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"unified_diff": "@@ -1,13 +1,13 @@\n Package: gromacs-data\n Source: gromacs\n Version: 2025.2-1\n Architecture: all\n Maintainer: Debichem Team \n-Installed-Size: 329282\n+Installed-Size: 329286\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": "@@ -4907,15 +4907,15 @@\n -rw-r--r-- 0 root (0) root (0) 57841 2025-05-14 01:00:25.000000 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c_gromacs_mdlib<\n-00001030: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.<ellipse\n-00001040: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-00001050: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n-00001060: 783d 2231 3337 3122 2063 793d 222d 3930 x=\"1371\" cy=\"-90\n-00001070: 392e 3632 2220 7278 3d22 3238 2e30 3722 9.62\" rx=\"28.07\"\n-00001080: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n-00001090: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n-000010a0: 226d 6964 646c 6522 2078 3d22 3133 3731 \"middle\" x=\"1371\n-000010b0: 2220 793d 222d 3930 372e 3132 2220 666f \" y=\"-907.12\" fo\n-000010c0: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-000010d0: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-000010e0: 3130 2e30 3022 3e6d 646c 6962 3c2f 7465 10.00\">mdlib</te\n-000010f0: 7874 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f xt>.</g>.<!-- mo\n-00001100: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00001110: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n-00001120: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n-00001130: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-00001140: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->.<g id=\"ed\n-00001150: 6765 3422 2063 6c61 7373 3d22 6564 6765 ge4\" class=\"edge\n-00001160: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00001170: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n-00001180: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n-00001190: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000011a0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n-000011b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000011c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000011d0: 2272 6564 2220 643d 224d 3135 3537 2e36 \"red\" d=\"M1557.6\n-000011e0: 312c 2d36 3038 2e39 4331 3534 302e 3434 1,-608.9C1540.44\n-000011f0: 2c2d 3634 382e 3336 2031 3438 342e 3132 ,-648.36 1484.12\n-00001200: 2c2d 3737 312e 3938 2031 3431 362c 2d38 ,-771.98 1416,-8\n-00001210: 3630 2e31 3820 3134 3038 2e30 352c 2d38 60.18 1408.05,-8\n-00001220: 3730 2e34 3720 3133 3938 2e33 322c 2d38 70.47 1398.32,-8\n-00001230: 3831 2e31 3420 3133 3839 2e39 352c 2d38 81.14 1389.95,-8\n-00001240: 3839 2e38 3422 2f3e 0a3c 706f 6c79 676f 89.84\"/>.<polygo\n-00001250: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n-00001260: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n-00001270: 3d22 3133 3837 2e32 332c 2d38 3837 2e36 =\"1387.23,-887.6\n-00001280: 3220 3133 3832 2e37 332c 2d38 3937 2e32 2 1382.73,-897.2\n-00001290: 3120 3133 3932 2e32 332c 2d38 3932 2e35 1 1392.23,-892.5\n-000012a0: 3220 3133 3837 2e32 332c 2d38 3837 2e36 2 1387.23,-887.6\n-000012b0: 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 2\"/>.</g>.<!-- m\n-000012c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000012d0: 735f 676d 786c 6962 202d 2d3e 0a3c 6720 s_gmxlib -->.<g \n-000012e0: 6964 3d22 6e6f 6465 3922 2063 6c61 7373 id=\"node9\" class\n-000012f0: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n-00001300: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00001310: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n-00001320: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n-00001330: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-00001340: 3d22 626c 6163 6b22 2063 783d 2231 3635 =\"black\" cx=\"165\n-00001350: 3222 2063 793d 222d 3738 332e 3838 2220 2\" cy=\"-783.88\" \n-00001360: 7278 3d22 3331 2e36 3422 2072 793d 2231 rx=\"31.64\" ry=\"1\n-00001370: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n-00001380: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n-00001390: 6522 2078 3d22 3136 3532 2220 793d 222d e\" x=\"1652\" y=\"-\n-000013a0: 3738 312e 3338 2220 666f 6e74 2d66 616d 781.38\" font-fam\n-000013b0: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n-000013c0: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n-000013d0: 3e67 6d78 6c69 623c 2f74 6578 743e 0a3c >gmxlib</text>.<\n-000013e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-000013f0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-00001400: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n-00001410: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00001420: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n-00001430: 2d3e 0a3c 6720 6964 3d22 6564 6765 3522 ->.<g id=\"edge5\"\n-00001440: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00001450: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00001460: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n-00001470: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n-00001480: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00001490: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n-000014a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000014b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-000014c0: 6662 6662 6622 2064 3d22 4d31 3536 382e fbfbf\" d=\"M1568.