 2c2d 3737 392e 3920 3130 3832 2e33 85,-779.9 1082.3\n+00015cc0: 322c 2d37 3738 2e33 3320 3130 3733 2e31 2,-778.33 1073.1\n+00015cd0: 352c 2d37 3733 2e30 3320 3130 3731 2e38 5,-773.03 1071.8\n+00015ce0: 352c 2d37 3739 2e39 222f 3e0a 3c2f 673e 5,-779.9\"/>.</g>\n+00015cf0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00015d00: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+00015d10: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+00015d20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015d30: 735f 6d64 7275 6e75 7469 6c69 7479 202d s_mdrunutility -\n+00015d40: 2d3e 0a3c 6720 6964 3d22 6564 6765 3132 ->.<g id=\"edge12\n+00015d50: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+00015d60: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00015d70: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n+00015d80: 645f 666f 7263 6573 2623 3435 3b26 6774 d_forces->\n+00015d90: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00015da0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00015db0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+00015ec0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00015ed0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00015ee0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00015ef0: 3136 3735 2e38 392c 2d35 3038 2e31 3420 1675.89,-508.14 \n+00015f00: 3136 3735 2e37 382c 2d35 3138 2e37 3420 1675.78,-518.74 \n+00015f10: 3136 3832 2e34 372c 2d35 3130 2e35 3220 1682.47,-510.52 \n+00015f20: 3136 3735 2e38 392c 2d35 3038 2e31 3422 1675.89,-508.14\"\n+00015f30: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....m\n+00015f80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015f90: 735f 7461 626c 6573 3c2f 7469 746c 653e s_tables\n+00015fa0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3431 ...tables\n+000160c0: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+000160d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n+00016150: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00016160: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00016170: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+00016180: 6c65 733c 2f74 6974 6c65 3e0a 3c70 6174 les......module_src_grom\n+000162f0: 6163 735f 6d69 6d69 6326 2334 353b 2667 acs_mimic-&g\n+00016300: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00016310: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib......module_src_grom\n+00016490: 6163 735f 6577 616c 6426 2334 353b 2667 acs_ewald-&g\n+000164a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000164b0: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm....<\n+000165e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000165f0: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+00016600: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00016610: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+00016620: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->..module\n+00016650: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+00016660: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n+00016670: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+00016680: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n+00016690: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000166a0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+000166b0: 224d 3836 362e 3231 2c2d 3833 372e 3338 \"M866.21,-837.38\n+000166c0: 4338 3435 2e39 362c 2d38 3238 2e39 3120 C845.96,-828.91 \n+000166d0: 3831 352e 3231 2c2d 3831 342e 3632 2037 815.21,-814.62 7\n+000166e0: 3931 2e35 362c 2d37 3937 2e33 3120 3536 91.56,-797.31 56\n+000166f0: 342e 3431 2c2d 3633 312e 3132 2033 3438 4.41,-631.12 348\n+00016700: 2e35 362c 2d36 3236 2e32 3420 3334 382e .56,-626.24 348.\n+00016710: 3536 2c2d 3334 342e 3739 2033 3438 2e35 56,-344.79 348.5\n+00016720: 362c 2d33 3434 2e37 3920 3334 382e 3536 6,-344.79 348.56\n+00016730: 2c2d 3334 342e 3739 2033 3438 2e35 362c ,-344.79 348.56,\n+00016740: 2d32 3137 2e30 3520 3334 382e 3536 2c2d -217.05 348.56,-\n+00016750: 3137 302e 3239 2033 3932 2e32 392c 2d31 170.29 392.29,-1\n+00016760: 3331 2e32 3620 3432 312e 3931 2c2d 3131 31.26 421.91,-11\n+00016770: 302e 3138 222f 3e0a 3c70 6f6c 7967 6f6e 0.18\"/>..\n+000167e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+00016850: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016860: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n+00016870: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016880: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+00016890: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000168a0: 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6d61 6373 dule_src_gromacs\n+00016990: 5f66 6674 202d 2d3e 0a3c 6720 6964 3d22 _fft -->.<g id=\"\n+000169a0: 6564 6765 3133 3622 2063 6c61 7373 3d22 edge136\" class=\"\n+000169b0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+000169c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000169d0: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n+000169e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000169f0: 735f 6666 743c 2f74 6974 6c65 3e0a 3c70 s_fft......mo\n+00016b70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00016b80: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n+00016b90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016ba0: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n+00016bb0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00016bc0: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+00016bd0: 6422 2064 3d22 4d38 3539 2e31 322c 2d38 d\" d=\"M859.12,-8\n+00016be0: 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5f65 7761 6c64 rc_gromacs_ewald\n+00016cd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00016ce0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+00016cf0: 6563 202d 2d3e 0a3c 6720 6964 3d22 6564 ec -->.<g id=\"ed\n+00016d00: 6765 3133 3722 2063 6c61 7373 3d22 6564 ge137\" class=\"ed\n+00016d10: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00016d20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+00016d30: 7761 6c64 2623 3435 3b26 6774 3b6d 6f64 wald->mod\n+00016d40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00016d50: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n+00016d60: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00016d70: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00016d80: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00016d90: 6179 3d22 352c 3222 2064 3d22 4d38 3831 ay=\"5,2\" d=\"M881\n+00016da0: 2e38 2c2d 3833 332e 3343 3837 322e 3932 .8,-833.3C872.92\n+00016db0: 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2220 .module_src_\n+00016f70: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n+00016f80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00016f90: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib.....\n+000171d0: 3c67 2069 643d 2265 6467 6531 3338 2220 .module_src_\n+00017200: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n+00017210: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017220: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n+00017230: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n+000172a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....\n+00017380: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00017390: 6373 5f66 6674 2623 3435 3b26 6774 3b6d cs_fft->m\n+000173a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000173b0: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware</titl\n+000173c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000173d0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+000173e0: 2220 643d 224d 3231 3836 2e36 392c 2d37 \" d=\"M2186.69,-7\n+000173f0: 3730 2e35 3943 3231 3938 2e30 382c 2d37 70.59C2198.08,-7\n+00017400: 3530 2e35 2032 3232 302e 3433 2c2d 3730 50.5 2220.43,-70\n+00017410: 392e 3037 2032 3233 332e 3536 2c2d 3637 9.07 2233.56,-67\n+00017420: 312e 3537 2032 3237 332e 3031 2c2d 3535 1.57 2273.01,-55\n+00017430: 382e 3835 2032 3430 372e 3137 2c2d 3232 8.85 2407.17,-22\n+00017440: 372e 3032 2032 3332 332e 3536 2c2d 3134 7.02 2323.56,-14\n+00017450: 312e 3734 2032 3238 382e 3034 2c2d 3130 1.74 2288.04,-10\n+00017460: 352e 3532 2035 3437 2e38 342c 2d31 3132 5.52 547.84,-112\n+00017470: 2e35 3220 3439 372e 3536 2c2d 3130 352e .52 497.56,-105.\n+00017480: 3734 2034 3934 2e31 312c 2d31 3035 2e32 74 494.11,-105.2\n+00017490: 3720 3439 302e 3535 2c2d 3130 342e 3635 7 490.55,-104.65\n+000174a0: 2034 3836 2e39 392c 2d31 3033 2e39 3422 486.99,-103.94\"\n+000174b0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+000174c0: 3d22 7265 6422 2073 7472 6f6b 653d 2272 =\"red\" stroke=\"r\n+000174d0: 6564 2220 706f 696e 7473 3d22 3438 372e ed\" points=\"487.\n+000174e0: 3633 2c2d 3130 302e 3439 2034 3737 2e31 63,-100.49 477.1\n+000174f0: 2c2d 3130 312e 3732 2034 3836 2e30 392c ,-101.72 486.09,\n+00017500: 2d31 3037 2e33 3220 3438 372e 3633 2c2d -107.32 487.63,-\n+00017510: 3130 302e 3439 222f 3e0a 3c2f 673e 0a3c 100.49\"/>.</g>.<\n+00017520: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00017530: 726f 6d61 6373 5f66 6674 2623 3435 3b26 romacs_fft-&\n+00017540: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00017550: 6f6d 6163 735f 6770 755f 7574 696c 7320 omacs_gpu_utils \n+00017560: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00017570: 3433 2220 636c 6173 733d 2265 6467 6522 43\" class=\"edge\"\n+00017580: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00017590: 7372 635f 6772 6f6d 6163 735f 6666 7426 src_gromacs_fft&\n+000175a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000175b0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+000175c0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils......module_src_gro\n+000177d0: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+000177e0: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+000177f0: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+00017800: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm....<\n+00017900: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00017910: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00017920: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00017930: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00017940: 676d 7861 6e61 202d 2d3e 0a3c 6720 6964 gmxana -->..\n+00017970: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00017980: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00017990: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000179a0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+000179b0: 6e61 3c2f 7469 746c 653e 0a3c 7061 7468 na....\n+00017aa0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00017af0: 0a3c 6720 6964 3d22 6564 6765 3134 3522 ..<\n+00017b10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00017b20: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+00017b30: 726f 6365 7373 2623 3435 3b26 6774 3b6d rocess->m\n+00017b40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00017b50: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline......mod\n+00017d60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00017d70: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00017d80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017d90: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00017da0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n+00017f00: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00017f10: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+00017f20: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00017f30: 726f 6d61 6373 5f6f 7074 696f 6e73 3c2f romacs_options</\n+00017f40: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00017f50: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00017f60: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00017f70: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00017f80: 2064 3d22 4d31 3532 302e 3037 2c2d 3130 d=\"M1520.07,-10\n+00017f90: 3231 2e39 3143 3135 3131 2e35 392c 2d31 21.91C1511.59,-1\n+00017fa0: 3031 322e 3733 2031 3530 302e 3831 2c2d 012.73 1500.81,-\n+00017fb0: 3939 392e 3532 2031 3439 342e 3536 2c2d 999.52 1494.56,-\n+00017fc0: 3938 352e 3932 2031 3438 302e 332c 2d39 985.92 1480.3,-9\n+00017fd0: 3534 2e39 3120 3134 3739 2e35 362c 2d39 54.91 1479.56,-9\n+00017fe0: 3434 2e37 3420 3134 3739 2e35 362c 2d39 44.74 1479.56,-9\n+00017ff0: 3130 2e36 3220 3134 3739 2e35 362c 2d39 10.62 1479.56,-9\n+00018000: 3130 2e36 3220 3134 3739 2e35 362c 2d39 10.62 1479.56,-9\n+00018010: 3130 2e36 3220 3134 3739 2e35 362c 2d38 10.62 1479.56,-8\n+00018020: 3435 2e37 3520 3134 3739 2e35 362c 2d38 45.75 1479.56,-8\n+00018030: 3037 2e36 3420 3134 3630 2e30 322c 2d38 07.64 1460.02,-8\n+00018040: 3031 2e39 3320 3134 3338 2e35 362c 2d37 01.93 1438.56,-7\n+00018050: 3730 2e34 3420 3133 3739 2e34 352c 2d36 70.44 1379.45,-6\n+00018060: 3833 2e37 3120 3131 3632 2e37 392c 2d34 83.71 1162.79,-4\n+00018070: 3336 2e37 3720 3130 3939 2e32 312c 2d33 36.77 1099.21,-3\n+00018080: 3634 2e37 3422 2f3e 0a3c 706f 6c79 676f 64.74\"/>.<polygo\n+00018090: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+000180a0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+000180b0: 2220 706f 696e 7473 3d22 3131 3031 2e34 \" points=\"1101.4\n+000180c0: 382c 2d33 3632 2e30 3220 3130 3932 2e32 8,-362.02 1092.2\n+000180d0: 342c 2d33 3536 2e38 3420 3130 3936 2e32 4,-356.84 1096.2\n+000180e0: 342c 2d33 3636 2e36 3620 3131 3031 2e34 4,-366.66 1101.4\n+000180f0: 382c 2d33 3632 2e30 3222 2f3e 0a3c 2f67 8,-362.02\"/>.</g\n+00018100: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00018110: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+00018120: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n+00018130: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018140: 6373 5f69 6d64 202d 2d3e 0a3c 6720 6964 cs_imd -->.<g id\n+00018150: 3d22 6564 6765 3135 3922 2063 6c61 7373 =\"edge159\" class\n+00018160: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00018170: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018180: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00018190: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000181a0: 7372 635f 6772 6f6d 6163 735f 696d 643c src_gromacs_imd<\n+000181b0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000181c0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000181d0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+000181e0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000181f0: 2220 643d 224d 3135 3930 2e39 322c 2d31 \" d=\"M1590.92,-1\n+00018200: 3033 332e 3135 4331 3731 342e 3437 2c2d 033.15C1714.47,-\n+00018210: 3130 3239 2e39 3720 3139 3938 2e34 362c 1029.97 1998.46,\n+00018220: 2d31 3031 392e 3138 2032 3038 382e 3536 -1019.18 2088.56\n+00018230: 2c2d 3938 352e 3932 2032 3232 372e 3839 ,-985.92 2227.89\n+00018240: 2c2d 3933 342e 3439 2032 3239 332e 3536 ,-934.49 2293.56\n+00018250: 2c2d 3837 302e 3533 2032 3239 332e 3536 ,-870.53 2293.56\n+00018260: 2c2d 3732 322e 3031 2032 3239 332e 3536 ,-722.01 2293.56\n+00018270: 2c2d 3732 322e 3031 2032 3239 332e 3536 ,-722.01 2293.56\n+00018280: 2c2d 3732 322e 3031 2032 3239 332e 3536 ,-722.01 2293.56\n+00018290: 2c2d 3539 342e 3237 2032 3239 332e 3536 ,-594.27 2293.56\n+000182a0: 2c2d 3533 312e 3738 2032 3330 342c 2d35 ,-531.78 2304,-5\n+000182b0: 3036 2e38 3520 3232 3637 2e35 362c 2d34 06.85 2267.56,-4\n+000182c0: 3536 2e30 3920 3231 3637 2e36 392c 2d33 56.09 2167.69,-3\n+000182d0: 3136 2e39 3820 3230 3836 2e39 2c2d 3333 16.98 2086.9,-33\n+000182e0: 392e 3537 2031 3933 312e 3536 2c2d 3236 9.57 1931.56,-26\n+000182f0: 372e 3438 2031 3833 372e 3234 2c2d 3232 7.48 1837.24,-22\n+00018300: 332e 3731 2031 3732 302e 3436 2c2d 3138 3.71 1720.46,-18\n+00018310: 342e 3132 2031 3636 352e 3238 2c2d 3136 4.12 1665.28,-16\n+00018320: 362e 3233 222f 3e0a 3c70 6f6c 7967 6f6e 6.23\"/>.<polygon\n+00018330: 2066 696c 6c3d 2223 3238 3266 6363 2220 fill=\"#282fcc\" \n+00018340: 7374 726f 6b65 3d22 2332 3832 6663 6322 stroke=\"#282fcc\"\n+00018350: 2070 6f69 6e74 733d 2231 3636 362e 3331 points=\"1666.31\n+00018360: 2c2d 3136 322e 3838 2031 3635 352e 3732 ,-162.88 1655.72\n+00018370: 2c2d 3136 332e 3135 2031 3636 342e 3136 ,-163.15 1664.16\n+00018380: 2c2d 3136 392e 3535 2031 3636 362e 3331 ,-169.55 1666.31\n+00018390: 2c2d 3136 322e 3838 222f 3e0a 3c2f 673e ,-162.88\"/>.</g>\n+000183a0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+000183b0: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+000183c0: 726f 6365 7373 2623 3435 3b26 6774 3b6d rocess->m\n+000183d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000183e0: 735f 6d64 7275 6e20 2d2d 3e0a 3c67 2069 s_mdrun -->.<g i\n+000183f0: 643d 2265 6467 6531 3533 2220 636c 6173 d=\"edge153\" clas\n+00018400: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00018410: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00018420: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n+00018430: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00018440: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00018450: 756e 3c2f 7469 746c 653e 0a3c 7061 7468 un...\n+000185e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+00018660: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00018670: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00018680: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00018690: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+000186a0: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n+000186b0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000186c0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+000186d0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+000186e0: 6179 3d22 352c 3222 2064 3d22 4d31 3530 ay=\"5,2\" d=\"M150\n+000186f0: 332e 3633 2c2d 3130 3233 2e35 3743 3134 3.63,-1023.57C14\n+00018700: 3837 2e31 2c2d 3130 3135 2e37 3920 3134 87.1,-1015.79 14\n+00018710: 3637 2e36 392c 2d31 3030 332e 3532 2031 67.69,-1003.52 1\n+00018720: 3435 372e 3536 2c2d 3938 352e 3932 2031 457.56,-985.92 1\n+00018730: 3433 372e 3634 2c2d 3935 312e 3334 2031 437.64,-951.34 1\n+00018740: 3435 332e 3435 2c2d 3933 362e 3037 2031 453.45,-936.07 1\n+00018750: 3435 342e 3536 2c2d 3839 362e 3138 2031 454.56,-896.18 1\n+00018760: 3435 372e 3637 2c2d 3738 342e 3238 2031 457.67,-784.28 1\n+00018770: 3434 392e 3938 2c2d 3735 352e 3039 2031 449.98,-755.09 1\n+00018780: 3436 382e 3536 2c2d 3634 342e 3720 3134 468.56,-644.7 14\n+00018790: 3930 2e36 312c 2d35 3133 2e36 3820 3135 90.61,-513.68 15\n+000187a0: 3332 2e31 362c 2d34 3838 2e38 3120 3135 32.16,-488.81 15\n+000187b0: 3530 2e35 362c 2d33 3537 2e32 3220 3135 50.56,-357.22 15\n+000187c0: 3536 2e31 392c 2d33 3136 2e39 3320 3135 56.19,-316.93 15\n+000187d0: 3633 2e34 2c2d 3239 342e 3031 2031 3533 63.4,-294.01 153\n+000187e0: 322e 3536 2c2d 3236 372e 3438 2031 3530 2.56,-267.48 150\n+000187f0: 312e 3931 2c2d 3234 312e 3132 2039 3136 1.91,-241.12 916\n+00018800: 2e35 342c 2d31 3830 2e35 2037 3330 2e30 .54,-180.5 730.0\n+00018810: 392c 2d31 3631 2e37 3822 2f3e 0a3c 706f 9,-161.78\"/>.....module_src_gro\n+00018910: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00018920: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00018930: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+00018940: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald...\n+00018a70: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+00018ae0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018af0: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00018b00: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00018b10: 7263 5f67 726f 6d61 6373 5f66 6674 3c2f rc_gromacs_fft</\n+00018b20: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00018b30: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00018b40: 2223 6266 6266 6266 2220 643d 224d 3135 \"#bfbfbf\" d=\"M15\n+00018b50: 3931 2e30 342c 2d31 3033 332e 3735 4331 91.04,-1033.75C1\n+00018b60: 3637 392e 3938 2c2d 3130 3331 2e36 2031 679.98,-1031.6 1\n+00018b70: 3835 332e 3939 2c2d 3130 3232 2e35 3720 853.99,-1022.57 \n+00018b80: 3139 3936 2e35 362c 2d39 3835 2e39 3220 1996.56,-985.92 \n+00018b90: 3230 3636 2e31 372c 2d39 3638 2e30 3220 2066.17,-968.02 \n+00018ba0: 3230 3933 2e35 382c 2d39 3732 2e36 3920 2093.58,-972.69 \n+00018bb0: 3231 3435 2e35 362c 2d39 3233 2e30 3520 2145.56,-923.05 \n+00018bc0: 3231 3737 2e32 322c 2d38 3932 2e38 3120 2177.22,-892.81 \n+00018bd0: 3231 3831 2e33 342c 2d38 3338 2e32 3120 2181.34,-838.21 \n+00018be0: 3231 3830 2e38 382c 2d38 3037 2e34 3822 2180.88,-807.48\"\n+00018bf0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00018c00: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00018c10: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+00018c20: 7473 3d22 3231 3834 2e33 372c 2d38 3037 ts=\"2184.37,-807\n+00018c30: 2e32 2032 3138 302e 3534 2c2d 3739 372e .2 2180.54,-797.\n+00018c40: 3333 2032 3137 372e 3337 2c2d 3830 372e 33 2177.37,-807.\n+00018c50: 3434 2032 3138 342e 3337 2c2d 3830 372e 44 2184.37,-807.\n+00018c60: 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 2\"/>.</g>.<!-- m\n+00018c70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018c80: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00018c90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00018ca0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00018cb0: 6320 2d2d 3e0a 3c67 2069 643d 2265 6467 c -->.<g id=\"edg\n+00018cc0: 6531 3439 2220 636c 6173 733d 2265 6467 e149\" class=\"edg\n+00018cd0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00018ce0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00018cf0: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+00018d00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00018d10: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n+00018d20: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00018d30: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00018d40: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00018d50: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00018d60: 643d 224d 3135 3438 2e33 312c 2d31 3032 d=\"M1548.31,-102\n+00018d70: 322e 3231 4331 3630 332e 3537 2c2d 3937 2.21C1603.57,-97\n+00018d80: 392e 3635 2031 3738 362e 3035 2c2d 3833 9.65 1786.05,-83\n+00018d90: 392e 3520 3138 3030 2e35 362c 2d38 3333 9.5 1800.56,-833\n+00018da0: 2e33 3120 3138 3931 2e32 392c 2d37 3934 .31 1891.29,-794\n+00018db0: 2e36 2031 3934 302e 3331 2c2d 3835 362e .6 1940.31,-856.\n+00018dc0: 3034 2032 3031 392e 3536 2c2d 3739 372e 04 2019.56,-797.\n+00018dd0: 3331 2032 3037 312e 3537 2c2d 3735 382e 31 2071.57,-758.\n+00018de0: 3736 2032 3134 312e 3739 2c2d 3537 322e 76 2141.79,-572.\n+00018df0: 3632 2032 3130 352e 3536 2c2d 3531 382e 62 2105.56,-518.\n+00018e00: 3936 2031 3938 302e 3038 2c2d 3333 332e 96 1980.08,-333.