\n-000014d0: 3938 2c2d 3630 382e 3843 3135 3833 2e39 98,-608.8C1583.9\n-000014e0: 332c 2d36 3430 2e31 3420 3136 3233 2e30 3,-640.14 1623.0\n-000014f0: 372c 2d37 3232 2e32 3320 3136 3431 2e37 7,-722.23 1641.7\n-00001500: 372c 2d37 3631 2e34 3322 2f3e 0a3c 706f 7,-761.43\"/>.<po\n-00001510: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n-00001520: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n-00001530: 6266 6266 2220 706f 696e 7473 3d22 3136 bfbf\" points=\"16\n-00001540: 3338 2e37 2c2d 3736 332e 3131 2031 3634 38.7,-763.11 164\n-00001550: 362e 3136 2c2d 3737 302e 3633 2031 3634 6.16,-770.63 164\n-00001560: 352e 3031 2c2d 3736 302e 3120 3136 3338 5.01,-760.1 1638\n-00001570: 2e37 2c2d 3736 332e 3131 222f 3e0a 3c2f .7,-763.11\"/>.</\n-00001580: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00001590: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-000015a0: 6f20 2d2d 3e0a 3c67 2069 643d 226e 6f64 o -->.<g id=\"nod\n-000015b0: 6531 3022 2063 6c61 7373 3d22 6e6f 6465 e10\" class=\"node\n-000015c0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-000015d0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-000015e0: 6569 6f3c 2f74 6974 6c65 3e0a 3c65 6c6c eio..fileio....modu\n-00001720: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00001730: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-00001740: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00001750: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00001760: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o...\n-00001840: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n-000018a0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-000018b0: 793c 2f74 6974 6c65 3e0a 3c67 2069 643d y...mdrunutili\n-000019e0: 7479 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ty..<\n-000019f0: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>....module_src_grom\n-00001a80: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-00001a90: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n-00001aa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00001ab0: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility.....\n-00001be0: 3c67 2069 643d 226e 6f64 6532 3022 2063 .module_src_g\n-00001c10: 726f 6d61 6373 5f70 756c 6c69 6e67 3c2f romacs_pulling..pulling....mod\n-00001d60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00001d70: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-00001d80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00001d90: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n-00001da0: 696e 673c 2f74 6974 6c65 3e0a 3c70 6174 ing...\n-00001ea0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-00001ee0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00001ef0: 7263 5f67 726f 6d61 6373 5f72 616e 646f rc_gromacs_rando\n-00001f00: 6d3c 2f74 6974 6c65 3e0a 3c67 2069 643d m...<\n-00001fc0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-00001fd0: 3d22 6d69 6464 6c65 2220 783d 2231 3937 =\"middle\" x=\"197\n-00001fe0: 2220 793d 222d 3135 322e 3638 2220 666f \" y=\"-152.68\" fo\n-00001ff0: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-00002000: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-00002010: 3130 2e30 3022 3e72 616e 646f 6d3c 2f74 10.00\">random...<\n-00002030: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n-000022a0: 3c67 2069 643d 226e 6f64 6532 3322 2063 .module_src_g\n-000022d0: 726f 6d61 6373 5f6e 626e 786d 3c2f 7469 romacs_nbnxm...nbnxm.\n-00002400: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-00002410: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00002420: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-00002430: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-00002440: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00002450: 6373 5f6e 626e 786d 202d 2d3e 0a3c 6720 cs_nbnxm -->..module_src_grom\n-00002490: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-000024a0: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n-000024b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000024c0: 6e62 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 nbnxm...\n-000025f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_grom\n-00002650: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n-00002660: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>...commandline...<\n-000027a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-00002820: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00002830: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-00002840: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00002850: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-00002860: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-00002870: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00002880: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00002890: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-000028a0: 3d22 352c 3222 2064 3d22 4d31 3533 362e =\"5,2\" d=\"M1536.\n-000028b0: 3731 2c2d 3630 372e 3736 4331 3438 352e 71,-607.76C1485.\n-000028c0: 3337 2c2d 3633 302e 3231 2031 3337 312e 37,-630.21 1371.\n-000028d0: 3736 2c2d 3637 392e 3838 2031 3331 342e 76,-679.88 1314.\n-000028e0: 3437 2c2d 3730 342e 3933 222f 3e0a 3c70 47,-704.93\"/>.....module\n-00002b80: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-00002b90: 6b61 7373 6967 6e6d 656e 743c 2f74 6974 kassignment</tit\n-00002ba0: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n-00002bb0: 6533 3622 3e3c 6120 786c 696e 6b3a 6872 e36\"><a xlink:hr\n-00002bc0: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n-00002bd0: 655f 5f74 6173 6b61 7373 6967 6e6d 656e e__taskassignmen\n-00002be0: 742e 7868 746d 6c22 2074 6172 6765 743d t.xhtml\" target=\n-00002bf0: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n-00002c00: 6c65 3d22 7461 736b 6173 7369 676e 6d65 le=\"taskassignme\n-00002c10: 6e74 223e 0a3c 656c 6c69 7073 6520 6669 nt\">.<ellipse fi\n-00002c20: 6c6c 3d22 2365 3563 6366 6622 2073 7472 ll=\"#e5ccff\" str\n-00002c30: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n-00002c40: 3231 3637 2220 6379 3d22 2d32 3138 2e30 2167\" cy=\"-218.0\n-00002c50: 3522 2072 783d 2236 302e 3632 2220 7279 5\" rx=\"60.62\" ry\n-00002c60: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-00002c70: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-00002c80: 6464 6c65 2220 783d 2232 3136 3722 2079 ddle\" x=\"2167\" y\n-00002c90: 3d22 2d32 3135 2e35 3522 2066 6f6e 742d =\"-215.55\" font-\n-00002ca0: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n-00002cb0: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n-00002cc0: 3030 223e 7461 736b 6173 7369 676e 6d65 00\">taskassignme\n-00002cd0: 6e74 3c2f 7465 7874 3e0a 3c2f 613e 0a3c nt</text>.</a>.<\n-00002ce0: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>.</g>.<!-- mo\n-00002cf0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00002d00: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n-00002d10: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n-00002d20: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-00002d30: 6b61 7373 6967 6e6d 656e 7420 2d2d 3e0a kassignment -->.\n-00002d40: 3c67 2069 643d 2265 6467 6531 3822 2063 <g id=\"edge18\" c\n-00002d50: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-00002d60: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00002d70: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-00002d80: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-00002d90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00002da0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-00002db0: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t......\n-00002f30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00002f40: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n-00002f50: 0a3c 6720 6964 3d22 615f 6e6f 6465 3430 ..\n-00002fb0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .m\n-00003060: 6472 756e 3c2f 7465 7874 3e0a 3c2f 613e drun.\n-00003070: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .....mod\n-000030f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00003100: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-00003110: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00003120: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00003130: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n..\n-000031a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-00003210: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n-00003260: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00003270: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n-00003280: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n-00003290: 5f6e 6f64 6534 3122 3e3c 6120 786c 696e _node41\"><a xlin\n-000032a0: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n-000032b0: 6f64 756c 655f 5f6c 6973 7465 645f 5f66 odule__listed__f\n-000032c0: 6f72 6365 732e 7868 746d 6c22 2074 6172 orces.xhtml\" tar\n-000032d0: 6765 743d 225f 746f 7022 2078 6c69 6e6b get=\"_top\" xlink\n-000032e0: 3a74 6974 6c65 3d22 6c69 7374 6564 5f66 :title=\"listed_f\n-000032f0: 6f72 6365 7322 3e0a 3c65 6c6c 6970 7365 orces\">.<ellipse\n-00003300: 2066 696c 6c3d 2223 6535 6363 6666 2220 fill=\"#e5ccff\" \n-00003310: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n-00003320: 783d 2231 3836 3522 2063 793d 222d 3430 x=\"1865\" cy=\"-40\n-00003330: 362e 3636 2220 7278 3d22 3530 2e38 3222 6.66\" rx=\"50.82\"\n-00003340: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n-00003350: 6578 7420 7465 7874 2d61 6e63 686f 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class=\"edge\">.<t\n-00003440: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00003450: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n-00003460: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n-00003470: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00003480: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-00003490: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.....\n-00003610: 3c67 2069 643d 226e 6f64 6534 3322 2063 .module_src_g\n-00003640: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald...ewald.\n-00003770: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-00003780: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00003790: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-000037a0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-000037b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000037c0: 6373 5f65 7761 6c64 202d 2d3e 0a3c 6720 cs_ewald -->..module_src_grom\n-00003800: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-00003810: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n-00003820: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00003830: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald..<\n-000038d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-000038e0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-000038f0: 706f 696e 7473 3d22 3233 3432 2e30 372c points=\"2342.07,\n-00003900: 2d31 3539 2e39 3620 3233 3532 2e30 342c -159.96 2352.04,\n-00003910: 2d31 3536 2e33 3720 3233 3432 2e30 312c -156.37 2342.01,\n-00003920: 2d31 3532 2e39 3620 3233 3432 2e30 372c -152.96 2342.07,\n-00003930: 2d31 3539 2e39 3622 2f3e 0a3c 2f67 3e0a -159.96\"/>..