\n+00018e10: 3120 3138 3536 2e31 392c 2d33 3830 2e32 1 1856.19,-380.2\n+00018e20: 3720 3136 3337 2e35 362c 2d33 3330 2e33 7 1637.56,-330.3\n+00018e30: 3520 3134 3030 2e34 372c 2d32 3736 2e32 5 1400.47,-276.2\n+00018e40: 3220 3133 3333 2e34 362c 2d33 3139 2e33 2 1333.46,-319.3\n+00018e50: 3820 3130 3931 2e35 362c 2d32 3934 2e33 8 1091.56,-294.3\n+00018e60: 3520 3130 3736 2e36 322c 2d32 3932 2e38 5 1076.62,-292.8\n+00018e70: 2031 3036 302e 3331 2c2d 3239 302e 3634 1060.31,-290.64\n+00018e80: 2031 3034 352e 3834 2c2d 3238 382e 3534 1045.84,-288.54\n+00018e90: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00018ea0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+00018eb0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+00018ec0: 6e74 733d 2231 3034 362e 3038 2c2d 3238 nts=\"1046.08,-28\n+00018ed0: 352e 3034 2031 3033 352e 3637 2c2d 3238 5.04 1035.67,-28\n+00018ee0: 372e 3034 2031 3034 352e 3035 2c2d 3239 7.04 1045.05,-29\n+00018ef0: 312e 3936 2031 3034 362e 3038 2c2d 3238 1.96 1046.08,-28\n+00018f00: 352e 3034 222f 3e0a 3c2f 673e 0a3c 212d 5.04\"/>.</g>.<!-\n+00018f10: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00018f20: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00018f30: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00018f40: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00018f50: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n+00018f60: 6467 6531 3530 2220 636c 6173 733d 2265 dge150\" class=\"e\n+00018f70: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00018f80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00018f90: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00018fa0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00018fb0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+00018fc0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00018fd0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00018fe0: 2223 6266 6266 6266 2220 643d 224d 3135 \"#bfbfbf\" d=\"M15\n+00018ff0: 3236 2e38 312c 2d31 3032 312e 3635 4331 26.81,-1021.65C1\n+00019000: 3531 372e 3336 2c2d 3939 392e 3536 2031 517.36,-999.56 1\n+00019010: 3439 392e 3536 2c2d 3935 322e 3431 2031 499.56,-952.41 1\n+00019020: 3439 392e 3536 2c2d 3931 302e 3632 2031 499.56,-910.62 1\n+00019030: 3439 392e 3536 2c2d 3931 302e 3632 2031 499.56,-910.62 1\n+00019040: 3439 392e 3536 2c2d 3931 302e 3632 2031 499.56,-910.62 1\n+00019050: 3439 392e 3536 2c2d 3738 322e 3838 2031 499.56,-782.88 1\n+00019060: 3439 392e 3536 2c2d 3633 362e 3631 2031 499.56,-636.61 1\n+00019070: 3431 352e 3536 2c2d 3539 352e 3236 2031 415.56,-595.26 1\n+00019080: 3436 302e 3536 2c2d 3435 362e 3039 2031 460.56,-456.09 1\n+00019090: 3436 362e 3633 2c2d 3433 372e 3331 2031 466.63,-437.31 1\n+000190a0: 3437 382e 3037 2c2d 3433 372e 3931 2031 478.07,-437.91 1\n+000190b0: 3438 362e 3536 2c2d 3432 302e 3039 2031 486.56,-420.09 1\n+000190c0: 3530 342e 3033 2c2d 3338 332e 3435 2031 504.03,-383.45 1\n+000190d0: 3531 392e 3833 2c2d 3336 372e 3534 2031 519.83,-367.54 1\n+000190e0: 3530 332e 3536 2c2d 3333 302e 3335 2031 503.56,-330.35 1\n+000190f0: 3438 372e 3037 2c2d 3239 322e 3634 2031 487.07,-292.64 1\n+00019100: 3437 322e 3939 2c2d 3238 342e 3620 3134 472.99,-284.6 14\n+00019110: 3335 2e35 362c 2d32 3637 2e34 3820 3133 35.56,-267.48 13\n+00019120: 3635 2e36 372c 2d32 3335 2e35 3220 3131 65.67,-235.52 11\n+00019130: 3333 2e35 392c 2d32 3233 2e37 3620 3130 33.59,-223.76 10\n+00019140: 3431 2e36 2c2d 3232 302e 3238 222f 3e0a 41.6,-220.28\"/>.\n+00019150: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00019160: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+00019170: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+00019180: 2231 3034 312e 3732 2c2d 3231 362e 3739 \"1041.72,-216.79\n+00019190: 2031 3033 312e 362c 2d32 3139 2e39 3220 1031.6,-219.92 \n+000191a0: 3130 3431 2e34 372c 2d32 3233 2e37 3820 1041.47,-223.78 \n+000191b0: 3130 3431 2e37 322c 2d32 3136 2e37 3922 1041.72,-216.79\"\n+000191c0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+000191d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000191e0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+000191f0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00019200: 5f67 726f 6d61 6373 5f67 6d78 6c69 6220 _gromacs_gmxlib \n+00019210: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00019220: 3438 2220 636c 6173 733d 2265 6467 6522 48\" class=\"edge\"\n+00019230: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00019240: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00019250: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00019260: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00019270: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+00019280: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00019290: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+000192a0: 6662 6662 6622 2064 3d22 4d31 3439 352e fbfbf\" d=\"M1495.\n+000192b0: 3132 2c2d 3130 3234 2e37 3843 3134 3734 12,-1024.78C1474\n+000192c0: 2e32 2c2d 3130 3137 2e35 3120 3134 3439 .2,-1017.51 1449\n+000192d0: 2e34 332c 2d31 3030 352e 3337 2031 3433 .43,-1005.37 143\n+000192e0: 342e 3536 2c2d 3938 352e 3932 2031 3339 4.56,-985.92 139\n+000192f0: 322e 3537 2c2d 3933 312e 3031 2031 3435 2.57,-931.01 145\n+00019300: 342e 3137 2c2d 3838 312e 3434 2031 3430 4.17,-881.44 140\n+00019310: 342e 3536 2c2d 3833 332e 3331 2031 3336 4.56,-833.31 136\n+00019320: 392e 3437 2c2d 3739 392e 3236 2031 3232 9.47,-799.26 122\n+00019330: 352e 3533 2c2d 3738 392e 3038 2031 3135 5.53,-789.08 115\n+00019340: 332e 3331 2c2d 3738 362e 3039 222f 3e0a 3.31,-786.09\"/>.\n+00019350: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00019360: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+00019370: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+00019380: 2231 3135 332e 3332 2c2d 3738 322e 3539 \"1153.32,-782.59\n+00019390: 2031 3134 332e 3139 2c2d 3738 352e 3720 1143.19,-785.7 \n+000193a0: 3131 3533 2e30 352c 2d37 3839 2e35 3820 1153.05,-789.58 \n+000193b0: 3131 3533 2e33 322c 2d37 3832 2e35 3922 1153.32,-782.59\"\n+000193c0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+000193d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000193e0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+000193f0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00019400: 5f67 726f 6d61 6373 5f66 696c 6569 6f20 _gromacs_fileio \n+00019410: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00019420: 3437 2220 636c 6173 733d 2265 6467 6522 47\" class=\"edge\"\n+00019430: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00019440: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00019450: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00019460: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00019470: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio</tit\n+00019480: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00019490: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+000194a0: 6662 6662 6622 2064 3d22 4d31 3534 332e fbfbf\" d=\"M1543.\n+000194b0: 3138 2c2d 3130 3232 2e30 3843 3135 3735 18,-1022.08C1575\n+000194c0: 2e30 322c 2d39 3836 2e31 3820 3136 3734 .02,-986.18 1674\n+000194d0: 2e30 362c 2d38 3830 2e39 3520 3137 3830 .06,-880.95 1780\n+000194e0: 2e35 362c 2d38 3333 2e33 3120 3138 3732 .56,-833.31 1872\n+000194f0: 2e32 2c2d 3739 322e 3332 2031 3931 392e .2,-792.32 1919.\n+00019500: 372c 2d38 3532 2e35 3120 3230 3033 2e35 7,-852.51 2003.5\n+00019510: 362c 2d37 3937 2e33 3120 3230 3137 2e33 6,-797.31 2017.3\n+00019520: 392c 2d37 3838 2e32 3120 3230 3338 2e39 9,-788.21 2038.9\n+00019530: 332c 2d37 3530 2e33 3420 3230 3433 2e35 3,-750.34 2043.5\n+00019540: 362c 2d37 3334 2e34 3420 3230 3436 2e39 6,-734.44 2046.9\n+00019550: 2c2d 3732 322e 3937 2032 3035 302e 3639 ,-722.97 2050.69\n+00019560: 2c2d 3731 372e 3135 2032 3034 332e 3536 ,-717.15 2043.56\n+00019570: 2c2d 3730 372e 3537 2032 3031 352e 3033 ,-707.57 2015.03\n+00019580: 2c2d 3636 392e 3237 2031 3935 372e 3333 ,-669.27 1957.33\n+00019590: 2c2d 3636 302e 3039 2031 3931 392e 3036 ,-660.09 1919.06\n+000195a0: 2c2d 3635 382e 3438 222f 3e0a 3c70 6f6c ,-658.48\"/>.<pol\n+000195b0: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+000195c0: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+000195d0: 6662 6622 2070 6f69 6e74 733d 2231 3931 fbf\" points=\"191\n+000195e0: 382e 3931 2c2d 3635 342e 3938 2031 3930 8.91,-654.98 190\n+000195f0: 382e 3832 2c2d 3635 382e 3231 2031 3931 8.82,-658.21 191\n+00019600: 382e 3733 2c2d 3636 312e 3938 2031 3931 8.73,-661.98 191\n+00019610: 382e 3931 2c2d 3635 342e 3938 222f 3e0a 8.91,-654.98\"/>.\n+00019620: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00019630: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00019640: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+00019650: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00019660: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+00019670: 7479 202d 2d3e 0a3c 6720 6964 3d22 6564 ty -->.<g id=\"ed\n+00019680: 6765 3135 3422 2063 6c61 7373 3d22 6564 ge154\" class=\"ed\n+00019690: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000196a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000196b0: 6d78 7072 6570 726f 6365 7373 2623 3435 mxpreprocess-\n+000196c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000196d0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n+000196e0: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity..<\n+000197d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+000197e0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+000197f0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00019800: 3136 3531 2e35 382c 2d35 3534 2e36 3320 1651.58,-554.63 \n+00019810: 3136 3536 2e36 322c 2d35 3435 2e33 3120 1656.62,-545.31 \n+00019820: 3136 3436 2e38 372c 2d35 3439 2e34 3520 1646.87,-549.45 \n+00019830: 3136 3531 2e35 382c 2d35 3534 2e36 3322 1651.58,-554.63\"\n+00019840: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_\n+000198c0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+000198d0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+000198e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000198f0: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random</tit\n+00019900: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00019910: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n+00019920: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n+00019930: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00019940: 3135 3930 2e35 372c 2d31 3033 322e 3935 1590.57,-1032.95\n+00019950: 4331 3731 392e 3531 2c2d 3130 3239 2e33 C1719.51,-1029.3\n+00019960: 2032 3032 362e 3235 2c2d 3130 3137 2e34 2026.25,-1017.4\n+00019970: 3720 3231 3234 2e35 362c 2d39 3835 2e39 7 2124.56,-985.9\n+00019980: 3220 3232 3330 2e35 392c 2d39 3531 2e38 2 2230.59,-951.8\n+00019990: 3920 3233 3333 2e35 362c 2d39 3539 2e31 9 2333.56,-959.1\n+000199a0: 2032 3333 332e 3536 2c2d 3834 372e 3735 2333.56,-847.75\n+000199b0: 2032 3333 332e 3536 2c2d 3834 372e 3735 2333.56,-847.75\n+000199c0: 2032 3333 332e 3536 2c2d 3834 372e 3735 2333.56,-847.75\n+000199d0: 2032 3333 332e 3536 2c2d 3635 372e 3134 2333.56,-657.14\n+000199e0: 2032 3333 332e 3536 2c2d 3534 342e 3834 2333.56,-544.84\n+000199f0: 2032 3239 332e 3536 2c2d 3531 392e 3935 2293.56,-519.95\n+00019a00: 2032 3239 332e 3536 2c2d 3430 372e 3636 2293.56,-407.66\n+00019a10: 2032 3239 332e 3536 2c2d 3430 372e 3636 2293.56,-407.66\n+00019a20: 2032 3239 332e 3536 2c2d 3430 372e 3636 2293.56,-407.66\n+00019a30: 2032 3239 332e 3536 2c2d 3334 322e 3739 2293.56,-342.79\n+00019a40: 2032 3239 332e 3536 2c2d 3236 362e 3938 2293.56,-266.98\n+00019a50: 2032 3235 372e 3736 2c2d 3234 342e 3933 2257.76,-244.93\n+00019a60: 2032 3139 332e 3536 2c2d 3230 342e 3631 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6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+00019b60: 666f 7263 6573 5f61 7768 202d 2d3e 0a3c forces_awh -->.<\n+00019b70: 6720 6964 3d22 6564 6765 3135 3222 2063 g id=\"edge152\" c\n+00019b80: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00019b90: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00019ba0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00019bb0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00019bc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00019bd0: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+00019be0: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh....\n+00019d90: 0a3c 6720 6964 3d22 6e6f 6465 3530 2220 ..module_src_\n+00019dc0: 7465 7374 7574 696c 733c 2f74 6974 6c65 testutils...te\n+00019ef0: 7374 7574 696c 733c 2f74 6578 743e 0a3c stutils.<\n+00019f00: 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 /a>.....module\n+00019f80: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 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2e32 362c -614.03 1323.26,\n-0001bfd0: 2d36 3137 2e39 3522 2f3e 0a3c 2f67 3e0a -617.95\"/>..\n-0001bfe0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n-0001c060: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001c070: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-0001c080: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001c090: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n-0001c0a0: 7373 6967 6e6d 656e 743c 2f74 6974 6c65 ssignment</title\n-0001c0b0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001c0c0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-0001c0d0: 2064 3d22 4d31 3132 332e 3538 2c2d 3935 d=\"M1123.58,-95\n-0001c0e0: 382e 3738 4331 3133 312e 3431 2c2d 3933 8.78C1131.41,-93\n-0001c0f0: 342e 3238 2031 3134 392e 3535 2c2d 3837 4.28 1149.55,-87\n-0001c100: 382e 3839 2031 3136 372e 3536 2c2d 3833 8.89 1167.56,-83\n-0001c110: 332e 3331 2031 3137 332e 3939 2c2d 3831 3.31 1173.99,-81\n-0001c120: 372e 3033 2031 3137 392e 3833 2c2d 3831 7.03 1179.83,-81\n-0001c130: 342e 3432 2031 3138 332e 3536 2c2d 3739 4.42 1183.56,-79\n-0001c140: 372e 3331 2031 3230 322e 3634 2c2d 3730 7.31 1202.64,-70\n-0001c150: 392e 3834 2031 3139 342e 3334 2c2d 3630 9.84 1194.34,-60\n-0001c160: 322e 3135 2031 3138 392e 3334 2c2d 3535 2.15 1189.34,-55\n-0001c170: 362e 3036 222f 3e0a 3c70 6f6c 7967 6f6e 6.06\"/>.<polygon\n-0001c180: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-0001c190: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-0001c1a0: 2231 3139 322e 382c 2d35 3535 2e35 2031 \"1192.8,-555.5 1\n-0001c1b0: 3138 382e 3139 2c2d 3534 352e 3936 2031 188.19,-545.96 1\n-0001c1c0: 3138 352e 3835 2c2d 3535 362e 3320 3131 185.85,-556.3 11\n-0001c1d0: 3932 2e38 2c2d 3535 352e 3522 2f3e 0a3c 92.8,-555.5\"/>.<\n-0001c1e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-0001c1f0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-0001c200: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n-0001c210: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001c220: 6772 6f6d 6163 735f 7261 6e64 6f6d 202d gromacs_random -\n-0001c230: 2d3e 0a3c 6720 6964 3d22 6564 6765 3137 ->.<g id=\"edge17\n-0001c240: 3822 2063 6c61 7373 3d22 6564 6765 223e 8\" class=\"edge\">\n-0001c250: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0001c260: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n-0001c270: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n-0001c280: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001c290: 726f 6d61 6373 5f72 616e 646f 6d3c 2f74 romacs_random</t\n-0001c2a0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001c2b0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001c2c0: 626c 6163 6b22 2073 7472 6f6b 652d 6461 black\" stroke-da\n-0001c2d0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0001c2e0: 224d 3131 3739 2e39 362c 2d39 3637 2e34 \"M1179.96,-967.4\n-0001c2f0: 3543 3133 3336 2e37 352c 2d39 3536 2e32 5C1336.75,-956.2\n-0001c300: 2031 3735 332e 3035 2c2d 3932 312e 3237 1753.05,-921.27\n-0001c310: 2031 3837 352e 3536 2c2d 3836 302e 3138 1875.56,-860.18\n-0001c320: 2032 3034 392e 3132 2c2d 3737 332e 3633 2049.12,-773.63\n-0001c330: 2032 3032 312e 3433 2c2d 3636 362e 3239 2021.43,-666.29\n-0001c340: 2032 3134 372e 3536 2c2d 3531 382e 3936 2147.56,-518.96\n-0001c350: 2032 3135 372e 3239 2c2d 3530 372e 3620 2157.29,-507.6 \n-0001c360: 3231 3639 2e38 312c 2d34 3936 2e36 3520 2169.81,-496.65 \n-0001c370: 3231 3830 2e36 332c 2d34 3838 2e30 3522 2180.63,-488.05\"\n-0001c380: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-0001c390: 3d22 626c 6163 6b22 2073 7472 6f6b 653d =\"black\" stroke=\n-0001c3a0: 2262 6c61 636b 2220 706f 696e 7473 3d22 \"black\" points=\"\n-0001c3b0: 3231 3833 2e30 392c 2d34 3930 2e35 3720 2183.09,-490.57 \n-0001c3c0: 3231 3838 2e38 362c 2d34 3831 2e36 3920 2188.86,-481.69 \n-0001c3d0: 3231 3738 2e38 312c 2d34 3835 2e30 3320 2178.81,-485.03 \n-0001c3e0: 3231 3833 2e30 392c 2d34 3930 2e35 3722 2183.09,-490.57\"\n-0001c3f0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0001c400: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001c410: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-0001c420: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001c430: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0001c440: 6563 202d 2d3e 0a3c 6720 6964 3d22 6564 ec -->.<g id=\"ed\n-0001c450: 6765 3137 3222 2063 6c61 7373 3d22 6564 ge172\" class=\"ed\n-0001c460: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-0001c470: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001c480: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-0001c490: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001c4a0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n-0001c4b0: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c..\n-0001c5b0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-0001c630: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001c640: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-0001c650: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001c660: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-0001c670: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils....<\n-0001c830: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001c840: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001c850: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001c860: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001c870: 6373 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 cs_gmxlib -->..module_src_gr\n-0001c8b0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001c8c0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001c8d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001c8e0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-0001c8f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-0001caa0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n-0001cb20: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n-0001cb30: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n-0001cb40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001cb50: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-0001cb60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n-0001cc00: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001cc10: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001cc20: 706f 696e 7473 3d22 3130 3839 2e37 342c points=\"1089.74,\n-0001cc30: 2d37 3339 2e31 3220 3130 3937 2e30 352c -739.12 1097.05,\n-0001cc40: 2d37 3331 2e34 3520 3130 3836 2e35 352c -731.45 1086.55,\n-0001cc50: 2d37 3332 2e38 3920 3130 3839 2e37 342c -732.89 1089.74,\n-0001cc60: 2d37 3339 2e31 3222 2f3e 0a3c 2f67 3e0a -739.12\"/>..\n-0001cc70: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n-0001ccf0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001cd00: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001cd10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001cd20: 735f 6e62 6e78 6d3c 2f74 6974 6c65 3e0a s_nbnxm.\n-0001cd30: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-0001cf00: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-0001cf80: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n-0001cf90: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n-0001cfa0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001cfb0: 635f 6772 6f6d 6163 735f 6d64 7275 6e75 c_gromacs_mdrunu\n-0001cfc0: 7469 6c69 7479 3c2f 7469 746c 653e 0a3c tility.<\n-0001cfd0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001cfe0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001cff0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001d000: 6179 3d22 352c 3222 2064 3d22 4d31 3039 ay=\"5,2\" 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2667 743b 6d6f lator->mo\n-0001d380: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d390: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces....\n-0001d590: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n-0001d610: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001d620: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001d630: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d640: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n-0001d650: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-0001d780: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-0001d990: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001d9a0: 786c 6962 2623 3435 3b26 6774 3b6d 6f64 xlib->mod\n-0001d9b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001d9c0: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-0001d9d0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0001d9e0: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c 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726f e>module_src_gro\n-0001dbc0: 6d61 6373 5f67 6d78 6c69 6226 2334 353b macs_gmxlib-\n-0001dbd0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001dbe0: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n-0001dbf0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0001dc00: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0001dc10: 2223 6266 6266 6266 2220 643d 224d 3631 \"#bfbfbf\" d=\"M61\n-0001dc20: 372e 3239 2c2d 3935 2e30 3143 3535 312e 7.29,-95.01C551.\n-0001dc30: 3636 2c2d 3130 302e 3433 2034 3035 2e35 66,-100.43 405.5\n-0001dc40: 362c 2d31 3233 2e30 3720 3430 352e 3536 6,-123.07 405.56\n-0001dc50: 2c2d 3231 372e 3035 2034 3035 2e35 362c ,-217.05 405.56,\n-0001dc60: 2d34 3037 2e36 3620 3430 352e 3536 2c2d -407.66 405.56,-\n-0001dc70: 3430 372e 3636 2034 3035 2e35 362c 2d34 407.66 405.56,-4\n-0001dc80: 3037 2e36 3620 3430 352e 3536 2c2d 3437 07.66 405.56,-47\n-0001dc90: 352e 3135 2034 3133 2e36 2c2d 3530 362e 5.15 413.6,-506.\n-0001dca0: 3636 2034 3638 2e35 362c 2d35 3435 2e38 66 468.56,-545.8\n-0001dcb0: 3320 3539 352e 3032 2c2d 3633 352e 3937 3 595.02,-635.97\n-0001dcc0: 2036 3434 2e33 392c 2d36 3332 2e30 3120 644.39,-632.01 \n-0001dcd0: 3739 342e 3536 2c2d 3637 312e 3537 2038 794.56,-671.57 8\n-0001dce0: 3932 2e33 342c 2d36 3937 2e33 3320 3130 92.34,-697.33 10\n-0001dcf0: 3130 2e34 322c 2d37 3130 2e35 3720 3130 10.42,-710.57 10\n-0001dd00: 3734 2e35 342c 2d37 3136 2e33 3322 2f3e 74.54,-716.33\"/>\n-0001dd10: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-0001dd20: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n-0001dd30: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n-0001dd40: 3d22 3130 3734 2e34 372c 2d37 3139 2e38 =\"1074.47,-719.8\n-0001dd50: 3420 3130 3834 2e37 342c 2d37 3137 2e32 4 1084.74,-717.2\n-0001dd60: 3220 3130 3735 2e30 382c 2d37 3132 2e38 2 1075.08,-712.8\n-0001dd70: 3620 3130 3734 2e34 372c 2d37 3139 2e38 6 1074.47,-719.8\n-0001dd80: 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 4\"/>.</g>.<!-- m\n-0001dd90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001dda0: 735f 7461 626c 6573 202d 2d3e 0a3c 6720 s_tables -->.<g \n-0001ddb0: 6964 3d22 6e6f 6465 3432 2220 636c 6173 id=\"node42\" clas\n-0001ddc0: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n-0001ddd0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-0001dde0: 6163 735f 7461 626c 6573 3c2f 7469 746c acs_tables</titl\n-0001ddf0: 653e 0a3c 6720 6964 3d22 615f 6e6f 6465 e>.<g id=\"a_node\n-0001de00: 3432 223e 3c61 2078 6c69 6e6b 3a68 7265 42\"><a xlink:hre\n-0001de10: 663d 2267 726f 7570 5f5f 6d6f 6475 6c65 f=\"group__module\n-0001de20: 5f5f 7461 626c 6573 2e78 6874 6d6c 2220 __tables.xhtml\" \n-0001de30: 7461 7267 6574 3d22 5f74 6f70 2220 786c target=\"_top\" xl\n-0001de40: 696e 6b3a 7469 746c 653d 2274 6162 6c65 ink:title=\"table\n-0001de50: 7322 3e0a 3c65 6c6c 6970 7365 2066 696c s\">.<ellipse fil\n-0001de60: 6c3d 2223 6666 6534 6363 2220 7374 726f l=\"#ffe4cc\" stro\n-0001de70: 6b65 3d22 626c 6163 6b22 2063 783d 2232 ke=\"black\" cx=\"2\n-0001de80: 3330 392e 3536 2220 6379 3d22 2d39 322e 309.56\" cy=\"-92.\n-0001de90: 3331 2220 7278 3d22 3330 2e33 3122 2072 31\" rx=\"30.31\" r\n-0001dea0: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n-0001deb0: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n-0001dec0: 6964 646c 6522 2078 3d22 3233 3039 2e35 iddle\" x=\"2309.5\n-0001ded0: 3622 2079 3d22 2d38 392e 3831 2220 666f 6\" y=\"-89.81\" fo\n-0001dee0: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-0001def0: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-0001df00: 3130 2e30 3022 3e74 6162 6c65 733c 2f74 10.00\">tables</t\n-0001df10: 6578 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c ext>.</a>.</g>.<\n-0001df20: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-0001df30: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-0001df40: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n-0001df50: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n-0001df60: 626c 6573 202d 2d3e 0a3c 6720 6964 3d22 bles -->.<g id=\"\n-0001df70: 6564 6765 3139 3022 2063 6c61 7373 3d22 edge190\" class=\"\n-0001df80: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0001df90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001dfa0: 5f67 6d78 6c69 6226 2334 353b 2667 743b _gmxlib->\n-0001dfb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001dfc0: 6373 5f74 6162 6c65 733c 2f74 6974 6c65 cs_tables</title\n-0001dfd0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001dfe0: 6e65 2220 7374 726f 6b65 3d22 2332 6363 ne\" stroke=\"#2cc\n-0001dff0: 6332 3822 2073 7472 6f6b 652d 6461 7368 c28\" stroke-dash\n-0001e000: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-0001e010: 3638 302e 362c 2d39 322e 3331 4331 3230 680.6,-92.31C120\n-0001e020: 392e 3939 2c2d 3932 2e33 3120 3137 3339 9.99,-92.31 1739\n-0001e030: 2e33 392c 2d39 322e 3331 2032 3236 382e .39,-92.31 2268.\n-0001e040: 3739 2c2d 3932 2e33 3122 2f3e 0a3c 706f 79,-92.31\"/>.<po\n-0001e050: 6c79 676f 6e20 6669 6c6c 3d22 2332 6363 lygon fill=\"#2cc\n-0001e060: 6332 3822 2073 7472 6f6b 653d 2223 3263 c28\" stroke=\"#2c\n-0001e070: 6363 3238 2220 706f 696e 7473 3d22 3232 cc28\" points=\"22\n-0001e080: 3638 2e39 342c 2d39 352e 3831 2032 3237 68.94,-95.81 227\n-0001e090: 382e 3934 2c2d 3932 2e33 3120 3232 3638 8.94,-92.31 2268\n-0001e0a0: 2e39 342c 2d38 382e 3831 2032 3236 382e .94,-88.81 2268.\n-0001e0b0: 3934 2c2d 3935 2e38 3122 2f3e 0a3c 2f67 94,-95.81\"/>.</g\n-0001e0c0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-0001e0d0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-0001e0e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001e0f0: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n-0001e100: 6420 2d2d 3e0a 3c67 2069 643d 2265 6467 d -->.<g id=\"edg\n-0001e110: 6531 3838 2220 636c 6173 733d 2265 6467 e188\" class=\"edg\n-0001e120: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-0001e130: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001e140: 786c 6962 2623 3435 3b26 6774 3b6d 6f64 xlib->mod\n-0001e150: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001e160: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald......\n-0001e320: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0001e330: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-0001e340: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001e350: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-0001e360: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......module_\n-0001e5c0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-0001e5d0: 7065 7326 2334 353b 2667 743b 6d6f 6475 pes->modu\n-0001e5e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-0001e5f0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio..<\n-0001e740: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0001e750: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n-0001e760: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n-0001e770: 3130 3931 2e30 392c 2d31 3032 332e 3635 1091.09,-1023.65\n-0001e780: 2031 3130 312e 3537 2c2d 3130 3235 2e31 1101.57,-1025.1\n-0001e790: 3820 3130 3934 2e33 332c 2d31 3031 372e 8 1094.33,-1017.\n-0001e7a0: 3435 2031 3039 312e 3039 2c2d 3130 3233 45 1091.09,-1023\n-0001e7b0: 2e36 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d .65\"/>....\n+0001a9c0: 5f6d 6174 6820 2d2d 3e0a 3c67 2069 643d _math -->.<g id=\n+0001a9d0: 226e 6f64 6534 3422 2063 6c61 7373 3d22 \"node44\" class=\"\n+0001a9e0: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n+0001a9f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001aa00: 5f6d 6174 683c 2f74 6974 6c65 3e0a 3c65 _math..math\n+0001aac0: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ...\n+0001ab30: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001ab40: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+0001ab50: 7469 6c73 2623 3435 3b26 6774 3b6d 6f64 tils->mod\n+0001ab60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ab70: 6d61 7468 3c2f 7469 746c 653e 0a3c 7061 math......module_src_grom\n+0001ae30: 6163 735f 746f 706f 6c6f 6779 3c2f 7469 acs_topology..topolo\n+0001af00: 6779 3c2f 7465 7874 3e0a 3c2f 673e 0a3c gy..<\n+0001af10: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001af20: 726f 6d61 6373 5f74 6f70 6f6c 6f67 7926 romacs_topology&\n+0001af30: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001af40: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0001af50: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->..modu\n+0001af80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001af90: 6f70 6f6c 6f67 7926 2334 353b 2667 743b opology->\n+0001afa0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001afb0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+0001afc0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001afd0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0001afe0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0001aff0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001b000: 4d32 3236 302e 3537 2c2d 3936 392e 3839 M2260.57,-969.89\n+0001b010: 4332 3036 352e 3331 2c2d 3936 312e 3436 C2065.31,-961.46\n+0001b020: 2031 3135 352e 3037 2c2d 3932 322e 3136 1155.07,-922.16\n+0001b030: 2039 3335 2e33 372c 2d39 3132 2e36 3822 935.37,-912.68\"\n+0001b040: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001b050: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001b060: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+0001b070: 7473 3d22 3933 352e 3238 2c2d 3930 392e ts=\"935.28,-909.\n+0001b080: 3137 2039 3235 2e31 342c 2d39 3132 2e32 17 925.14,-912.2\n+0001b090: 3420 3933 342e 3938 2c2d 3931 362e 3137 4 934.98,-916.17\n+0001b0a0: 2039 3335 2e32 382c 2d39 3039 2e31 3722 935.28,-909.17\"\n+0001b0b0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0001b0c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b0d0: 746f 706f 6c6f 6779 2623 3435 3b26 6774 topology->\n+0001b0e0: 3b6d 6f64 756c 655f 7372 635f 7465 7374 ;module_src_test\n+0001b0f0: 7574 696c 7320 2d2d 3e0a 3c67 2069 643d utils -->.<g id=\n+0001b100: 2265 6467 6531 3639 2220 636c 6173 733d \"edge169\" class=\n+0001b110: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0001b120: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001b130: 735f 746f 706f 6c6f 6779 2623 3435 3b26 s_topology-&\n+0001b140: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n+0001b150: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n+0001b160: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+0001b230: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+0001b2b0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+0001b2c0: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+0001b2d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001b2e0: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n+0001b2f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001b300: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001b310: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0001b320: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0001b330: 643d 224d 3132 3436 2e30 332c 2d34 3135 d=\"M1246.03,-415\n+0001b340: 2e34 3643 3131 3933 2e30 322c 2d34 3234 .46C1193.02,-424\n+0001b350: 2e34 3520 3131 3132 2e39 392c 2d34 3430 .45 1112.99,-440\n+0001b360: 2e30 3620 3130 3836 2e35 362c 2d34 3536 .06 1086.56,-456\n+0001b370: 2e30 3920 3130 3733 2e31 322c 2d34 3634 .09 1073.12,-464\n+0001b380: 2e32 3420 3130 3736 2e30 312c 2d34 3733 .24 1076.01,-473\n+0001b390: 2e33 3620 3130 3633 2e35 362c 2d34 3832 .36 1063.56,-482\n+0001b3a0: 2e39 3620 3130 3132 2e37 332c 2d35 3232 .96 1012.73,-522\n+0001b3b0: 2e31 3420 3939 312e 3338 2c2d 3531 372e .14 991.38,-517.\n+0001b3c0: 3937 2039 3333 2e35 362c 2d35 3435 2e38 97 933.56,-545.8\n+0001b3d0: 3320 3738 332e 3839 2c2d 3631 372e 3934 3 783.89,-617.94\n+0001b3e0: 2036 3938 2e34 322c 2d35 3736 2e33 3220 698.42,-576.32 \n+0001b3f0: 3539 362e 3536 2c2d 3730 372e 3537 2035 596.56,-707.57 5\n+0001b400: 3735 2e36 342c 2d37 3334 2e35 3320 3538 75.64,-734.53 58\n+0001b410: 312e 3536 2c2d 3734 382e 3735 2035 3831 1.56,-748.75 581\n+0001b420: 2e35 362c 2d37 3832 2e38 3820 3538 312e .56,-782.88 581.\n+0001b430: 3536 2c2d 3834 372e 3735 2035 3831 2e35 56,-847.75 581.5\n+0001b440: 362c 2d38 3437 2e37 3520 3538 312e 3536 6,-847.75 581.56\n+0001b450: 2c2d 3834 372e 3735 2035 3831 2e35 362c ,-847.75 581.56,\n+0001b460: 2d38 3835 2e32 3520 3536 342e 3732 2c2d -885.25 564.72,-\n+0001b470: 3932 362e 3138 2035 3532 2e38 392c 2d39 926.18 552.89,-9\n+0001b480: 3530 2e33 222f 3e0a 3c70 6f6c 7967 6f6e 50.3\"/>.<polygon\n+0001b490: 2066 696c 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title>module_src\n+0001b580: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0001b590: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0001b5a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001b5b0: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+0001b5c0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+0001b760: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001b770: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+0001b780: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+0001b790: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001b7a0: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types...\n+0001b990: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n+0001ba10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ba20: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+0001ba30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001ba40: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n+0001ba50: 6173 7369 676e 6d65 6e74 3c2f 7469 746c assignment</titl\n+0001ba60: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001ba70: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+0001ba80: 2220 643d 224d 3132 3339 2e32 382c 2d33 \" d=\"M1239.28,-3\n+0001ba90: 3939 2e38 3243 3131 3239 2e35 332c 2d33 99.82C1129.53,-3\n+0001baa0: 3838 2e34 3420 3838 372e 3631 2c2d 3336 88.44 887.61,-36\n+0001bab0: 332e 3335 2037 3732 2e32 312c 2d33 3531 3.35 772.21,-351\n+0001bac0: 2e33 3922 2f3e 0a3c 706f 6c79 676f 6e20 .39\"/>.<polygon \n+0001bad0: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n+0001bae0: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n+0001baf0: 3737 322e 3433 2c2d 3334 372e 3839 2037 772.43,-347.89 7\n+0001bb00: 3632 2e31 322c 2d33 3530 2e33 3420 3737 62.12,-350.34 77\n+0001bb10: 312e 372c 2d33 3534 2e38 3520 3737 322e 1.7,-354.85 772.\n+0001bb20: 3433 2c2d 3334 372e 3839 222f 3e0a 3c2f 43,-347.89\"/>.</\n+0001bb30: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001bb40: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+0001bb50: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n+0001bb60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001bb70: 726f 6d61 6373 5f6d 6472 756e 202d 2d3e romacs_mdrun -->\n+0001bb80: 0a3c 6720 6964 3d22 6564 6765 3137 3722 .<g id=\"edge177\"\n+0001bb90: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001bba0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001bbb0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0001bbc0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0001bbd0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001bbe0: 6d61 6373 5f6d 6472 756e 3c2f 7469 746c macs_mdrun</titl\n+0001bbf0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001bc00: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+0001bc10: 2220 643d 224d 3132 3531 2e37 312c 2d34 \" d=\"M1251.71,-4\n+0001bc20: 3136 2e37 3143 3132 3034 2e36 382c 2d34 16.71C1204.68,-4\n+0001bc30: 3235 2e37 3420 3131 3238 2e32 312c 2d34 25.74 1128.21,-4\n+0001bc40: 3430 2e34 3720 3130 3632 2e35 362c 2d34 40.47 1062.56,-4\n+0001bc50: 3536 2e30 3920 3130 3537 2e32 342c 2d34 56.09 1057.24,-4\n+0001bc60: 3537 2e33 3620 3130 3531 2e35 392c 2d34 57.36 1051.59,-4\n+0001bc70: 3538 2e38 3220 3130 3436 2c2d 3436 302e 58.82 1046,-460.\n+0001bc80: 3239 222f 3e0a 3c70 6f6c 7967 6f6e 2066 29\"/>.<polygon f\n+0001bc90: 696c 6c3d 2272 6564 2220 7374 726f 6b65 ill=\"red\" stroke\n+0001bca0: 3d22 7265 6422 2070 6f69 6e74 733d 2231 =\"red\" points=\"1\n+0001bcb0: 3034 342e 3836 2c2d 3435 362e 3937 2031 044.86,-456.97 1\n+0001bcc0: 3033 362e 3038 2c2d 3436 322e 3839 2031 036.08,-462.89 1\n+0001bcd0: 3034 362e 3634 2c2d 3436 332e 3734 2031 046.64,-463.74 1\n+0001bce0: 3034 342e 3836 2c2d 3435 362e 3937 222f 044.86,-456.97\"/\n+0001bcf0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001bd00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001bd10: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+0001bd20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001bd30: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n+0001bd40: 645f 666f 7263 6573 202d 2d3e 0a3c 6720 d_forces -->.<g \n+0001bd50: 6964 3d22 6564 6765 3138 3022 2063 6c61 id=\"edge180\" cla\n+0001bd60: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0001bd70: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0001bd80: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+0001bd90: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+0001bda0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001bdb0: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces</\n+0001bdc0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001bdd0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001bde0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0001bdf0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+0001be00: 2064 3d22 4d31 3238 342e 3139 2c2d 3339 d=\"M1284.19,-39\n+0001be10: 332e 3335 4331 3236 352e 3239 2c2d 3337 3.35C1265.29,-37\n+0001be20: 322e 3838 2031 3232 362e 3237 2c2d 3333 2.88 1226.27,-33\n+0001be30: 302e 3520 3131 3933 2e35 362c 2d32 3934 0.5 1193.56,-294\n+0001be40: 2e33 3520 3131 3832 2e38 322c 2d32 3832 .35 1182.82,-282\n+0001be50: 2e34 3820 3131 3833 2e36 372c 2d32 3735 .48 1183.67,-275\n+0001be60: 2e30 3520 3131 3639 2e35 362c 2d32 3637 .05 1169.56,-267\n+0001be70: 2e34 3820 3130 3730 2e32 342c 2d32 3134 .48 1070.24,-214\n+0001be80: 2e32 3320 3130 3237 2e39 342c 2d32 3538 .23 1027.94,-258\n+0001be90: 2e36 3220 3931 382e 3536 2c2d 3233 312e .62 918.56,-231.\n+0001bea0: 3438 2038 3834 2e31 392c 2d32 3232 2e39 48 884.19,-222.9\n+0001beb0: 3520 3837 372e 3237 2c2d 3231 352e 3434 5 877.27,-215.44\n+0001bec0: 2038 3433 2e35 362c 2d32 3034 2e36 3120 843.56,-204.61 \n+0001bed0: 3830 312e 3031 2c2d 3139 302e 3934 2037 801.01,-190.94 7\n+0001bee0: 3531 2e38 362c 2d31 3737 2e31 3520 3731 51.86,-177.15 71\n+0001bef0: 372e 3339 2c2d 3136 372e 3822 2f3e 0a3c 7.39,-167.8\"/>.<\n+0001bf00: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0001bf10: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0001bf20: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0001bf30: 3731 382e 3139 2c2d 3136 342e 3339 2037 718.19,-164.39 7\n+0001bf40: 3037 2e36 332c 2d31 3635 2e31 3720 3731 07.63,-165.17 71\n+0001bf50: 362e 3337 2c2d 3137 312e 3135 2037 3138 6.37,-171.15 718\n+0001bf60: 2e31 392c 2d31 3634 2e33 3922 2f3e 0a3c .19,-164.39\"/>.<\n+0001bf70: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0001bf80: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+0001bf90: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+0001bfa0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001bfb0: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n+0001bfc0: 3e0a 3c67 2069 643d 2265 6467 6531 3739 >.<g id=\"edge179\n+0001bfd0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001bfe0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001bff0: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+0001c000: 7273 696d 756c 6174 6f72 2623 3435 3b26 rsimulator-&\n+0001c010: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001c020: 6f6d 6163 735f 6577 616c 643c 2f74 6974 omacs_ewald</tit\n+0001c030: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001c040: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+0001c050: 6422 2064 3d22 4d31 3236 342e 3434 2c2d d\" d=\"M1264.44,-\n+0001c060: 3431 382e 3438 4331 3234 302e 3337 2c2d 418.48C1240.37,-\n+0001c070: 3432 372e 3333 2031 3230 362e 3536 2c2d 427.33 1206.56,-\n+0001c080: 3434 302e 3835 2031 3137 382e 3536 2c2d 440.85 1178.56,-\n+0001c090: 3435 362e 3039 2031 3133 352e 3339 2c2d 456.09 1135.39,-\n+0001c0a0: 3437 392e 3539 2031 3132 352e 3436 2c2d 479.59 1125.46,-\n+0001c0b0: 3438 372e 3635 2031 3038 372e 3536 2c2d 487.65 1087.56,-\n+0001c0c0: 3531 382e 3936 2031 3037 322e 3139 2c2d 518.96 1072.19,-\n+0001c0d0: 3533 312e 3636 2031 3033 362e 342c 2d35 531.66 1036.4,-5\n+0001c0e0: 3636 2e35 3820 3130 3233 2e35 362c 2d35 66.58 1023.56,-5\n+0001c0f0: 3831 2e38 3320 3937 392e 3739 2c2d 3633 81.83 979.79,-63\n+0001c100: 332e 3832 2039 3637 2e35 322c 2d36 3437 3.82 967.52,-647\n+0001c110: 2e30 3820 3933 362e 3536 2c2d 3730 372e .08 936.56,-707.\n+0001c120: 3537 2039 3136 2e37 2c2d 3734 362e 3338 57 916.7,-746.38\n+0001c130: 2039 3031 2e34 382c 2d37 3935 2e31 2038 901.48,-795.1 8\n+0001c140: 3933 2e35 382c 2d38 3233 2e31 3122 2f3e 93.58,-823.11\"/>\n+0001c150: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+0001c160: 7265 6422 2073 7472 6f6b 653d 2272 6564 red\" stroke=\"red\n+0001c170: 2220 706f 696e 7473 3d22 3839 302e 3131 \" points=\"890.11\n+0001c180: 2c2d 3832 322e 3532 2038 3930 2e38 332c ,-822.52 890.83,\n+0001c190: 2d38 3333 2e30 3920 3839 362e 3836 2c2d -833.09 896.86,-\n+0001c1a0: 3832 342e 3338 2038 3930 2e31 312c 2d38 824.38 890.11,-8\n+0001c1b0: 3232 2e35 3222 2f3e 0a3c 2f67 3e0a 3c21 22.52\"/>.</g>.<!\n+0001c1c0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001c1d0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+0001c1e0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+0001c1f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c200: 735f 636f 6d70 6174 202d 2d3e 0a3c 6720 s_compat -->.<g \n+0001c210: 6964 3d22 6564 6765 3137 3622 2063 6c61 id=\"edge176\" cla\n+0001c220: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0001c230: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0001c240: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+0001c250: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+0001c260: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001c270: 5f63 6f6d 7061 743c 2f74 6974 6c65 3e0a _compat.\n+0001c280: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n+0001c480: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+0001c490: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+0001c4a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c4b0: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils......module_src_gro\n+0001c6f0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+0001c700: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+0001c710: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001c720: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+0001c730: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+0001c8b0: 0a3c 6720 6964 3d22 6564 6765 3137 3122 ..<\n+0001c8d0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001c8e0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0001c8f0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0001c900: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001c910: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib....\n+0001ca70: 0a3c 6720 6964 3d22 6564 6765 3137 3222 ..<\n+0001ca90: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001caa0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0001cab0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0001cac0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001cad0: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib...\n+0001cc80: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n+0001cd00: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+0001cd10: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+0001cd20: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001cd30: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n+0001cd40: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001cd50: 6c3d 226e 6f6e 6522 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6f72 2623 3435 3b26 6774 3b6d ulator->m\n+0001cf30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001cf40: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility</\n+0001cf50: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001cf60: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001cf70: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0001cf80: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+0001cf90: 2064 3d22 4d31 3334 382e 332c 2d34 3134 d=\"M1348.3,-414\n+0001cfa0: 2e35 3343 3134 3234 2e37 322c 2d34 3234 .53C1424.72,-424\n+0001cfb0: 2e38 3120 3135 3539 2e32 352c 2d34 3434 .81 1559.25,-444\n+0001cfc0: 2e32 3520 3135 3738 2e35 362c 2d34 3536 .25 1578.56,-456\n+0001cfd0: 2e30 3920 3135 3931 2e32 352c 2d34 3633 .09 1591.25,-463\n+0001cfe0: 2e38 3720 3135 3837 2e37 392c 2d34 3732 .87 1587.79,-472\n+0001cff0: 2e36 3920 3135 3938 2e35 362c 2d34 3832 .69 1598.56,-482\n+0001d000: 2e39 3620 3136 3131 2e33 352c 2d34 3935 .96 1611.35,-495\n+0001d010: 2e31 3620 3136 3237 2e35 342c 2d35 3036 .16 1627.54,-506\n+0001d020: 2e33 3420 3136 3431 2e33 322c 2d35 3134 .34 1641.32,-514\n+0001d030: 2e38 3922 2f3e 0a3c 706f 6c79 676f 6e20 .89\"/>.<polygon \n+0001d040: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+0001d050: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+0001d060: 706f 696e 7473 3d22 3136 3339 2e36 2c2d points=\"1639.6,-\n+0001d070: 3531 372e 3934 2031 3634 392e 3937 2c2d 517.94 1649.97,-\n+0001d080: 3532 302e 3120 3136 3433 2e32 322c 2d35 520.1 1643.22,-5\n+0001d090: 3131 2e39 3420 3136 3339 2e36 2c2d 3531 11.94 1639.6,-51\n+0001d0a0: 372e 3934 222f 3e0a 3c2f 673e 0a3c 212d 7.94\"/>.</g>.<!-\n+0001d0b0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0001d0c0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+0001d0d0: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+0001d0e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d0f0: 5f70 756c 6c69 6e67 202d 2d3e 0a3c 6720 _pulling -->.<g \n+0001d100: 6964 3d22 6564 6765 3137 3422 2063 6c61 id=\"edge174\" cla\n+0001d110: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0001d120: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0001d130: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n+0001d140: 6c61 746f 7226 2334 353b 2667 743b 6d6f lator->mo\n+0001d150: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d160: 5f70 756c 6c69 6e67 3c2f 7469 746c 653e _pulling\n+0001d170: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+0001d1f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+0001d260: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n+0001d2e0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+0001d2f0: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+0001d300: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001d310: 6772 6f6d 6163 735f 7261 6e64 6f6d 3c2f gromacs_random</\n+0001d320: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001d330: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001d340: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n+0001d350: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001d360: 3d22 4d31 3331 312e 3533 2c2d 3339 332e =\"M1311.53,-393.\n+0001d370: 3531 4331 3333 342e 3832 2c2d 3337 362e 51C1334.82,-376.\n+0001d380: 3438 2031 3338 302e 3038 2c2d 3334 352e 48 1380.08,-345.\n+0001d390: 3832 2031 3432 332e 3536 2c2d 3333 302e 82 1423.56,-330.\n+0001d3a0: 3335 2031 3532 332e 3131 2c2d 3239 342e 35 1523.11,-294.\n+0001d3b0: 3932 2031 3535 362e 3939 2c2d 3332 332e 92 1556.99,-323.\n+0001d3c0: 3437 2031 3635 382e 3536 2c2d 3239 342e 47 1658.56,-294.\n+0001d3d0: 3335 2031 3737 312e 3037 2c2d 3236 322e 35 1771.07,-262.\n+0001d3e0: 3039 2031 3839 362e 332c 2d31 3939 2e39 09 1896.3,-199.9\n+0001d3f0: 3820 3139 3531 2e31 392c 2d31 3731 2e33 8 1951.19,-171.3\n+0001d400: 3322 2f3e 0a3c 706f 6c79 676f 6e20 6669 3\"/>.<polygon fi\n+0001d410: 6c6c 3d22 626c 6163 6b22 2073 7472 6f6b ll=\"black\" strok\n+0001d420: 653d 2262 6c61 636b 2220 706f 696e 7473 e=\"black\" points\n+0001d430: 3d22 3139 3533 2e30 372c 2d31 3734 2e33 =\"1953.07,-174.3\n+0001d440: 2031 3936 302e 3239 2c2d 3136 362e 3535 1960.29,-166.55\n+0001d450: 2031 3934 392e 3831 2c2d 3136 382e 3120 1949.81,-168.1 \n+0001d460: 3139 3533 2e30 372c 2d31 3734 2e33 222f 1953.07,-174.3\"/\n+0001d470: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001d480: 6c65 5f73 7263 5f67 726f 6d61 6373 5f75 le_src_gromacs_u\n+0001d490: 7469 6c69 7479 2623 3435 3b26 6774 3b6d tility->m\n+0001d4a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001d4b0: 735f 636f 6d70 6174 202d 2d3e 0a3c 6720 s_compat -->.<g \n+0001d4c0: 6964 3d22 6564 6765 3138 3722 2063 6c61 id=\"edge187\" cla\n+0001d4d0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0001d4e0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0001d4f0: 6d61 6373 5f75 7469 6c69 7479 2623 3435 macs_utility-\n+0001d500: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001d510: 6772 6f6d 6163 735f 636f 6d70 6174 3c2f gromacs_compat</\n+0001d520: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001d530: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001d540: 2223 3238 3266 6363 2220 643d 224d 3237 \"#282fcc\" d=\"M27\n+0001d550: 312e 3231 2c2d 3130 3837 2e32 3243 3234 1.21,-1087.22C24\n+0001d560: 332e 3039 2c2d 3130 3638 2e36 2031 3838 3.09,-1068.6 188\n+0001d570: 2e35 362c 2d31 3032 352e 3736 2031 3838 .56,-1025.76 188\n+0001d580: 2e35 362c 2d39 3733 2e34 3920 3138 382e .56,-973.49 188.\n+0001d590: 3536 2c2d 3937 332e 3439 2031 3838 2e35 56,-973.49 188.5\n+0001d5a0: 362c 2d39 3733 2e34 3920 3138 382e 3536 6,-973.49 188.56\n+0001d5b0: 2c2d 3430 352e 3636 2031 3838 2e35 362c ,-405.66 188.56,\n+0001d5c0: 2d32 3639 2e30 3420 3637 382e 3434 2c2d -269.04 678.44,-\n+0001d5d0: 3138 342e 3631 2038 3236 2e36 312c 2d31 184.61 826.61,-1\n+0001d5e0: 3632 2e31 3922 2f3e 0a3c 706f 6c79 676f 62.19\"/>.<polygo\n+0001d5f0: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+0001d600: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001d610: 2220 706f 696e 7473 3d22 3832 372e 332c \" points=\"827.3,\n+0001d620: 2d31 3635 2e36 3320 3833 362e 3637 2c2d -165.63 836.67,-\n+0001d630: 3136 302e 3639 2038 3236 2e32 372c 2d31 160.69 826.27,-1\n+0001d640: 3538 2e37 3120 3832 372e 332c 2d31 3635 58.71 827.3,-165\n+0001d650: 2e36 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d .63\"/>.</g>.<!--\n+0001d660: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0001d670: 6163 735f 7574 696c 6974 7926 2334 353b acs_utility-\n+0001d680: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001d690: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+0001d6a0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+0001d6b0: 3138 3622 2063 6c61 7373 3d22 6564 6765 186\" class=\"edge\n+0001d6c0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0001d6d0: 5f73 7263 5f67 726f 6d61 6373 5f75 7469 _src_gromacs_uti\n+0001d6e0: 6c69 7479 2623 3435 3b26 6774 3b6d 6f64 lity->mod\n+0001d6f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001d700: 6770 755f 7574 696c 733c 2f74 6974 6c65 gpu_utils</title\n+0001d710: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0001d720: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+0001d730: 6662 6622 2064 3d22 4d32 3936 2e36 382c fbf\" d=\"M296.68,\n+0001d740: 2d31 3038 352e 3243 3330 362e 3236 2c2d -1085.2C306.26,-\n+0001d750: 3130 3736 2e31 3620 3332 312e 3235 2c2d 1076.16 321.25,-\n+0001d760: 3130 3633 2e36 3520 3333 342e 352c 2d31 1063.65 334.5,-1\n+0001d770: 3035 332e 3536 222f 3e0a 3c70 6f6c 7967 053.56\"/>.<polyg\n+0001d780: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+0001d790: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+0001d7a0: 6622 2070 6f69 6e74 733d 2233 3336 2e39 f\" points=\"336.9\n+0001d7b0: 342c 2d31 3035 362e 3131 2033 3432 2e38 4,-1056.11 342.8\n+0001d7c0: 382c 2d31 3034 372e 3333 2033 3332 2e37 8,-1047.33 332.7\n+0001d7d0: 372c 2d31 3035 302e 3439 2033 3336 2e39 7,-1050.49 336.9\n+0001d7e0: 342c 2d31 3035 362e 3131 222f 3e0a 3c2f 4,-1056.11\"/>.</\n+0001d7f0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001d800: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0001d810: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0001d820: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+0001d830: 786d 202d 2d3e 0a3c 6720 6964 3d22 6564 xm -->.<g id=\"ed\n+0001d840: 6765 3138 3822 2063 6c61 7373 3d22 6564 ge188\" class=\"ed\n+0001d850: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0001d860: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+0001d870: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+0001d880: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d890: 5f6e 626e 786d 3c2f 7469 746c 653e 0a3c _nbnxm.<\n+0001d8a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001d8b0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0001d8c0: 224d 3936 372e 3634 2c2d 3238 322e 3937 \"M967.64,-282.97\n+0001d8d0: 4338 3838 2e30 322c 2d32 3835 2e38 3220 C888.02,-285.82 \n+0001d8e0: 3730 302e 3331 2c2d 3239 352e 3937 2036 700.31,-295.97 6\n+0001d8f0: 3437 2e35 362c 2d33 3330 2e33 3520 3436 47.56,-330.35 46\n+0001d900: 332e 3532 2c2d 3435 302e 3239 2034 3531 3.52,-450.29 451\n+0001d910: 2e38 362c 2d35 3830 2e32 3420 3438 352e .86,-580.24 485.\n+0001d920: 3536 2c2d 3739 372e 3331 2034 3930 2e30 56,-797.31 490.0\n+0001d930: 362c 2d38 3236 2e32 3920 3439 312e 3437 6,-826.29 491.47\n+0001d940: 2c2d 3833 342e 3437 2035 3035 2e35 362c ,-834.47 505.56,\n+0001d950: 2d38 3630 2e31 3820 3531 352e 3537 2c2d -860.18 515.57,-\n+0001d960: 3837 382e 3434 2035 3236 2e35 382c 2d38 878.44 526.58,-8\n+0001d970: 3737 2e33 3920 3533 352e 3536 2c2d 3839 77.39 535.56,-89\n+0001d980: 362e 3138 2035 3433 2e35 312c 2d39 3132 6.18 543.51,-912\n+0001d990: 2e38 3320 3534 372e 3235 2c2d 3933 332e .83 547.25,-933.\n+0001d9a0: 3439 2035 3437 2e35 382c 2d39 3438 2e39 49 547.58,-948.9\n+0001d9b0: 3522 2f3e 0a3c 706f 6c79 676f 6e20 6669 5\"/>.....mo\n+0001da90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001daa0: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n+0001dab0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001dac0: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n+0001dad0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001dae0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0001daf0: 6662 6662 6622 2064 3d22 4d39 3733 2e33 fbfbf\" d=\"M973.3\n+0001db00: 362c 2d32 3733 2e33 3543 3933 342e 322c 6,-273.35C934.2,\n+0001db10: 2d32 3634 2e36 3520 3836 332e 3838 2c2d -264.65 863.88,-\n+0001db20: 3234 382e 3433 2038 3034 2e35 362c 2d32 248.43 804.56,-2\n+0001db30: 3331 2e34 3820 3731 382e 3633 2c2d 3230 31.48 718.63,-20\n+0001db40: 362e 3932 2036 3936 2e37 382c 2d32 3031 6.92 696.78,-201\n+0001db50: 2e31 3820 3631 332e 3536 2c2d 3136 382e .18 613.56,-168.\n+0001db60: 3631 2035 3635 2e35 322c 2d31 3439 2e38 61 565.52,-149.8\n+0001db70: 3120 3531 312e 3339 2c2d 3132 342e 3233 1 511.39,-124.23\n+0001db80: 2034 3738 2e36 342c 2d31 3038 2e32 3522 478.64,-108.25\"\n+0001db90: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001dba0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+0001dbb0: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+0001dbc0: 7473 3d22 3438 302e 3132 2c2d 3130 352e ts=\"480.12,-105.\n+0001dbd0: 3037 2034 3639 2e36 2c2d 3130 332e 3831 07 469.6,-103.81\n+0001dbe0: 2034 3737 2e30 332c 2d31 3131 2e33 3620 477.03,-111.36 \n+0001dbf0: 3438 302e 3132 2c2d 3130 352e 3037 222f 480.12,-105.07\"/\n+0001dc00: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001dc10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+0001dc20: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+0001dc30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001dc40: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->.<g \n+0001dc50: 6964 3d22 6564 6765 3139 3022 2063 6c61 id=\"edge190\" cla\n+0001dc60: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0001dc70: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0001dc80: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+0001dc90: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001dca0: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n+0001dcb0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001dcc0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001dcd0: 2223 6266 6266 6266 2220 643d 224d 3938 \"#bfbfbf\" d=\"M98\n+0001dce0: 372e 3331 2c2d 3239 332e 3031 4339 3539 7.31,-293.01C959\n+0001dcf0: 2e37 382c 2d33 3038 2e30 3420 3930 332e .78,-308.04 903.\n+0001dd00: 3432 2c2d 3333 352e 3438 2038 3534 2e35 42,-335.48 854.5\n+0001dd10: 362c 2d33 3537 2e32 3220 3831 362e 3333 6,-357.22 816.33\n+0001dd20: 2c2d 3337 342e 3233 2037 3930 2e38 312c ,-374.23 790.81,\n+0001dd30: 2d33 3538 2e34 3320 3736 372e 3536 2c2d -358.43 767.56,-\n+0001dd40: 3339 332e 3232 2037 3630 2e39 322c 2d34 393.22 760.92,-4\n+0001dd50: 3033 2e31 3520 3736 352e 3238 2c2d 3430 03.15 765.28,-40\n+0001dd60: 382e 3337 2037 3637 2e35 362c 2d34 3230 8.37 767.56,-420\n+0001dd70: 2e30 3920 3830 352e 3337 2c2d 3631 342e .09 805.37,-614.\n+0001dd80: 3533 2038 3936 2e37 352c 2d36 3338 2e38 53 896.75,-638.8\n+0001dd90: 3720 3933 342e 3536 2c2d 3833 332e 3331 7 934.56,-833.31\n+0001dda0: 2039 3336 2e38 342c 2d38 3435 2e30 3320 936.84,-845.03 \n+0001ddb0: 3933 382e 3436 2c2d 3834 382e 3839 2039 938.46,-848.89 9\n+0001ddc0: 3334 2e35 362c 2d38 3630 2e31 3820 3933 34.56,-860.18 93\n+0001ddd0: 302e 3632 2c2d 3837 312e 3539 2039 3232 0.62,-871.59 922\n+0001dde0: 2e37 362c 2d38 3832 2e33 3620 3931 342e .76,-882.36 914.\n+0001ddf0: 3434 2c2d 3839 302e 3833 222f 3e0a 3c70 44,-890.83\"/>.<p\n+0001de00: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+0001de10: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+0001de20: 6662 6662 6622 2070 6f69 6e74 733d 2239 fbfbf\" points=\"9\n+0001de30: 3132 2e30 342c 2d38 3838 2e32 3820 3930 12.04,-888.28 90\n+0001de40: 372e 3039 2c2d 3839 372e 3634 2039 3136 7.09,-897.64 916\n+0001de50: 2e38 2c2d 3839 332e 3431 2039 3132 2e30 .8,-893.41 912.0\n+0001de60: 342c 2d38 3838 2e32 3822 2f3e 0a3c 2f67 4,-888.28\"/>.</g\n+0001de70: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0001de80: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0001de90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001dea0: 7372 635f 6772 6f6d 6163 735f 696d 6420 src_gromacs_imd \n+0001deb0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+0001dec0: 3938 2220 636c 6173 733d 2265 6467 6522 98\" class=\"edge\"\n+0001ded0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0001dee0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0001def0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+0001df00: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n+0001df10: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d......modu\n+0001e080: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+0001e090: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+0001e0a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001e0b0: 5f6d 6472 756e 3c2f 7469 746c 653e 0a3c _mdrun.<\n+0001e0c0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001e0d0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001e0e0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001e0f0: 6179 3d22 352c 3222 2064 3d22 4d31 3033 ay=\"5,2\" d=\"M103\n+0001e100: 382e 3634 2c2d 3238 342e 3339 4331 3036 8.64,-284.39C106\n+0001e110: 392e 3735 2c2d 3238 382e 3539 2031 3131 9.75,-288.59 111\n+0001e120: 322e 3935 2c2d 3239 392e 3920 3131 3333 2.95,-299.9 1133\n+0001e130: 2e35 362c 2d33 3330 2e33 3520 3131 3636 .56,-330.35 1166\n+0001e140: 2e39 2c2d 3337 392e 3631 2031 3038 362e .9,-379.61 1086.\n+0001e150: 3933 2c2d 3433 312e 3833 2031 3033 392e 93,-431.83 1039.\n+0001e160: 3735 2c2d 3435 352e 3522 2f3e 0a3c 706f 75,-455.5\"/>.\n+0001e1e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+0001e400: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001e410: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n+0001e420: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e430: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n+0001e440: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module\n+0001e870: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+0001e880: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n+0001e890: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001e8a0: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib.....<\n-0001eb50: 6720 6964 3d22 6564 6765 3139 3522 2063 g id=\"edge195\" c\n-0001eb60: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001eb80: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n-0001eb90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001eba0: 635f 6772 6f6d 6163 735f 6577 616c 643c c_gromacs_ewald<\n-0001ebb0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n-0001ece0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-0001ed50: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-0001ed60: 7970 6573 2623 3435 3b26 6774 3b6d 6f64 ypes->mod\n-0001ed70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ed80: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib.....<\n-0001ef50: 6720 6964 3d22 6564 6765 3139 3322 2063 g id=\"edge193\" c\n-0001ef60: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001ef80: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n-0001ef90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001efa0: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n-0001efb0: 645f 666f 7263 6573 5f61 7768 3c2f 7469 d_forces_awh....<\n-0001f0c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001f0d0: 726f 6d61 6373 5f61 6e61 6c79 7369 7364 romacs_analysisd\n-0001f0e0: 6174 6126 2334 353b 2667 743b 6d6f 6475 ata->modu\n-0001f0f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-0001f100: 696c 6569 6f20 2d2d 3e0a 3c67 2069 643d ileio -->..m\n-0001f130: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f140: 735f 616e 616c 7973 6973 6461 7461 2623 s_analysisdata&#\n-0001f150: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001f160: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-0001f170: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...<\n-0001f260: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...m\n-0001f2d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f2e0: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n-0001f2f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f300: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n-0001f310: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0001f320: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n-0001f330: 6422 2064 3d22 4d39 3739 2e35 332c 2d32 d\" d=\"M979.53,-2\n-0001f340: 3236 2e37 3943 3130 3437 2e33 382c 2d32 26.79C1047.38,-2\n-0001f350: 3437 2e38 3320 3132 3335 2e34 362c 2d33 47.83 1235.46,-3\n-0001f360: 3036 2e31 3620 3133 3136 2e30 382c 2d33 06.16 1316.08,-3\n-0001f370: 3331 2e31 3622 2f3e 0a3c 706f 6c79 676f 31.16\"/>.<polygo\n-0001f380: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n-0001f390: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n-0001f3a0: 3d22 3133 3135 2e32 332c 2d33 3334 2e35 =\"1315.23,-334.5\n-0001f3b0: 3620 3133 3235 2e38 322c 2d33 3334 2e31 6 1325.82,-334.1\n-0001f3c0: 3820 3133 3137 2e33 312c 2d33 3237 2e38 8 1317.31,-327.8\n-0001f3d0: 3820 3133 3135 2e32 332c 2d33 3334 2e35 8 1315.23,-334.5\n-0001f3e0: 3622 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6\"/>.</g>.<!-- m\n-0001f3f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f400: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n-0001f410: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f420: 6373 5f64 6f6d 6465 6320 2d2d 3e0a 3c67 cs_domdec -->.<g\n-0001f430: 2069 643d 2265 6467 6532 3031 2220 636c id=\"edge201\" cl\n-0001f440: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-0001f450: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0001f460: 6f6d 6163 735f 6e62 6e78 6d26 2334 353b omacs_nbnxm-\n-0001f470: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001f480: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n-0001f490: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001f4a0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001f4b0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-0001f4c0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-0001f4d0: 643d 224d 3935 352e 3139 2c2d 3233 312e d=\"M955.19,-231.\n-0001f4e0: 3438 4339 3530 2e38 322c 2d32 3533 2e35 48C950.82,-253.5\n-0001f4f0: 3520 3933 352e 3536 2c2d 3330 312e 3136 5 935.56,-301.16\n-0001f500: 2039 3335 2e35 362c 2d33 3432 2e37 3920 935.56,-342.79 \n-0001f510: 3933 352e 3536 2c2d 3430 372e 3636 2039 935.56,-407.66 9\n-0001f520: 3335 2e35 362c 2d34 3037 2e36 3620 3933 35.56,-407.66 93\n-0001f530: 352e 3536 2c2d 3430 372e 3636 2039 3335 5.56,-407.66 935\n-0001f540: 2e35 362c 2d34 3639 2e34 3320 3931 382e .56,-469.43 918.\n-0001f550: 3734 2c2d 3439 322e 3838 2039 3530 2e35 74,-492.88 950.5\n-0001f560: 362c 2d35 3435 2e38 3320 3936 352e 3233 6,-545.83 965.23\n-0001f570: 2c2d 3537 302e 3234 2039 3838 2e37 362c ,-570.24 988.76,\n-0001f580: 2d35 3537 2e35 2031 3030 332e 3536 2c2d -557.5 1003.56,-\n-0001f590: 3538 312e 3833 2031 3031 332e 3233 2c2d 581.83 1013.23,-\n-0001f5a0: 3539 372e 3733 2031 3031 342e 3937 2c2d 597.73 1014.97,-\n-0001f5b0: 3631 392e 3034 2031 3031 332e 3037 2c2d 619.04 1013.07,-\n-0001f5c0: 3633 342e 3933 222f 3e0a 3c70 6f6c 7967 634.93\"/>.<polyg\n-0001f5d0: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n-0001f5e0: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n-0001f5f0: 6322 2070 6f69 6e74 733d 2231 3030 392e c\" points=\"1009.\n-0001f600: 3539 2c2d 3633 342e 3436 2031 3031 312e 59,-634.46 1011.\n-0001f610: 3232 2c2d 3634 342e 3933 2031 3031 362e 22,-644.93 1016.\n-0001f620: 3438 2c2d 3633 352e 3733 2031 3030 392e 48,-635.73 1009.\n-0001f630: 3539 2c2d 3633 342e 3436 222f 3e0a 3c2f 59,-634.46\"/>.</\n-0001f640: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-0001f650: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-0001f660: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001f670: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-0001f680: 7574 696c 7320 2d2d 3e0a 3c67 2069 643d utils -->.<g id=\n-0001f690: 2265 6467 6531 3938 2220 636c 6173 733d \"edge198\" class=\n-0001f6a0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0001f6b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f6c0: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n-0001f6d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f6e0: 6373 5f67 7075 5f75 7469 6c73 3c2f 7469 cs_gpu_utils</ti\n-0001f6f0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001f700: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-0001f710: 6564 2220 643d 224d 3938 352e 3339 2c2d ed\" d=\"M985.39,-\n-0001f720: 3232 322e 3639 4331 3036 342e 3437 2c2d 222.69C1064.47,-\n-0001f730: 3233 322e 3636 2031 3237 342e 3135 2c2d 232.66 1274.15,-\n-0001f740: 3236 302e 3438 2031 3336 372e 3136 2c2d 260.48 1367.16,-\n-0001f750: 3237 332e 3322 2f3e 0a3c 706f 6c79 676f 273.3\"/>.