\n-00003940: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-00003ae0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n-00003af0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n-00003b00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00003b10: 5f67 726f 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stroke=\"#\n-000046a0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-000046b0: 3134 3037 2e38 372c 2d39 3132 2e31 3720 1407.87,-912.17 \n-000046c0: 3133 3937 2e35 2c2d 3931 342e 3334 2031 1397.5,-914.34 1\n-000046d0: 3430 362e 3936 2c2d 3931 392e 3131 2031 406.96,-919.11 1\n-000046e0: 3430 372e 3837 2c2d 3931 322e 3137 222f 407.87,-912.17\"/\n-000046f0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00004700: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-00004710: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n-00004720: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00004730: 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 2069 _gmxlib -->.<g i\n-00004740: 643d 2265 6467 6532 3522 2063 6c61 7373 d=\"edge25\" class\n-00004750: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00004760: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00004770: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n-00004780: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00004790: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n-000047a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000047b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-000047c0: 6662 6662 6622 2064 3d22 4d31 3834 382e fbfbf\" d=\"M1848.\n-000047d0: 3439 2c2d 3935 392e 3534 4331 3832 342e 49,-959.54C1824.\n-000047e0: 3633 2c2d 3933 342e 3937 2031 3736 372e 63,-934.97 1767.\n-000047f0: 3636 2c2d 3837 372e 3339 2031 3731 362c 66,-877.39 1716,\n-00004800: 2d38 3333 2e33 3120 3137 3033 2e31 322c -833.31 1703.12,\n-00004810: 2d38 3232 2e33 3220 3136 3838 2e30 352c -822.32 1688.05,\n-00004820: 2d38 3130 2e38 3520 3136 3735 2e37 372c -810.85 1675.77,\n-00004830: 2d38 3031 2e38 3422 2f3e 0a3c 706f 6c79 -801.84\"/>.<poly\n-00004840: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n-00004850: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n-00004860: 6266 2220 706f 696e 7473 3d22 3136 3737 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6c65 696f 3c2f 7469 746c 653e s_fileio\n-00004960: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-00004ac0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n-00004b30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00004b40: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n-00004b50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00004b60: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-00004b70: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-00004d70: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n-00004de0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004df0: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n-00004e00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00004e10: 735f 6e62 6e78 6d3c 2f74 6974 6c65 3e0a s_nbnxm.\n-00004e20: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n-00004f70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n-00004f80: 6172 6477 6172 653c 2f74 6974 6c65 3e0a 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7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-00005270: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n-00005280: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00005290: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->.<g i\n-000052a0: 643d 2265 6467 6532 3322 2063 6c61 7373 d=\"edge23\" class\n-000052b0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-000052c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000052d0: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n-000052e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000052f0: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n-00005300: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00005310: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00005320: 6266 6266 6266 2220 643d 224d 3138 3338 bfbfbf\" d=\"M1838\n-00005330: 2e30 362c 2d39 3833 2e32 3343 3138 3130 .06,-983.23C1810\n-00005340: 2e32 312c 2d39 3934 2e30 3120 3137 3632 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6226 2334 353b 2667 743b 6d6f mdlib->mo\n-00006d50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00006d60: 5f74 7261 6a65 6374 6f72 7920 2d2d 3e0a _trajectory -->.\n-00006d70: 3c67 2069 643d 2265 6467 6533 3522 2063 <g id=\"edge35\" c\n-00006d80: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-00006d90: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00006da0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00006db0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00006dc0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-00006dd0: 7279 3c2f 7469 746c 653e 0a3c 7061 7468 ry......mod\n-00007130: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007140: 7461 626c 6573 3c2f 7469 746c 653e 0a3c tables.<\n-00007150: 6720 6964 3d22 615f 6e6f 6465 3134 223e g id=\"a_node14\">\n-00007160: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 .\n-000071b0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .tab\n-00007260: 6c65 733c 2f74 6578 743e 0a3c 2f61 3e0a les..