<polygo\n-0001f760: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n-0001f770: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n-0001f780: 3d22 3133 3636 2e37 332c 2d32 3736 2e37 =\"1366.73,-276.7\n-0001f790: 3720 3133 3737 2e31 312c 2d32 3734 2e36 7 1377.11,-274.6\n-0001f7a0: 3720 3133 3637 2e36 392c 2d32 3639 2e38 7 1367.69,-269.8\n-0001f7b0: 3420 3133 3636 2e37 332c 2d32 3736 2e37 4 1366.73,-276.7\n-0001f7c0: 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 7\"/>.</g>.<!-- m\n-0001f7d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f7e0: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n-0001f7f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f800: 6373 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 cs_gmxlib -->.<g\n-0001f810: 2069 643d 2265 6467 6532 3033 2220 636c id=\"edge203\" cl\n-0001f820: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-0001f830: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0001f840: 6f6d 6163 735f 6e62 6e78 6d26 2334 353b omacs_nbnxm-\n-0001f850: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001f860: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n-0001f870: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001f880: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001f890: 2362 6662 6662 6622 2064 3d22 4d39 3530 #bfbfbf\" d=\"M950\n-0001f8a0: 2e34 342c 2d32 3034 2e36 3443 3934 342e .44,-204.64C944.\n-0001f8b0: 3039 2c2d 3138 372e 3537 2039 3330 2e32 09,-187.57 930.2\n-0001f8c0: 322c 2d31 3537 2e32 2039 3037 2e35 362c 2,-157.2 907.56,\n-0001f8d0: 2d31 3431 2e37 3420 3837 322e 3636 2c2d -141.74 872.66,-\n-0001f8e0: 3131 372e 3932 2037 3533 2e32 382c 2d31 117.92 753.28,-1\n-0001f8f0: 3033 2e32 3620 3638 392e 352c 2d39 362e 03.26 689.5,-96.\n-0001f900: 3934 222f 3e0a 3c70 6f6c 7967 6f6e 2066 94\"/>.<polygon f\n-0001f910: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-0001f920: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n-0001f930: 6f69 6e74 733d 2236 3839 2e36 382c 2d39 oints=\"689.68,-9\n-0001f940: 332e 3434 2036 3739 2e33 392c 2d39 352e 3.44 679.39,-95.\n-0001f950: 3936 2036 3839 2e30 312c 2d31 3030 2e34 96 689.01,-100.4\n-0001f960: 3120 3638 392e 3638 2c2d 3933 2e34 3422 1 689.68,-93.44\"\n-0001f970: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0001f980: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001f990: 6e62 6e78 6d26 2334 353b 2667 743b 6d6f nbnxm->mo\n-0001f9a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001f9b0: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->.<g \n-0001f9c0: 6964 3d22 6564 6765 3139 3922 2063 6c61 id=\"edge199\" cla\n-0001f9d0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0001f9e0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0001f9f0: 6d61 6373 5f6e 626e 786d 2623 3435 3b26 macs_nbnxm-&\n-0001fa00: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001fa10: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n-0001fa20: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001fa30: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001fa40: 7265 6422 2064 3d22 4d39 3533 2e36 342c red\" d=\"M953.64,\n-0001fa50: 2d32 3331 2e37 3143 3935 312e 3534 2c2d -231.71C951.54,-\n-0001fa60: 3236 312e 3833 2039 3436 2e35 362c 2d33 261.83 946.56,-3\n-0001fa70: 3430 2e31 3520 3934 362e 3536 2c2d 3430 40.15 946.56,-40\n-0001fa80: 352e 3636 2039 3436 2e35 362c 2d34 3730 5.66 946.56,-470\n-0001fa90: 2e35 3320 3934 362e 3536 2c2d 3437 302e .53 946.56,-470.\n-0001faa0: 3533 2039 3436 2e35 362c 2d34 3730 2e35 53 946.56,-470.5\n-0001fab0: 3320 3934 362e 3536 2c2d 3532 342e 3738 3 946.56,-524.78\n-0001fac0: 2031 3035 382e 3837 2c2d 3635 322e 3231 1058.87,-652.21\n-0001fad0: 2031 3130 332e 3535 2c2d 3730 302e 3736 1103.55,-700.76\n-0001fae0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0001faf0: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" 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6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001fbf0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-0001fc00: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n-0001fc10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001fc20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001fc30: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001fc40: 6179 3d22 352c 3222 2064 3d22 4d39 3835 ay=\"5,2\" d=\"M985\n-0001fc50: 2e39 382c 2d32 3134 2e35 3243 3130 3233 .98,-214.52C1023\n-0001fc60: 2e37 352c 2d32 3131 2e39 2031 3038 382e .75,-211.9 1088.\n-0001fc70: 3537 2c2d 3230 372e 3736 2031 3134 342e 57,-207.76 1144.\n-0001fc80: 3536 2c2d 3230 342e 3631 2031 3439 312e 56,-204.61 1491.\n-0001fc90: 3133 2c2d 3138 352e 3120 3139 3037 2e38 13,-185.1 1907.8\n-0001fca0: 2c2d 3136 352e 3535 2032 3036 302e 3639 ,-165.55 2060.69\n-0001fcb0: 2c2d 3135 382e 3732 222f 3e0a 3c70 6f6c ,-158.72\"/>..<\n-0001fd30: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-0001fda0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n-0001fdb0: 626e 786d 2623 3435 3b26 6774 3b6d 6f64 bnxm->mod\n-0001fdc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001fdd0: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald...\n-0001ff30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n-0001ffa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ffb0: 6e62 6e78 6d26 2334 353b 2667 743b 6d6f nbnxm->mo\n-0001ffc0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ffd0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-0001ffe0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001fff0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00020000: 2220 643d 224d 3935 312e 3134 2c2d 3233 \" d=\"M951.14,-23\n-00020010: 312e 3539 4339 3337 2e34 382c 2d32 3630 1.59C937.48,-260\n-00020020: 2e38 3420 3839 352e 3536 2c2d 3333 362e .84 895.56,-336.\n-00020030: 3335 2038 3935 2e35 362c 2d34 3035 2e36 35 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3938 2e37 3922 2f3e 0a3c 706f 1,-898.79\"/>.\n-000201a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modul\n-00020220: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00020230: 7275 6e75 7469 6c69 7479 2623 3435 3b26 runutility-&\n-00020240: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00020250: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-00020260: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......modul\n-00020430: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00020440: 7275 6e75 7469 6c69 7479 2623 3435 3b26 runutility-&\n-00020450: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00020460: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio</ti\n-00020470: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00020480: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00020490: 6266 6266 6266 2220 643d 224d 3838 322e bfbfbf\" d=\"M882.\n-000204a0: 3832 2c2d 3739 372e 3137 4339 3030 2e30 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6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000205a0: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n-000205b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000205c0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-000205d0: 7265 202d 2d3e 0a3c 6720 6964 3d22 6564 re -->.<g id=\"ed\n-000205e0: 6765 3231 3122 2063 6c61 7373 3d22 6564 ge211\" class=\"ed\n-000205f0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00020600: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00020610: 6472 756e 7574 696c 6974 7926 2334 353b drunutility-\n-00020620: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00020630: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n-00020640: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00020650: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00020660: 3d22 2362 6662 6662 6622 2064 3d22 4d39 =\"#bfbfbf\" d=\"M9\n-00020670: 3032 2e34 362c 2d37 3732 2e39 3543 3932 02.46,-772.95C92\n-00020680: 342e 3234 2c2d 3736 342e 3520 3935 342e 4.24,-764.5 954.\n-00020690: 3732 2c2d 3735 312e 3039 2039 3738 2e35 72,-751.09 978.5\n-000206a0: 362c 2d37 3334 2e34 3420 3939 322e 3434 6,-734.44 992.44\n-000206b0: 2c2d 3732 342e 3735 2039 3931 2e39 332c ,-724.75 991.93,\n-000206c0: 2d37 3137 2e36 3120 3130 3035 2e35 362c -717.61 1005.56,\n-000206d0: 2d37 3037 2e35 3720 3130 3333 2e30 392c -707.57 1033.09,\n-000206e0: 2d36 3837 2e32 3920 3130 3434 2e33 312c -687.29 1044.31,\n-000206f0: 2d36 3839 2e32 3820 3130 3733 2e35 362c -689.28 1073.56,\n-00020700: 2d36 3731 2e35 3720 3131 3537 2e39 372c -671.57 1157.97,\n-00020710: 2d36 3230 2e34 3620 3131 3835 2e30 362c -620.46 1185.06,\n-00020720: 2d36 3133 2e38 3420 3132 3536 2e35 362c -613.84 1256.56,\n-00020730: 2d35 3435 2e38 3320 3132 3832 2e30 332c -545.83 1282.03,\n-00020740: 2d35 3231 2e36 2031 3238 372e 3832 2c2d -521.6 1287.82,-\n-00020750: 3531 332e 3837 2031 3330 342e 3536 2c2d 513.87 1304.56,-\n-00020760: 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6d61 module_src_groma\n-00020850: 6373 5f6d 6472 756e 202d 2d3e 0a3c 6720 cs_mdrun -->.<g \n-00020860: 6964 3d22 6564 6765 3231 3022 2063 6c61 id=\"edge210\" cla\n-00020870: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00020880: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00020890: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-000208a0: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n-000208b0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-000208c0: 756e 3c2f 7469 746c 653e 0a3c 7061 7468 un......mod\n-00020aa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00020ab0: 6d64 7275 6e75 7469 6c69 7479 2623 3435 mdrunutility-\n-00020ac0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00020ad0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n-00020ae0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00020af0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00020b00: 2223 6266 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41.27,-103.94 60\n-00020bf0: 372e 3632 2c2d 3937 2e31 3522 2f3e 0a3c 7.62,-97.15\"/>.<\n-00020c00: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00020c10: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00020c20: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00020c30: 3630 382e 3132 2c2d 3130 302e 3632 2036 608.12,-100.62 6\n-00020c40: 3137 2e37 322c 2d39 362e 3134 2036 3037 17.72,-96.14 607\n-00020c50: 2e34 322c 2d39 332e 3635 2036 3038 2e31 .42,-93.65 608.1\n-00020c60: 322c 2d31 3030 2e36 3222 2f3e 0a3c 2f67 2,-100.62\"/>.</g\n-00020c70: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-00020c80: 635f 6772 6f6d 6163 735f 6d64 7275 6e75 c_gromacs_mdrunu\n-00020c90: 7469 6c69 7479 2623 3435 3b26 6774 3b6d tility->m\n-00020ca0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00020cb0: 735f 6d64 7479 7065 7320 2d2d 3e0a 3c67 s_mdtypes -->.<g\n-00020cc0: 2069 643d 2265 6467 6532 3038 2220 636c id=\"edge208\" cl\n-00020cd0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00020ce0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00020cf0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-00020d00: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n-00020d10: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00020d20: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types....<\n-00020e10: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00020e20: 726f 6d61 6373 5f66 6674 2623 3435 3b26 romacs_fft-&\n-00020e30: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00020e40: 6f6d 6163 735f 6861 7264 7761 7265 202d omacs_hardware -\n-00020e50: 2d3e 0a3c 6720 6964 3d22 6564 6765 3231 ->.\n-00020e70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00020e80: 7263 5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n-00020e90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00020ea0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-00020eb0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re.....\n-00020ff0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00021000: 7263 5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n-00021010: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00021020: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n-00021030: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils...\n-00021160: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n-000213d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000213e0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-000213f0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00021400: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-00021410: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00021420: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00021430: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00021440: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00021450: 2220 643d 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99.53 1013.02,-6\n-00021540: 3139 2e35 3920 3130 3131 2e35 352c 2d36 19.59 1011.55,-6\n-00021550: 3334 2e35 3522 2f3e 0a3c 706f 6c79 676f 34.55\"/>.<polygo\n-00021560: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n-00021570: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00021580: 2220 706f 696e 7473 3d22 3130 3038 2e30 \" points=\"1008.0\n-00021590: 332c 2d36 3334 2e34 3920 3130 3130 2e31 3,-634.49 1010.1\n-000215a0: 332c 2d36 3434 2e38 3720 3130 3134 2e39 3,-644.87 1014.9\n-000215b0: 362c 2d36 3335 2e34 3420 3130 3038 2e30 6,-635.44 1008.0\n-000215c0: 332c 2d36 3334 2e34 3922 2f3e 0a3c 2f67 3,-634.49\"/>.</g\n-000215d0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-000215e0: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n-000215f0: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-00021600: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00021610: 6373 5f67 7075 5f75 7469 6c73 202d 2d3e cs_gpu_utils -->\n-00021620: 0a3c 6720 6964 3d22 6564 6765 3231 3422 .<g id=\"edge214\"\n-00021630: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00021640: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00021650: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00021660: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-00021670: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00021680: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n-00021690: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000216a0: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n-000216b0: 6422 2064 3d22 4d32 3037 332e 3234 2c2d d\" d=\"M2073.24,-\n-000216c0: 3136 302e 3331 4331 3939 392e 332c 2d31 160.31C1999.3,-1\n-000216d0: 3637 2e31 3620 3138 3532 2e30 362c 2d31 67.16 1852.06,-1\n-000216e0: 3832 2e33 3420 3137 3238 2e35 362c 2d32 82.34 1728.56,-2\n-000216f0: 3034 2e36 3120 3136 3237 2e38 322c 2d32 04.61 1627.82,-2\n-00021700: 3232 2e37 3820 3135 3131 2e30 392c 2d32 22.78 1511.09,-2\n-00021710: 3533 2e30 3420 3134 3531 2e36 382c 2d32 53.04 1451.68,-2\n-00021720: 3639 2e31 3122 2f3e 0a3c 706f 6c79 676f 69.11\"/>.<polygo\n-00021730: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n-00021740: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n-00021750: 3d22 3134 3530 2e36 392c 2d32 3635 2e37 =\"1450.69,-265.7\n-00021760: 3520 3134 3431 2e39 352c 2d32 3731 2e37 5 1441.95,-271.7\n-00021770: 3520 3134 3532 2e35 322c 2d32 3732 2e35 5 1452.52,-272.5\n-00021780: 3120 3134 3530 2e36 392c 2d32 3635 2e37 1 1450.69,-265.7\n-00021790: 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 5\"/>.</g>.<!-- m\n-000217a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000217b0: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n-000217c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000217d0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-000217e0: 6220 2d2d 3e0a 3c67 2069 643d 2265 6467 b -->.<g id=\"edg\n-000217f0: 6532 3139 2220 636c 6173 733d 2265 6467 e219\" class=\"edg\n-00021800: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00021810: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-00021820: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n-00021830: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00021840: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n-00021850: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00021860: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00021870: 2362 6662 6662 6622 2064 3d22 4d32 3037 #bfbfbf\" d=\"M207\n-00021880: 302e 3734 2c2d 3135 322e 3132 4331 3834 0.74,-152.12C184\n-00021890: 322e 3639 2c2d 3134 322e 3638 2039 3030 2.69,-142.68 900\n-000218a0: 2e34 332c 2d31 3033 2e37 3220 3639 302e .43,-103.72 690.\n-000218b0: 3235 2c2d 3935 2e30 3322 2f3e 0a3c 706f 25,-95.03\"/>.<po\n-000218c0: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n-000218d0: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n-000218e0: 6266 6266 2220 706f 696e 7473 3d22 3639 bfbf\" points=\"69\n-000218f0: 302e 312c 2d39 312e 3532 2036 3739 2e39 0.1,-91.52 679.9\n-00021900: 362c 2d39 342e 3620 3638 392e 3831 2c2d 6,-94.6 689.81,-\n-00021910: 3938 2e35 3120 3639 302e 312c 2d39 312e 98.51 690.1,-91.\n-00021920: 3532 222f 3e0a 3c2f 673e 0a3c 212d 2d20 52\"/>.</g>.<!-- \n-00021930: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00021940: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-00021950: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00021960: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00021970: 7065 7320 2d2d 3e0a 3c67 2069 643d 2265 pes -->.<g id=\"e\n-00021980: 6467 6532 3136 2220 636c 6173 733d 2265 dge216\" class=\"e\n-00021990: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-000219a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000219b0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-000219c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000219d0: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-000219e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modu\n-00021b90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-00021ba0: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n-00021bb0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00021bc0: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n-00021bd0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00021be0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00021bf0: 7265 6422 2064 3d22 4d32 3037 312e 3239 red\" d=\"M2071.29\n-00021c00: 2c2d 3135 382e 3632 4331 3932 392e 3832 ,-158.62C1929.82\n-00021c10: 2c2d 3136 352e 3336 2031 3531 302e 382c ,-165.36 1510.8,\n-00021c20: 2d31 3835 2e30 3120 3131 3632 2e35 362c -185.01 1162.56,\n-00021c30: 2d32 3034 2e36 3120 3131 3035 2e33 372c -204.61 1105.37,\n-00021c40: 2d32 3037 2e38 3320 3130 3338 2e39 372c -207.83 1038.97,\n-00021c50: 2d32 3132 2e30 3820 3939 362e 3733 2c2d -212.08 996.73,-\n-00021c60: 3231 342e 3639 222f 3e0a 3c70 6f6c 7967 214.69\"/>.<polyg\n-00021c70: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n-00021c80: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n-00021c90: 733d 2239 3936 2e33 2c2d 3231 312e 3231 s=\"996.3,-211.21\n-00021ca0: 2039 3836 2e35 332c 2d32 3135 2e33 3120 986.53,-215.31 \n-00021cb0: 3939 362e 3732 2c2d 3231 382e 3139 2039 996.72,-218.19 9\n-00021cc0: 3936 2e33 2c2d 3231 312e 3231 222f 3e0a 96.3,-211.21\"/>.\n-00021cd0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00021ce0: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n-00021cf0: 7465 645f 666f 7263 6573 2623 3435 3b26 ted_forces-&\n-00021d00: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00021d10: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-00021d20: 7479 202d 2d3e 0a3c 6720 6964 3d22 6564 ty -->.<g id=\"ed\n-00021d30: 6765 3232 3022 2063 6c61 7373 3d22 6564 ge220\" class=\"ed\n-00021d40: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00021d50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-00021d60: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n-00021d70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00021d80: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-00021d90: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity......m\n-00021fc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00021fd0: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n-00021fe0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00021ff0: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n-00022000: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s...\n-00022100: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n-00022180: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-00022190: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000221a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-000221b0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......module_src_gr\n-00022460: 6f6d 6163 735f 7461 626c 6573 2623 3435 omacs_tables-\n-00022470: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00022480: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio.\n-00022590: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....\n-00022670: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00022680: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n-00022690: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000226a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6473 _src_gromacs_mds\n-000226b0: 7061 6e3c 2f74 6974 6c65 3e0a 3c70 6174 pan.....\n-00022810: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00022820: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n-00022830: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00022840: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 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romacs_gpu_utils\n-00022e30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n-00022fa0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00022fb0: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n-00022fc0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00022fd0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00022fe0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n-00023160: 0a3c 6720 6964 3d22 6564 6765 3233 3022 ..<\n-00023180: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00023190: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n-000231a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000231b0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-000231c0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.....<\n-00023310: 6720 6964 3d22 6564 6765 3233 3122 2063 g id=\"edge231\" c\n-00023320: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00023340: 726f 6d61 6373 5f65 7761 6c64 2623 3435 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3835 2e36 3422 1501.59,-885.64\"\n-00023820: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....\n+0001e9c0: 6373 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 cs_gmxlib -->.<g\n+0001e9d0: 2069 643d 2265 6467 6531 3932 2220 636c id=\"edge192\" cl\n+0001e9e0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001e9f0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001ea00: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0001ea10: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001ea20: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n+0001ea30: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001ea40: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001ea50: 2223 6266 6266 6266 2220 643d 224d 3130 \"#bfbfbf\" d=\"M10\n+0001ea60: 3335 2e35 312c 2d32 3837 2e33 4331 3133 35.51,-287.3C113\n+0001ea70: 352e 3339 2c2d 3330 342e 3433 2031 3433 5.39,-304.43 143\n+0001ea80: 362e 3638 2c2d 3335 382e 3634 2031 3436 6.68,-358.64 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5f73 g>.<!-- module_s\n+0001ee30: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0001ee40: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0001ee50: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+0001ee60: 756e 7574 696c 6974 7920 2d2d 3e0a 3c67 unutility -->.<g\n+0001ee70: 2069 643d 2265 6467 6531 3933 2220 636c id=\"edge193\" cl\n+0001ee80: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001ee90: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001eea0: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0001eeb0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001eec0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n+0001eed0: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity......module\n+0001f0b0: 5f73 7263 5f67 726f 6d61 6373 5f74 696d _src_gromacs_tim\n+0001f0c0: 696e 673c 2f74 6974 6c65 3e0a 3c65 6c6c ing..t\n+0001f180: 696d 696e 673c 2f74 6578 743e 0a3c 2f67 iming....mod\n+0001f200: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001f210: 7469 6d69 6e67 2623 3435 3b26 6774 3b6d timing->m\n+0001f220: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001f230: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n+0001f240: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0001f250: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+0001f260: 6662 6622 2064 3d22 4d39 3236 2e38 382c fbf\" d=\"M926.88,\n+0001f270: 2d39 3539 2e34 3643 3932 302e 3233 2c2d -959.46C920.23,-\n+0001f280: 3935 312e 3231 2039 3131 2e32 362c 2d39 951.21 911.26,-9\n+0001f290: 3430 2e30 3620 3930 332e 3537 2c2d 3933 40.06 903.57,-93\n+0001f2a0: 302e 3522 2f3e 0a3c 706f 6c79 676f 6e20 0.5\"/>.<polygon \n+0001f2b0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+0001f2c0: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n+0001f2d0: 706f 696e 7473 3d22 3930 362e 3232 2c2d points=\"906.22,-\n+0001f2e0: 3932 382e 3231 2038 3937 2e32 322c 2d39 928.21 897.22,-9\n+0001f2f0: 3232 2e36 3220 3930 302e 3736 2c2d 3933 22.62 900.76,-93\n+0001f300: 322e 3620 3930 362e 3232 2c2d 3932 382e 2.6 906.22,-928.\n+0001f310: 3231 222f 3e0a 3c2f 673e 0a3c 212d 2d20 21\"/>.</g>.<!-- \n+0001f320: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001f330: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+0001f340: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001f350: 6163 735f 6e62 6e78 6d20 2d2d 3e0a 3c67 acs_nbnxm -->.<g\n+0001f360: 2069 643d 2265 6467 6532 3036 2220 636c id=\"edge206\" cl\n+0001f370: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001f380: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001f390: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n+0001f3a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001f3b0: 726f 6d61 6373 5f6e 626e 786d 3c2f 7469 romacs_nbnxm</ti\n+0001f3c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001f3d0: 226e 6f6e 6522 2073 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6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+0001f5b0: 7265 202d 2d3e 0a3c 6720 6964 3d22 6564 re -->.<g id=\"ed\n+0001f5c0: 6765 3231 3222 2063 6c61 7373 3d22 6564 ge212\" class=\"ed\n+0001f5d0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0001f5e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001f5f0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+0001f600: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001f610: 6861 7264 7761 7265 3c2f 7469 746c 653e hardware\n+0001f620: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_grom\n+0001f7f0: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n+0001f800: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001f810: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+0001f820: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n+0001fab0: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+0001fac0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001fad0: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes......m\n+0001fcb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001fcc0: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n+0001fcd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001fce0: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n+0001fcf0: 6d69 6373 3c2f 7469 746c 653e 0a3c 7061 mics......mod\n+0001fe60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001fe70: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+0001fe80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001fe90: 5f69 6d64 3c2f 7469 746c 653e 0a3c 7061 _imd..\n+0001ff90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n+0001ffe0: 0a3c 6720 6964 3d22 6564 6765 3231 3322 ..<\n+00020000: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00020010: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n+00020020: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00020030: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n+00020040: 5f66 6f72 6365 733c 2f74 6974 6c65 3e0a _forces.\n+00020050: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+00020140: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+000201b0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+000201c0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+000201d0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+000201e0: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld......\n+00020420: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00020430: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+00020440: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00020450: 7263 5f67 726f 6d61 6373 5f63 6f6d 7061 rc_gromacs_compa\n+00020460: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t..\n+000204d0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....mo\n+000205b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000205c0: 5f6d 646c 6962 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5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00020b40: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+00020b50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020b60: 676d 786c 6962 3c2f 7469 746c 653e 0a3c gmxlib.<\n+00020b70: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00020b80: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00020b90: 2220 643d 224d 3939 322e 3332 2c2d 3233 \" d=\"M992.32,-23\n+00020ba0: 302e 3338 4339 3738 2e37 352c 2d32 3339 0.38C978.75,-239\n+00020bb0: 2e39 3520 3935 362e 3434 2c2d 3235 342e .95 956.44,-254.\n+00020bc0: 3137 2039 3337 2e35 362c 2d32 3637 2e34 17 937.56,-267.4\n+00020bd0: 3820 3932 312e 3533 2c2d 3237 382e 3738 8 921.53,-278.78\n+00020be0: 2039 3138 2e32 352c 2d32 3832 2e35 3820 918.25,-282.58 \n+00020bf0: 3930 322e 3536 2c2d 3239 342e 3335 2038 902.56,-294.35 8\n+00020c00: 3732 2e38 312c 2d33 3136 2e36 3620 3738 72.81,-316.66 78\n+00020c10: 342e 3338 2c2d 3336 302e 3036 2037 3637 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756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00021c70: 676d 786c 6962 2623 3435 3b26 6774 3b6d gmxlib->m\n+00021c80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00021c90: 735f 6d64 7479 7065 7320 2d2d 3e0a 3c67 s_mdtypes -->.<g\n+00021ca0: 2069 643d 2265 6467 6532 3232 2220 636c id=\"edge222\" cl\n+00021cb0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00021cc0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00021cd0: 6f6d 6163 735f 676d 786c 6962 2623 3435 omacs_gmxlib-\n+00021ce0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00021cf0: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+00021d00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00021d10: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00021d20: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00021d30: 3130 342e 3133 2c2d 3739 372e 3243 3130 104.13,-797.2C10\n+00021d40: 3933 2e34 342c 2d38 3133 2e38 3920 3130 93.44,-813.89 10\n+00021d50: 3732 2e31 382c 2d38 3433 2e35 2031 3034 72.18,-843.5 104\n+00021d60: 362e 3536 2c2d 3836 302e 3138 2031 3031 6.56,-860.18 101\n+00021d70: 312e 3732 2c2d 3838 322e 3837 2039 3635 1.72,-882.87 965\n+00021d80: 2e37 322c 2d38 3935 2e33 3620 3933 322e .72,-895.36 932.\n+00021d90: 3137 2c2d 3930 312e 3935 222f 3e0a 3c70 17,-901.95\"/>.<p\n+00021da0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00021db0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+00021dc0: 6662 6662 6622 2070 6f69 6e74 733d 2239 fbfbf\" points=\"9\n+00021dd0: 3331 2e33 372c 2d38 3938 2e35 3420 3932 31.37,-898.54 92\n+00021de0: 322e 3138 2c2d 3930 332e 3831 2039 3332 2.18,-903.81 932\n+00021df0: 2e36 362c 2d39 3035 2e34 3220 3933 312e .66,-905.42 931.\n+00021e00: 3337 2c2d 3839 382e 3534 222f 3e0a 3c2f 37,-898.54\"/>.</\n+00021e10: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00021e20: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+00021e30: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+00021e40: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+00021e50: 6c64 202d 2d3e 0a3c 6720 6964 3d22 6564 ld -->.<g id=\"ed\n+00021e60: 6765 3232 3322 2063 6c61 7373 3d22 6564 ge223\" class=\"ed\n+00021e70: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00021e80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00021e90: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n+00021ea0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00021eb0: 5f65 7761 6c64 3c2f 7469 746c 653e 0a3c _ewald.<\n+00021ec0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00021ed0: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+00021ee0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00021ef0: 6179 3d22 352c 3222 2064 3d22 4d31 3038 ay=\"5,2\" d=\"M108\n+00021f00: 372e 3339 2c2d 3739 322e 3732 4331 3034 7.39,-792.72C104\n+00021f10: 372e 3538 2c2d 3830 342e 3237 2039 3638 7.58,-804.27 968\n+00021f20: 2e35 332c 2d38 3235 2e37 3620 3932 322e .53,-825.76 922.\n+00021f30: 362c 2d38 3337 2e35 3322 2f3e 0a3c 706f 6,-837.53\"/>.....modul\n+00022020: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00022030: 786c 6962 2623 3435 3b26 6774 3b6d 6f64 xlib->mod\n+00022040: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022050: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib..<\n+000221c0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+000221d0: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+000221e0: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+000221f0: 3937 362e 3135 2c2d 3233 352e 3338 2039 976.15,-235.38 9\n+00022200: 3833 2e32 2c2d 3232 372e 3437 2039 3732 83.2,-227.47 972\n+00022210: 2e37 362c 2d32 3239 2e32 3520 3937 362e .76,-229.25 976.\n+00022220: 3135 2c2d 3233 352e 3338 222f 3e0a 3c2f 15,-235.38\"/>....mod\n+000222a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000222b0: 676d 786c 6962 2623 3435 3b26 6774 3b6d gmxlib->m\n+000222c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000222d0: 735f 7461 626c 6573 3c2f 7469 746c 653e s_tables\n+000222e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n+000224a0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+000224b0: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n+000224c0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000224d0: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types......module_src_gro\n+000226b0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n+000226c0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000226d0: 726f 6d61 6373 5f63 6f6d 7061 743c 2f74 romacs_compat..\n+00022850: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+000228c0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+00022910: 3c67 2069 643d 2265 6467 6532 3331 2220 .module_src_\n+00022940: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n+00022950: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00022960: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+00022970: 7273 696d 756c 6174 6f72 3c2f 7469 746c rsimulator......module_src_grom\n+00022b30: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+00022b40: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00022b50: 6f6d 6163 735f 6d64 7370 616e 3c2f 7469 omacs_mdspan.....\n+00022d20: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00022d30: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00022d40: 6f26 2334 353b 2667 743b 6d6f 6475 6c65 o->module\n+00022d50: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00022d60: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......modul\n+00022f50: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00022f60: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n+00022f70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022f80: 7472 616a 6563 746f 7279 3c2f 7469 746c trajectory</titl\n+00022f90: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00022fa0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00022fb0: 6266 6266 2220 643d 224d 3139 3038 2e38 bfbf\" d=\"M1908.8\n+00022fc0: 372c 2d36 3538 2e30 3143 3139 3535 2e31 7,-658.01C1955.1\n+00022fd0: 352c 2d36 3538 2e31 3720 3230 3530 2e31 5,-658.17 2050.1\n+00022fe0: 2c2d 3635 322e 3538 2032 3131 332e 3536 ,-652.58 2113.56\n+00022ff0: 2c2d 3630 382e 3720 3232 3631 2e32 2c2d ,-608.7 2261.2,-\n+00023000: 3530 362e 3631 2032 3237 332e 3636 2c2d 506.61 2273.66,-\n+00023010: 3235 352e 3933 2032 3237 332e 392c 2d31 255.93 2273.9,-1\n+00023020: 3739 222f 3e0a 3c70 6f6c 7967 6f6e 2066 79\"/>.<polygon f\n+00023030: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+00023040: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n+00023050: 6f69 6e74 733d 2232 3237 372e 342c 2d31 oints=\"2277.4,-1\n+00023060: 3738 2e39 3420 3232 3733 2e38 362c 2d31 78.94 2273.86,-1\n+00023070: 3638 2e39 3520 3232 3730 2e34 2c2d 3137 68.95 2270.4,-17\n+00023080: 382e 3936 2032 3237 372e 342c 2d31 3738 8.96 2277.4,-178\n+00023090: 2e39 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d .94\"/>.</g>.<!--\n+000230a0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+000230b0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+000230c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000230d0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+000230e0: 7479 202d 2d3e 0a3c 6720 6964 3d22 6564 ty -->.<g id=\"ed\n+000230f0: 6765 3233 3022 2063 6c61 7373 3d22 6564 ge230\" class=\"ed\n+00023100: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00023110: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00023120: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+00023130: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00023140: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+00023150: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00023160: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00023170: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00023180: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00023190: 643d 224d 3138 3733 2e33 392c 2d36 3435 d=\"M1873.39,-645\n+000231a0: 2e33 3243 3138 3636 2e35 322c 2d36 3238 .32C1866.52,-628\n+000231b0: 2e36 3720 3138 3537 2e32 362c 2d35 3938 .67 1857.26,-598\n+000231c0: 2e35 2031 3833 372e 3536 2c2d 3538 312e .5 1837.56,-581.\n+000231d0: 3833 2031 3830 362e 3138 2c2d 3535 352e 83 1806.18,-555.\n+000231e0: 3238 2031 3736 312e 3432 2c2d 3534 332e 28 1761.42,-543.\n+000231f0: 3220 3137 3236 2e30 362c 2d35 3337 2e37 2 1726.06,-537.7\n+00023200: 3522 2f3e 0a3c 706f 6c79 676f 6e20 6669 5\"/>.<polygon fi\n+00023210: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+00023220: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+00023230: 696e 7473 3d22 3137 3236 2e32 382c 2d35 ints=\"1726.28,-5\n+00023240: 3334 2e32 3420 3137 3135 2e38 392c 2d35 34.24 1715.89,-5\n+00023250: 3336 2e33 3220 3137 3235 2e33 312c 2d35 36.32 1725.31,-5\n+00023260: 3431 2e31 3720 3137 3236 2e32 382c 2d35 41.17 1726.28,-5\n+00023270: 3334 2e32 3422 2f3e 0a3c 2f67 3e0a 3c21 34.24\"/>.</g>.<!\n+00023280: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00023290: 6f6d 6163 735f 6669 6c65 696f 2623 3435 omacs_fileio-\n+000232a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000232b0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n+000232c0: 666f 7263 6573 5f61 7768 202d 2d3e 0a3c forces_awh -->.<\n+000232d0: 6720 6964 3d22 6564 6765 3232 3722 2063 g id=\"edge227\" c\n+000232e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+000232f0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00023300: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n+00023310: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00023320: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00023330: 5f66 6f72 6365 735f 6177 683c 2f74 6974 _forces_awh</tit\n+00023340: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00023350: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00023360: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00023370: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00023380: 224d 3138 3935 2e31 392c 2d36 3436 2e32 \"M1895.19,-646.2\n+00023390: 3543 3139 3131 2e33 382c 2d36 3335 2e39 5C1911.38,-635.9\n+000233a0: 3320 3139 3338 2e32 392c 2d36 3230 2e34 3 1938.29,-620.4\n+000233b0: 3120 3139 3539 2e30 312c 2d36 3039 2e34 1 1959.01,-609.4\n+000233c0: 3122 2f3e 0a3c 706f 6c79 676f 6e20 6669 1\"/>.<polygon fi\n+000233d0: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+000233e0: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+000233f0: 696e 7473 3d22 3139 3630 2e37 382c 2d36 ints=\"1960.78,-6\n+00023400: 3132 2e34 3320 3139 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6f6e 2066 696c 6c3d 2223 ....modul\n+00023680: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00023690: 7275 6e75 7469 6c69 7479 2623 3435 3b26 runutility-&\n+000236a0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000236b0: 6f6d 6163 735f 6861 7264 7761 7265 3c2f omacs_hardware</\n+000236c0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000236d0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000236e0: 2223 6266 6266 6266 2220 643d 224d 3136 \"#bfbfbf\" d=\"M16\n+000236f0: 3831 2e35 2c2d 3531 382e 3937 4331 3638 81.5,-518.97C168\n+00023700: 392e 3332 2c2d 3530 392e 3539 2031 3639 9.32,-509.59 169\n+00023710: 392e 3634 2c2d 3439 362e 3133 2031 3730 9.64,-496.13 170\n+00023720: 362e 3536 2c2d 3438 322e 3936 2031 3733 6.56,-482.96 173\n+00023730: 362e 3732 2c2d 3432 352e 3533 2031 3735 6.72,-425.53 175\n+00023740: 332e 3536 2c2d 3430 392e 3635 2031 3735 3.56,-409.65 175\n+00023750: 332e 3536 2c2d 3334 342e 3739 2031 3735 3.56,-344.79 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635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-000252e0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-000252f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-00025300: 616e 646f 6d20 2d2d 3e0a 3c67 2069 643d andom -->.<g id=\n-00025310: 2265 6467 6532 3439 2220 636c 6173 733d \"edge249\" class=\n-00025320: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00025330: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00025340: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n-00025350: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00025360: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random</title\n-00025370: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00025380: 6e65 2220 7374 726f 6b65 3d22 626c 6163 ne\" stroke=\"blac\n-00025390: 6b22 2073 7472 6f6b 652d 6461 7368 6172 k\" stroke-dashar\n-000253a0: 7261 793d 2235 2c32 2220 643d 224d 3135 ray=\"5,2\" d=\"M15\n-000253b0: 3235 2e35 2c2d 3930 372e 3033 4331 3630 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756e 7574 696c romacs_mdrunutil\n+00023ad0: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n+00023ae0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00023af0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00023b00: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00023b10: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00023b20: 2220 643d 224d 3136 3237 2e39 392c 2d35 \" d=\"M1627.99,-5\n+00023b30: 3338 2e33 3243 3135 3132 2e36 362c 2d35 38.32C1512.66,-5\n+00023b40: 3532 2e37 3320 3131 3836 2e30 392c 2d36 52.73 1186.09,-6\n+00023b50: 3030 2e37 3420 3933 362e 3536 2c2d 3730 00.74 936.56,-70\n+00023b60: 372e 3537 2038 3838 2e33 2c2d 3732 382e 7.57 888.3,-728.\n+00023b70: 3233 2038 3631 2e39 352c 2d37 3234 2e34 23 861.95,-724.4\n+00023b80: 3920 3833 362e 3536 2c2d 3737 302e 3434 9 836.56,-770.44\n+00023b90: 2038 3137 2e30 372c 2d38 3035 2e37 3220 817.07,-805.72 \n+00023ba0: 3833 322e 3539 2c2d 3832 332e 3633 2038 832.59,-823.63 8\n+00023bb0: 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module_src_groma\n+000240c0: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n+000240d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000240e0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+000240f0: 6662 6622 2064 3d22 4d31 3731 372e 312c fbf\" d=\"M1717.1,\n+00024100: 2d35 3334 2e39 3443 3137 3538 2e31 342c -534.94C1758.14,\n+00024110: 2d35 3338 2e34 3220 3138 3136 2e39 372c -538.42 1816.97,\n+00024120: 2d35 3439 2e31 3820 3138 3535 2e35 362c -549.18 1855.56,\n+00024130: 2d35 3831 2e38 3320 3138 3731 2e35 342c -581.83 1871.54,\n+00024140: 2d35 3935 2e33 3520 3138 3830 2e36 352c -595.35 1880.65,\n+00024150: 2d36 3137 2e37 3620 3138 3833 2e39 312c -617.76 1883.91,\n+00024160: 2d36 3334 2e36 3222 2f3e 0a3c 706f 6c79 -634.62\"/>.<poly\n+00024170: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00024180: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00024190: 6266 2220 706f 696e 7473 3d22 3138 3830 bf\" 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lib...<\n+00025550: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+000255c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+000255d0: 7761 7026 2334 353b 2667 743b 6d6f 6475 wap->modu\n+000255e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000255f0: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib....<\n+00025770: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00025780: 726f 6d61 6373 5f73 7761 7026 2334 353b romacs_swap-\n+00025790: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000257a0: 726f 6d61 6373 5f66 696c 6569 6f20 2d2d romacs_fileio --\n+000257b0: 3e0a 3c67 2069 643d 2265 6467 6532 3438 >..\n+000257d0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000257e0: 635f 6772 6f6d 6163 735f 7377 6170 2623 c_gromacs_swap&#\n+000257f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00025800: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+00025810: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modu\n-00025bf0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00025c00: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n-00025c10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00025c20: 7472 616a 6563 746f 7279 3c2f 7469 746c trajectory</titl\n-00025c30: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00025c40: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-00025c50: 6266 6266 2220 643d 224d 3135 3235 2e37 bfbf\" d=\"M1525.7\n-00025c60: 2c2d 3930 372e 3839 4331 3631 322e 3938 ,-907.89C1612.98\n-00025c70: 2c2d 3930 352e 3320 3138 3737 2e38 322c ,-905.3 1877.82,\n-00025c80: 2d38 3934 2e37 2031 3935 352e 3536 2c2d -894.7 1955.56,-\n-00025c90: 3836 302e 3138 2031 3937 312e 3932 2c2d 860.18 1971.92,-\n-00025ca0: 3835 322e 3932 2031 3937 312e 372c 2d38 852.92 1971.7,-8\n-00025cb0: 3434 2e36 3420 3139 3835 2e35 362c 2d38 44.64 1985.56,-8\n-00025cc0: 3333 2e33 3120 3139 3938 2e35 342c 2d38 33.31 1998.54,-8\n-00025cd0: 3232 2e37 2032 3031 332e 3531 2c2d 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id=\"edg\n-00025dc0: 6532 3434 2220 636c 6173 733d 2265 6467 e244\" class=\"edg\n-00025dd0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00025de0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00025df0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-00025e00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00025e10: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00025e20: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00025e30: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00025e40: 224d 3134 3735 2e37 372c 2d39 3030 2e37 \"M1475.77,-900.7\n-00025e50: 3843 3134 3537 2e30 382c 2d38 3932 2031 8C1457.08,-892 1\n-00025e60: 3433 302e 3735 2c2d 3837 362e 3739 2031 430.75,-876.79 1\n-00025e70: 3431 302e 3536 2c2d 3836 302e 3138 2031 410.56,-860.18 1\n-00025e80: 3339 372e 3936 2c2d 3834 392e 3832 2031 397.96,-849.82 1\n-00025e90: 3339 382e 3934 2c2d 3834 322e 3634 2031 398.94,-842.64 1\n-00025ea0: 3338 352e 3536 2c2d 3833 332e 3331 2031 385.56,-833.31 1\n-00025eb0: 3337 302e 3734 2c2d 3832 322e 3937 2031 370.74,-822.97 1\n-00025ec0: 3235 322e 332c 2d37 3737 2e32 3420 3132 252.3,-777.24 12\n-00025ed0: 3335 2e35 362c 2d37 3730 2e34 3420 3132 35.56,-770.44 12\n-00025ee0: 3036 2e39 312c 2d37 3538 2e38 2031 3137 06.91,-758.8 117\n-00025ef0: 342e 3334 2c2d 3734 352e 3939 2031 3135 4.34,-745.99 115\n-00025f00: 312e 3233 2c2d 3733 362e 3437 222f 3e0a 1.23,-736.47\"/>.\n-00025f10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-00025f80: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-00025ff0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00026000: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00026010: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-00026020: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm....<\n-000261e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000261f0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00026200: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00026210: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-00026220: 6c69 7479 202d 2d3e 0a3c 6720 6964 3d22 lity -->..mo\n-00026250: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00026260: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-00026270: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00026280: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility</\n-00026290: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000262a0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000262b0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-000262c0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n-000262d0: 2064 3d22 4d31 3437 322c 2d39 3033 2e37 d=\"M1472,-903.7\n-000262e0: 3343 3134 3236 2e37 332c 2d38 3935 2e30 3C1426.73,-895.0\n-000262f0: 3620 3133 3239 2e35 332c 2d38 3736 2e33 6 1329.53,-876.3\n-00026300: 3820 3132 3437 2e35 362c 2d38 3630 2e31 8 1247.56,-860.1\n-00026310: 3820 3131 3038 2e37 392c 2d38 3332 2e37 8 1108.79,-832.7\n-00026320: 3620 3130 3734 2e32 2c2d 3832 352e 3431 6 1074.2,-825.41\n-00026330: 2039 3335 2e35 362c 2d37 3937 2e33 3120 935.56,-797.31 \n-00026340: 3933 302e 3931 2c2d 3739 362e 3337 2039 930.91,-796.37 9\n-00026350: 3236 2e30 352c 2d37 3935 2e33 3820 3932 26.05,-795.38 92\n-00026360: 312e 3231 2c2d 3739 342e 3422 2f3e 0a3c 1.21,-794.4\"/>.<\n-00026370: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00026380: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00026390: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000263a0: 3932 312e 3833 2c2d 3739 302e 3935 2039 921.83,-790.95 9\n-000263b0: 3131 2e33 332c 2d37 3932 2e33 3920 3932 11.33,-792.39 92\n-000263c0: 302e 3433 2c2d 3739 372e 3831 2039 3231 0.43,-797.81 921\n-000263d0: 2e38 332c 2d37 3930 2e39 3522 2f3e 0a3c .83,-790.95\"/>.<\n-000263e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-000263f0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00026400: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00026410: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00026420: 7061 7420 2d2d 3e0a 3c67 2069 643d 2265 pat -->.<g id=\"e\n-00026430: 6467 6532 3630 2220 636c 6173 733d 2265 dge260\" class=\"e\n-00026440: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00026450: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00026460: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-00026470: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00026480: 5f63 6f6d 7061 743c 2f74 6974 6c65 3e0a _compat.\n-00026490: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n-000265a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000265b0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-000265c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000265d0: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-000265e0: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..m\n-00026610: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00026620: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n-00026630: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00026640: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-00026650: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n-00026900: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00026910: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-00026920: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00026930: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n-00026940: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......modul\n-00026ba0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00026bb0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-00026bc0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00026bd0: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald.\n-00026ca0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n-00026fe0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00026ff0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00027000: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00027010: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n-00027020: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00027030: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00027040: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00027050: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00027060: 2220 643d 224d 3134 3737 2e36 342c 2d38 \" d=\"M1477.64,-8\n-00027070: 3939 2e38 3943 3134 3533 2e39 382c 2d38 99.89C1453.98,-8\n-00027080: 3839 2e35 3320 3134 3134 2e33 2c2d 3837 89.53 1414.3,-87\n-00027090: 322e 3136 2031 3338 372e 3331 2c2d 3836 2.16 1387.31,-86\n-000270a0: 302e 3334 222f 3e0a 3c70 6f6c 7967 6f6e 0.34\"/>.<polygon\n-000270b0: 2066 696c 6c3d 2223 3238 3266 6363 2220 fill=\"#282fcc\" \n-000270c0: 7374 726f 6b65 3d22 2332 3832 6663 6322 stroke=\"#282fcc\"\n-000270d0: 2070 6f69 6e74 733d 2231 3338 382e 3535 points=\"1388.55\n-000270e0: 2c2d 3835 372e 3036 2031 3337 372e 3939 ,-857.06 1377.99\n-000270f0: 2c2d 3835 362e 3235 2031 3338 352e 3735 ,-856.25 1385.75\n-00027100: 2c2d 3836 332e 3437 2031 3338 382e 3535 ,-863.47 1388.55\n-00027110: 2c2d 3835 372e 3036 222f 3e0a 3c2f 673e ,-857.06\"/>.</g>\n-00027120: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00027130: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n-00027140: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00027150: 635f 7465 7374 7574 696c 7320 2d2d 3e0a c_testutils -->.\n-00027160: 3c67 2069 643d 2265 6467 6532 3631 2220 <g id=\"edge261\" \n-00027170: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00027180: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00027190: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-000271a0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000271b0: 5f74 6573 7475 7469 6c73 3c2f 7469 746c _testutils</titl\n-000271c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000271d0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n-000271e0: 2220 643d 224d 3135 3234 2e30 312c 2d39 \" d=\"M1524.01,-9\n-000271f0: 3134 2e36 4331 3634 352e 3332 2c2d 3933 14.6C1645.32,-93\n-00027200: 322e 3931 2032 3136 302e 3438 2c2d 3130 2.91 2160.48,-10\n-00027210: 3131 2e33 3120 3235 3831 2e35 362c 2d31 11.31 2581.56,-1\n-00027220: 3038 342e 3739 2032 3538 392e 3733 2c2d 084.79 2589.73,-\n-00027230: 3130 3836 2e32 3220 3235 3938 2e34 352c 1086.22 2598.45,\n-00027240: 2d31 3038 372e 3831 2032 3630 362e 3738 -1087.81 2606.78\n-00027250: 2c2d 3130 3839 2e33 3722 2f3e 0a3c 706f ,-1089.37\"/>.<po\n-00027260: 6c79 676f 6e20 6669 6c6c 3d22 7265 6422 lygon fill=\"red\"\n-00027270: 2073 7472 6f6b 653d 2272 6564 2220 706f stroke=\"red\" po\n-00027280: 696e 7473 3d22 3236 3036 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->module_\n-000274a0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-000274b0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes..\n-000275b0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-00027620: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00027630: 746f 706f 6c6f 6779 2623 3435 3b26 6774 topology->\n-00027640: 3b6d 6f64 756c 655f 7372 635f 7465 7374 ;module_src_test\n-00027650: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils.....\n-000277c0: 3c67 2069 643d 226e 6f64 6534 3822 2063 .module_src_g\n-000277f0: 726f 6d61 6373 5f70 6263 7574 696c 3c2f romacs_pbcutil..\n-00027860: 3c74 6578 7420 7465 7874 2d61 6e63 686f pbcu\n-000278c0: 7469 6c3c 2f74 6578 743e 0a3c 2f67 3e0a til..\n-000278d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-00027940: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00027950: 5f70 6263 7574 696c 2623 3435 3b26 6774 _pbcutil->\n-00027960: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00027970: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils</t\n-00027980: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00027990: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000279a0: 2362 6662 6662 6622 2064 3d22 4d31 3538 #bfbfbf\" d=\"M158\n-000279b0: 352e 3031 2c2d 3333 352e 3243 3135 3531 5.01,-335.2C1551\n-000279c0: 2e31 362c 2d33 3234 2e37 3420 3134 3839 .16,-324.74 1489\n-000279d0: 2e38 352c 2d33 3035 2e38 2031 3435 302e .85,-305.8 1450.\n-000279e0: 3139 2c2d 3239 332e 3534 222f 3e0a 3c70 19,-293.54\"/>.<p\n-000279f0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-00027a00: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-00027a10: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-00027a20: 3435 312e 3139 2c2d 3239 302e 3139 2031 451.19,-290.19 1\n-00027a30: 3434 302e 3631 2c2d 3239 302e 3538 2031 440.61,-290.58 1\n-00027a40: 3434 392e 3133 2c2d 3239 362e 3838 2031 449.13,-296.88 1\n-00027a50: 3435 312e 3139 2c2d 3239 302e 3139 222f 451.19,-290.19\"/\n-00027a60: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00027a70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-00027a80: 7070 6c69 6564 5f66 6f72 6365 735f 6177 pplied_forces_aw\n-00027a90: 6826 2334 353b 2667 743b 6d6f 6475 6c65 h->module\n-00027aa0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-00027ab0: 6569 6f20 2d2d 3e0a 3c67 2069 643d 2265 eio -->.<g id=\"e\n-00027ac0: 6467 6532 3732 2220 636c 6173 733d 2265 dge272\" class=\"e\n-00027ad0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00027ae0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00027af0: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00027b00: 7768 2623 3435 3b26 6774 3b6d 6f64 756c wh->modul\n-00027b10: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00027b20: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......module_\n-00027cc0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-00027cd0: 6965 645f 666f 7263 6573 5f61 7768 2623 ied_forces_awh&#\n-00027ce0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00027cf0: 635f 6772 6f6d 6163 735f 6d64 7370 616e c_gromacs_mdspan\n-00027d00: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n-00027f60: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00027f70: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-00027f80: 5f61 7768 2623 3435 3b26 6774 3b6d 6f64 _awh->mod\n-00027f90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00027fa0: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n-00027fb0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00027fc0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00027fd0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00027fe0: 3d22 352c 3222 2064 3d22 4d31 3338 352e =\"5,2\" d=\"M1385.\n-00027ff0: 3637 2c2d 3834 352e 3132 4331 3435 332e 67,-845.12C1453.\n-00028000: 3333 2c2d 3834 332e 3031 2031 3633 342e 33,-843.01 1634.\n-00028010: 3639 2c2d 3833 342e 3120 3137 3830 2e35 69,-834.1 1780.5\n-00028020: 362c 2d37 3937 2e33 3120 3139 3236 2e37 6,-797.31 1926.7\n-00028030: 332c 2d37 3630 2e34 3520 3139 3836 2e33 3,-760.45 1986.3\n-00028040: 322c 2d37 3735 2e34 3520 3230 3935 2e35 2,-775.45 2095.5\n-00028050: 362c 2d36 3731 2e35 3720 3231 3439 2e36 6,-671.57 2149.6\n-00028060: 332c 2d36 3230 2e31 3520 3231 3236 2e33 3,-620.15 2126.3\n-00028070: 2c2d 3538 322e 3432 2032 3136 352e 3536 ,-582.42 2165.56\n-00028080: 2c2d 3531 382e 3936 2032 3137 312e 3639 ,-518.96 2171.69\n-00028090: 2c2d 3530 392e 3034 2032 3137 392e 3539 ,-509.04 2179.59\n-000280a0: 2c2d 3439 382e 3837 2032 3138 362e 3638 ,-498.87 2186.68\n-000280b0: 2c2d 3439 302e 3433 222f 3e0a 3c70 6f6c ,-490.43\"/>..\n-00028130: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..<\n-000283e0: 6720 6964 3d22 6564 6765 3237 3622 2063 g id=\"edge276\" c\n-000283f0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00028410: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00028420: 6f72 6365 735f 6177 6826 2334 353b 2667 orces_awh-&g\n-00028430: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00028440: 6d61 6373 5f74 7261 6a65 6374 6f72 793c macs_trajectory<\n-00028450: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n-000285f0: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00028600: 6365 735f 6177 6826 2334 353b 2667 743b ces_awh->\n-00028610: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00028620: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes...\n-00028710: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_grom\n-000287a0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-000287b0: 6573 5f61 7768 2623 3435 3b26 6774 3b6d es_awh->m\n-000287c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000287d0: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility.....\n-00028920: 3c67 2069 643d 2265 6467 6532 3638 2220 .module_src_\n-00028950: 7465 7374 7574 696c 7326 2334 353b 2667 testutils-&g\n-00028960: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00028970: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n-00028980: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...<\n-00028ae0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n-00028b50: 655f 7372 635f 7465 7374 7574 696c 7326 e_src_testutils&\n-00028b60: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00028b70: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n-00028b80: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are......module\n-00028d30: 5f73 7263 5f74 6573 7475 7469 6c73 2623 _src_testutils&#\n-00028d40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00028d50: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n-00028d60: 7072 6f63 6573 733c 2f74 6974 6c65 3e0a process.\n-00028d70: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....m\n-00028ef0: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n-00028f00: 696c 7326 2334 353b 2667 743b 6d6f 6475 ils->modu\n-00028f10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00028f20: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n-00028f30: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-000290d0: 0a3c 6720 6964 3d22 6564 6765 3236 3922 ..<\n-000290f0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00029100: 5f74 6573 7475 7469 6c73 2623 3435 3b26 _testutils-&\n-00029110: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00029120: 6f6d 6163 735f 6f6e 6c69 6e65 6865 6c70 omacs_onlinehelp\n-00029130: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n-000291f0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00029200: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00029210: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00029220: 3138 3136 2e39 382c 2d31 3033 352e 3836 1816.98,-1035.86\n-00029230: 2031 3830 362e 3739 2c2d 3130 3338 2e37 1806.79,-1038.7\n-00029240: 3620 3138 3136 2e35 362c 2d31 3034 322e 6 1816.56,-1042.\n-00029250: 3835 2031 3831 362e 3938 2c2d 3130 3335 85 1816.98,-1035\n-00029260: 2e38 3622 2f3e 0a3c 2f67 3e0a 3c2f 673e .86\"/>..\n-00029270: 0a3c 2f73 7667 3e0a ..\n+00025990: 6373 5f6d 6472 756e 7574 696c 6974 7920 cs_mdrunutility \n+000259a0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n+000259d0: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+000259e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000259f0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00025a00: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n+00025a10: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+00025ac0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n+00025bb0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+00025bc0: 6f72 6469 6e61 7465 696f 2623 3435 3b26 ordinateio-&\n+00025bd0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00025be0: 6f6d 6163 735f 6f70 7469 6f6e 733c 2f74 omacs_options</t\n+00025bf0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00025c00: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00025c10: 2332 6363 6332 3822 2073 7472 6f6b 652d #2ccc28\" stroke-\n+00025c20: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00025c30: 643d 224d 3139 3439 2e30 372c 2d37 3132 d=\"M1949.07,-712\n+00025c40: 2e30 3843 3139 3431 2e39 342c 2d37 3130 .08C1941.94,-710\n+00025c50: 2e35 3620 3139 3334 2e35 322c 2d37 3039 .56 1934.52,-709\n+00025c60: 2031 3932 372e 3536 2c2d 3730 372e 3537 1927.56,-707.57\n+00025c70: 2031 3834 352e 3933 2c2d 3639 302e 3834 1845.93,-690.84\n+00025c80: 2031 3739 362e 3532 2c2d 3733 352e 3920 1796.52,-735.9 \n+00025c90: 3137 3433 2e35 362c 2d36 3731 2e35 3720 1743.56,-671.57 \n+00025ca0: 3137 3335 2e39 372c 2d36 3632 2e33 3520 1735.97,-662.35 \n+00025cb0: 3137 3337 2e35 372c 2d36 3535 2e30 3320 1737.57,-655.03 \n+00025cc0: 3137 3433 2e35 362c 2d36 3434 2e37 2031 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6363 6332 3822 2070 6f69 6e74 733d 2231 ccc28\" points=\"1\n+00025dc0: 3132 352e 342c 2d33 3433 2e32 2031 3131 125.4,-343.2 111\n+00025dd0: 352e 3234 2c2d 3334 362e 3220 3131 3235 5.24,-346.2 1125\n+00025de0: 2e30 362c 2d33 3530 2e31 3920 3131 3235 .06,-350.19 1125\n+00025df0: 2e34 2c2d 3334 332e 3222 2f3e 0a3c 2f67 .4,-343.2\"/>.</g\n+00025e00: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00025e10: 635f 6772 6f6d 6163 735f 6d61 7468 2623 c_gromacs_math&#\n+00025e20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00025e30: 635f 6772 6f6d 6163 735f 6d64 7370 616e c_gromacs_mdspan\n+00025e40: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00025e50: 3235 3422 2063 6c61 7373 3d22 6564 6765 254\" class=\"edge\n+00025e60: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00025e70: 5f73 7263 5f67 726f 6d61 6373 5f6d 6174 _src_gromacs_mat\n+00025e80: 6826 2334 353b 2667 743b 6d6f 6475 6c65 h->module\n+00025e90: 5f73 7263 5f67 726f 6d61 6373 5f6d 6473 _src_gromacs_mds\n+00025ea0: 7061 6e3c 2f74 6974 6c65 3e0a 3c70 6174 pan......\n+00025fe0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00025ff0: 6373 5f73 696d 643c 2f74 6974 6c65 3e0a cs_simd.\n+00026000: 3c67 2069 643d 2261 5f6e 6f64 6534 3522 ..s\n+00026110: 696d 643c 2f74 6578 743e 0a3c 2f61 3e0a imd..\n+00026120: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....module_src_gro\n+000263c0: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n+000263d0: 6675 6e63 7469 6f6e 7326 2334 353b 2667 functions-&g\n+000263e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000263f0: 6d61 6373 5f66 6674 3c2f 7469 746c 653e macs_fft\n+00026400: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...<\n+000264e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+00026560: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+00026570: 6f72 7265 6c61 7469 6f6e 6675 6e63 7469 orrelationfuncti\n+00026580: 6f6e 7326 2334 353b 2667 743b 6d6f 6475 ons->modu\n+00026590: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+000265a0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio...\n+000266c0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n+00026740: 6163 735f 7075 6c6c 696e 6726 2334 353b acs_pulling-\n+00026750: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00026760: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+00026770: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne......module_\n+00026940: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n+00026950: 696e 6726 2334 353b 2667 743b 6d6f 6475 ing->modu\n+00026960: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00026970: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00026980: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00026990: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000269a0: 2220 643d 224d 3134 3434 2e36 332c 2d33 \" d=\"M1444.63,-3\n+000269b0: 3534 2e37 4331 3432 382e 3835 2c2d 3336 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3620 3130 3131 2e38 342c 2d36 3533 .96 1011.84,-653\n+00026ab0: 2e37 3220 3130 3531 2e33 312c 2d37 3237 .72 1051.31,-727\n+00026ac0: 2e37 3620 3934 362e 3536 2c2d 3836 302e .76 946.56,-860.\n+00026ad0: 3138 2039 3337 2e31 322c 2d38 3732 2e31 18 937.12,-872.1\n+00026ae0: 3120 3932 342e 3239 2c2d 3838 332e 3037 1 924.29,-883.07\n+00026af0: 2039 3133 2e30 312c 2d38 3931 2e35 3422 913.01,-891.54\"\n+00026b00: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....module_src_gr\n+00026bf0: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n+00026c00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00026c10: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n+00026c20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....<\n+00026d80: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00026d90: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n+00026da0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00026db0: 635f 6772 6f6d 6163 735f 6d64 6c69 6220 c_gromacs_mdlib \n+00026dc0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n+00026df0: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n+00026e00: 696e 6726 2334 353b 2667 743b 6d6f 6475 ing->modu\n+00026e10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00026e20: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib.....\n+00026fa0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00026fb0: 7263 5f67 726f 6d61 6373 5f70 756c 6c69 rc_gromacs_pulli\n+00026fc0: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n+00026fd0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00026fe0: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib....\n+00027160: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n+000271d0: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+000271e0: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+000271f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00027200: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+00027210: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n+000273a0: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n+000273b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000273c0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+000273d0: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility......mo\n+00027580: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00027590: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+000275a0: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n+000275b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000275c0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+000275d0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000275e0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000275f0: 2220 643d 224d 3139 3631 2e32 372c 2d35 \" d=\"M1961.27,-5\n+00027600: 3938 2e33 3443 3139 3039 2e35 2c2d 3630 98.34C1909.5,-60\n+00027610: 322e 3634 2031 3739 322e 3035 2c2d 3631 2.64 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726f 6d61 6373 5f6d le_src_gromacs_m\n+000277f0: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c70 dspan......mo\n+00027990: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000279a0: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+000279b0: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n+000279c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000279d0: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib......module_src_gr\n+00027ba0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00027bb0: 7263 6573 5f61 7768 2623 3435 3b26 6774 rces_awh->\n+00027bc0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00027bd0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio...<\n+00027cc0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00027d40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00027d50: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+00027d60: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n+00027d70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00027d80: 7261 6a65 6374 6f72 793c 2f74 6974 6c65 rajectory</title\n+00027d90: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00027da0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00027db0: 6662 6622 2064 3d22 4d31 3939 342e 3635 fbf\" d=\"M1994.65\n+00027dc0: 2c2d 3538 312e 3835 4332 3031 322e 3837 ,-581.85C2012.87\n+00027dd0: 2c2d 3535 302e 3037 2032 3036 332e 3135 ,-550.07 2063.15\n+00027de0: 2c2d 3436 332e 3331 2032 3130 382e 3536 ,-463.31 2108.56\n+00027df0: 2c2d 3339 332e 3232 2032 3136 312e 3534 ,-393.22 2161.54\n+00027e00: 2c2d 3331 312e 3436 2032 3232 392e 3135 ,-311.46 2229.15\n+00027e10: 2c2d 3231 372e 3235 2032 3235 382e 3636 ,-217.25 2258.66\n+00027e20: 2c2d 3137 362e 3622 2f3e 0a3c 706f 6c79 ,-176.6\"/>.<poly\n+00027e30: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00027e40: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00027e50: 6266 2220 706f 696e 7473 3d22 3232 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cs_applied_force\n+00027f40: 735f 6177 6826 2334 353b 2667 743b 6d6f s_awh->mo\n+00027f50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00027f60: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+00027f70: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00027f80: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00027f90: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00027fa0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00027fb0: 643d 224d 3139 3632 2e39 352c 2d35 3839 d=\"M1962.95,-589\n+00027fc0: 2e35 3443 3139 3130 2e34 342c 2d35 3739 .54C1910.44,-579\n+00027fd0: 2e34 3620 3137 3836 2e36 342c 2d35 3535 .46 1786.64,-555\n+00027fe0: 2e36 3820 3137 3138 2e31 372c 2d35 3432 .68 1718.17,-542\n+00027ff0: 2e35 3422 2f3e 0a3c 706f 6c79 676f 6e20 .54\"/>.<polygon \n+00028000: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00028010: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00028020: 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1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_c.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_c.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -59,16 +59,16 @@\n ['nbsearch_2eh_55', ['nbsearch.h', ['../nbsearch_8h.xhtml', 1, '']]],\n ['neldermead_2ecpp_56', ['neldermead.cpp', ['../neldermead_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../tests_2neldermead_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['neldermead_2eh_57', ['neldermead.h', ['../neldermead_8h.xhtml', 1, '']]],\n ['niceheader_2ecpp_58', ['niceheader.cpp', ['../niceheader_8cpp.xhtml', 1, '']]],\n ['niceheader_2eh_59', ['niceheader.h', ['../niceheader_8h.xhtml', 1, '']]],\n- ['nnpot_2ecpp_60', ['nnpot.cpp', ['../tests_2nnpot_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../nnpot_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['nnpot_2ecpp_60', ['nnpot.cpp', ['../nnpot_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2nnpot_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nnpot_2eh_61', ['nnpot.h', ['../nnpot_8h.xhtml', 1, '']]],\n ['nnpotforceprovider_2ecpp_62', ['nnpotforceprovider.cpp', ['../tests_2nnpotforceprovider_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../nnpotforceprovider_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nnpotforceprovider_2eh_63', ['nnpotforceprovider.h', ['../nnpotforceprovider_8h.xhtml', 1, '']]],\n ['nnpotforceprovider_5fstub_2ecpp_64', ['nnpotforceprovider_stub.cpp', ['../nnpotforceprovider__stub_8cpp.xhtml', 1, '']]],\n@@ -78,16 +78,16 @@\n ]],\n ['nnpotoptions_2eh_67', ['nnpotoptions.h', ['../nnpotoptions_8h.xhtml', 1, '']]],\n ['nnpottopologypreprocessor_2ecpp_68', ['nnpottopologypreprocessor.cpp', ['../tests_2nnpottopologypreprocessor_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../nnpottopologypreprocessor_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nnpottopologypreprocessor_2eh_69', ['nnpottopologypreprocessor.h', ['../nnpottopologypreprocessor_8h.xhtml', 1, '']]],\n ['nodelete_2eh_70', ['nodelete.h', ['../nodelete_8h.xhtml', 1, '']]],\n- ['nonbonded_5fbench_2ecpp_71', ['nonbonded_bench.cpp', ['../tests_2nonbonded__bench_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../nonbonded__bench_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['nonbonded_5fbench_2ecpp_71', ['nonbonded_bench.cpp', ['../nonbonded__bench_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2nonbonded__bench_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nonbonded_5fbench_2eh_72', ['nonbonded_bench.h', ['../nonbonded__bench_8h.xhtml', 1, '']]],\n ['normaldistribution_2ecpp_73', ['normaldistribution.cpp', ['../normaldistribution_8cpp.xhtml', 1, '']]],\n ['normaldistribution_2eh_74', ['normaldistribution.h', ['../normaldistribution_8h.xhtml', 1, '']]],\n ['normalmodes_2ecpp_75', ['normalmodes.cpp', ['../normalmodes_8cpp.xhtml', 1, '']]],\n ['nosehooverchains_2ecpp_76', ['nosehooverchains.cpp', ['../nosehooverchains_8cpp.xhtml', 1, '']]],\n ['nosehooverchains_2eh_77', ['nosehooverchains.h', ['../nosehooverchains_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -1,12 +1,12 @@\n var searchData = [\n ['paddedvector_2ecpp_0', ['paddedvector.cpp', ['../paddedvector_8cpp.xhtml', 1, '']]],\n ['paddedvector_2eh_1', ['paddedvector.h', ['../paddedvector_8h.xhtml', 1, '']]],\n- ['pairdist_2ecpp_2', ['pairdist.cpp', ['../modules_2pairdist_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2pairdist_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pairdist_2ecpp_2', ['pairdist.cpp', ['../tests_2pairdist_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../modules_2pairdist_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pairdist_2eh_3', ['pairdist.h', ['../pairdist_8h.xhtml', 1, '']]],\n ['pairlist_2ecpp_4', ['pairlist.cpp', ['../tests_2pairlist_8cpp.xhtml', 1, '']]],\n ['pairlist_5fimask_2eh_5', ['pairlist_imask.h', ['../pairlist__imask_8h.xhtml', 1, '']]],\n ['pairlist_5fsimd_5fkernel_2ecpp_6', ['pairlist_simd_kernel.cpp', ['../pairlist__simd__kernel_8cpp.xhtml', 1, '']]],\n ['pairlist_5fsimd_5fkernel_2eh_7', ['pairlist_simd_kernel.h', ['../pairlist__simd__kernel_8h.xhtml', 1, '']]],\n ['pairlist_5ftuning_2ecpp_8', ['pairlist_tuning.cpp', ['../pairlist__tuning_8cpp.xhtml', 1, '']]],\n@@ -31,27 +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, 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['../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', ['pme_coordinate_receiver_gpu_impl.cpp', ['../pme__coordinate__receiver__gpu__impl_8cpp.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_5fimpl_2eh_71', ['pme_coordinate_receiver_gpu_impl.h', ['../pme__coordinate__receiver__gpu__impl_8h.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_5fimpl_5fgpu_2ecpp_72', ['pme_coordinate_receiver_gpu_impl_gpu.cpp', ['../pme__coordinate__receiver__gpu__impl__gpu_8cpp.xhtml', 1, '']]],\n ['pme_5fforce_5fsender_5fgpu_2eh_73', ['pme_force_sender_gpu.h', ['../pme__force__sender__gpu_8h.xhtml', 1, '']]],\n@@ -153,16 +153,16 @@\n ['polynomials_2eh_137', ['polynomials.h', ['../polynomials_8h.xhtml', 1, '']]],\n ['poscalc_2ecpp_138', ['poscalc.cpp', ['../tests_2poscalc_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../poscalc_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['poscalc_2eh_139', ['poscalc.h', ['../poscalc_8h.xhtml', 1, 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['../propagator_8cpp.xhtml', 1, '']]],\n ['propagator_2eh_148', ['propagator.h', ['../propagator_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_f.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_f.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -1,14 +1,14 @@\n var searchData = [\n ['qmmm_2ecpp_0', ['qmmm.cpp', ['../tests_2qmmm_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../qmmm_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['qmmm_2eh_1', ['qmmm.h', ['../qmmm_8h.xhtml', 1, '']]],\n- ['qmmmforceprovider_2ecpp_2', ['qmmmforceprovider.cpp', ['../tests_2qmmmforceprovider_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../qmmmforceprovider_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['qmmmforceprovider_2ecpp_2', ['qmmmforceprovider.cpp', ['../qmmmforceprovider_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2qmmmforceprovider_8cpp.xhtml', 1, 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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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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@@ -77657,14 +77591,23 @@\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@@ -77675,29 +77618,86 @@\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@@ -78725,14 +78725,20 @@\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@@ -79088,20 +79094,14 @@\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@@ -79109,50 +79109,14 @@\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@@ -79421,14 +79385,101 @@\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@@ -81008,101 +81059,14 @@\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@@ -81137,14 +81101,41 @@\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@@ -81578,41 +81569,14 @@\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@@ -81716,14 +81680,53 @@\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@@ -81956,14 +81959,119 @@\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@@ -82565,14 +82673,20 @@\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@@ -82661,14 +82775,122 @@\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@@ -82988,38 +83210,26 @@\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@@ -83180,89 +83390,14 @@\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@@ -83339,745 +83474,109 @@\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@@ -84092,14 +83591,41 @@\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@@ -84152,44 +83678,14 @@\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@@ -87569,47 +87065,14 @@\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@@ -89171,14 +88634,47 @@\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@@ -89312,53 +88808,14 @@\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@@ -89468,14 +88925,53 @@\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@@ -90017,71 +89513,53 @@\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@@ -90386,14 +89864,29 @@\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@@ -90434,68 +89927,20 @@\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@@ -90629,14 +90074,23 @@\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@@ -90695,125 +90149,14 @@\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@@ -90986,14 +90329,50 @@\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@@ -91607,14 +90986,53 @@\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@@ -91703,152 +91121,140 @@\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@@ -91901,35 +91307,14 @@\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@@ -92558,20 +91943,14 @@\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@@ -93251,14 +92630,20 @@\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@@ -94124,14 +93509,32 @@\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@@ -94340,35 +93743,14 @@\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@@ -94448,32 +93830,14 @@\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@@ -94481,14 +93845,59 @@\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@@ -94511,20 +93920,14 @@\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@@ -94556,14 +93959,26 @@\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@@ -94736,19 +94151,19 @@\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@@ -94781,35 +94196,35 @@\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@@ -94835,29 +94250,50 @@\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@@ -94898,20 +94334,14 @@\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@@ -94952,14 +94382,107 @@\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@@ -95351,44 +94874,14 @@\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@@ -95465,14 +94958,20 @@\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@@ -96410,14 +95909,20 @@\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@@ -96500,14 +96005,20 @@\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@@ -96587,107 +96098,14 @@\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@@ -96716,19 +96134,43 @@\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@@ -96878,62 +96320,35 @@\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@@ -97130,23 +96545,23 @@\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@@ -97217,14 +96632,20 @@\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@@ -97250,110 +96671,17 @@\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@@ -97361,23 +96689,14 @@\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@@ -97472,20 +96791,14 @@\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@@ -97502,59 +96815,14 @@\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@@ -97847,20 +97115,14 @@\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@@ -98288,38 +97550,26 @@\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@@ -98504,14 +97754,32 @@\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@@ -98519,86 +97787,14 @@\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@@ -99836,29 +99032,14 @@\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@@ -100013,14 +99194,29 @@\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@@ -100109,19 +99305,19 @@\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@@ -100160,19 +99356,19 @@\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@@ -100358,14 +99554,92 @@\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@@ -100499,20 +99773,14 @@\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@@ -100556,91 +99824,19 @@\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@@ -100823,236 +100019,14 @@\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@@ -101126,164 +100100,14 @@\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@@ -101291,14 +100115,20 @@\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@@ -101306,20 +100136,14 @@\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@@ -101336,32 +100160,32 @@\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@@ -101720,14 +100544,146 @@\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@@ -102356,14 +101312,20 @@\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@@ -103457,146 +102419,14 @@\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@@ -103643,20 +102473,14 @@\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@@ -103817,50 +102641,14 @@\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@@ -103901,14 +102689,50 @@\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@@ -104024,164 +102848,14 @@\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@@ -105254,14 +103928,29 @@\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@@ -105437,35 +104126,14 @@\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@@ -105569,47 +104237,14 @@\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@@ -105647,14 +104282,47 @@\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@@ -105872,14 +104540,104 @@\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@@ -105911,14 +104669,20 @@\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@@ -106136,95 +104900,14 @@\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@@ -106361,113 +105044,14 @@\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@@ -106511,14 +105095,98 @@\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@@ -106655,170 +105323,203 @@\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@@ -106856,79 +105557,70 @@\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@@ -106988,20 +105680,14 @@\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@@ -107288,14 +105974,74 @@\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@@ -107750,26 +106496,53 @@\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@@ -107873,74 +106646,14 @@\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@@ -107951,14 +106664,20 @@\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@@ -108029,50 +106748,23 @@\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@@ -108185,17 +106877,497 @@\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@@ -108227,44 +107399,299 @@\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@@ -108278,29 +107705,593 @@\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@@ -108308,14 +108299,23 @@\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@@ -108473,14 +108473,20 @@\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@@ -108530,20 +108536,14 @@\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-2025.1-Debian_2025.1_1.pdf", "source2": "./usr/share/doc/gromacs/html/manual-2025.1-Debian_2025.1_1.pdf", "unified_diff": null, "details": [{"source1": "pdftotext {} -", "source2": "pdftotext {} -", "unified_diff": "@@ -17658,15 +17658,15 @@\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": "@@ -4457,15 +4457,15 @@\n 00011680: 6973 7472 792c 2055 6e69 7665 7273 6974 istry, Universit\n 00011690: 7920 6f66 2047 726f 6e69 6e67 656e 2e0a y of Groningen..\n 000116a0: 4e69 6a65 6e62 6f72 6768 2034 2c20 3937 Nijenborgh 4, 97\n 000116b0: 3437 2041 4720 4772 6f6e 696e 6765 6e2c 47 AG Groningen,\n 000116c0: 2054 6865 204e 6574 6865 726c 616e 6473 The Netherlands\n 000116d0: 2e3c 2f70 3e0a 3c2f 6469 763e 3c2f 626c .

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The GROM\n 00011720: 4143 5320 6465 7665 6c6f 706d 656e 7420 ACS development \n 00011730: 7465 616d 7320 6174 2074 6865 2052 6f79 teams at the Roy\n 00011740: 616c 2049 6e73 7469 7475 7465 206f 6620 al Institute of \n 00011750: 5465 6368 6e6f 6c6f 6779 2061 6e64 0a55 Technology and.U\n 00011760: 7070 7361 6c61 2055 6e69 7665 7273 6974 ppsala Universit\n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -457,15 +457,15 @@\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. It is\n worked on continuously, which in some cases might mean the information is not\n entirely correct.\n Comments on form and content are welcome, please send them to the _\bu_\bs_\be_\br\n"}]}, {"source1": "./usr/share/doc/gromacs/html/searchindex.js", "source2": "./usr/share/doc/gromacs/html/searchindex.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -11088,15 +11088,15 @@\n \"2019\": [30, 38, 193, 204, 239, 240, 241, 242, 259, 265, 266, 267, 268, 269, 282, 294, 371],\n \"2020\": [4, 11, 15, 17, 28, 38, 180, 193, 255, 275, 281, 282, 283, 284, 285, 286, 287, 311, 337, 348, 371],\n \"2021\": [38, 193, 266, 269, 270, 291, 297, 298, 299, 300, 301, 302, 311, 326, 371],\n \"2022\": [0, 17, 27, 28, 38, 271, 285, 286, 307, 313, 314, 315, 316, 317, 318, 327, 371],\n \"2023\": [38, 122, 193, 287, 301, 302, 323, 329, 330, 331, 332, 333, 334, 371],\n \"2024\": [37, 38, 80, 83, 122, 195, 242, 315, 316, 317, 318, 339, 345, 352, 353, 366],\n \"2025\": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 346, 347, 349, 350, 351, 352, 353, 354, 355, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375],\n- \"2026\": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375],\n+ \"2026\": [249, 356],\n \"2027\": 249,\n \"2028\": 249,\n \"2029\": 223,\n \"2031\": 242,\n \"2032\": [49, 193, 242],\n \"2033\": 223,\n \"2037\": [223, 239, 250],\n"}]}]}]}]}]}