\n-00007270: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....module_src_gro\n-000072f0: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-00007300: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00007310: 6f6d 6163 735f 7461 626c 6573 3c2f 7469 omacs_tables......modul\n-000074d0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-000074e0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-000074f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-00007500: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom......module_src_gro\n-000076e0: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-000076f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00007700: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm......mod\n-00007880: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007890: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-000078a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 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726f 6b65 3d22 \"black\" stroke=\"\n-00007c50: 626c 6163 6b22 2070 6f69 6e74 733d 2231 black\" points=\"1\n-00007c60: 3239 342e 3139 2c2d 3734 312e 3933 2031 294.19,-741.93 1\n-00007c70: 3238 362e 3531 2c2d 3733 342e 3633 2031 286.51,-734.63 1\n-00007c80: 3238 372e 3936 2c2d 3734 352e 3132 2031 287.96,-745.12 1\n-00007c90: 3239 342e 3139 2c2d 3734 312e 3933 222f 294.19,-741.93\"/\n-00007ca0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00007cb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00007cc0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n-00007cd0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007ce0: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->.<g i\n-00007cf0: 643d 2265 6467 6533 3822 2063 6c61 7373 d=\"edge38\" class\n-00007d00: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00007d10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00007d20: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n-00007d30: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00007d40: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes</tit\n-00007d50: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00007d60: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n-00007d70: 6422 2064 3d22 4d31 3339 302e 3034 2c2d d\" d=\"M1390.04,-\n-00007d80: 3931 392e 3735 4331 3431 372e 3333 2c2d 919.75C1417.33,-\n-00007d90: 3933 352e 3331 2031 3436 382e 3139 2c2d 935.31 1468.19,-\n-00007da0: 3936 372e 3039 2031 3531 352c 2d39 3835 967.09 1515,-985\n-00007db0: 2e39 3220 3135 3539 2e38 362c 2d31 3030 .92 1559.86,-100\n-00007dc0: 332e 3936 2031 3631 332e 3534 2c2d 3130 3.96 1613.54,-10\n-00007dd0: 3137 2e31 3520 3136 3439 2e38 342c 2d31 17.15 1649.84,-1\n-00007de0: 3032 352e 3137 222f 3e0a 3c70 6f6c 7967 025.17\"/>.<polyg\n-00007df0: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n-00007e00: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n-00007e10: 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6d61 6373 dule_src_gromacs\n-00008030: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-00008040: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00008050: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n-00008060: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics.....<\n-00008200: 6720 6964 3d22 6564 6765 3532 2220 636c g id=\"edge52\" cl\n-00008210: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-00008230: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n-00008240: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00008250: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd.\n-000083e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n-00008450: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n-000084a0: 0a3c 6720 6964 3d22 6564 6765 3436 2220 ..module_src_\n-000084d0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-000084e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000084f0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f 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2031 3738 382e 3138 2c2d 3534 352e .7 1788.18,-545.\n-000085f0: 3538 2031 3738 382e 3932 2c2d 3531 392e 58 1788.92,-519.\n-00008600: 3520 3138 3133 2c2d 3435 362e 3039 2031 5 1813,-456.09 1\n-00008610: 3831 372e 3433 2c2d 3434 342e 3433 2031 817.43,-444.43 1\n-00008620: 3832 362e 312c 2d34 3333 2e37 3820 3138 826.1,-433.78 18\n-00008630: 3335 2e32 332c 2d34 3235 2e34 3522 2f3e 35.23,-425.45\"/>\n-00008640: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....mo\n-00008720: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00008730: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-00008740: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00008750: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n-00008760: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00008930: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n-000089a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000089b0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-000089c0: 6f64 756c 655f 7372 635f 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81,-166.12 2353.\n-00009b90: 3635 2c2d 3136 302e 3238 2032 3334 332e 65,-160.28 2343.\n-00009ba0: 312c 2d31 3539 2e33 3320 3233 3434 2e38 1,-159.33 2344.8\n-00009bb0: 312c 2d31 3636 2e31 3222 2f3e 0a3c 2f67 1,-166.12\"/>.</g\n-00009bc0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-00009bd0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00009be0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00009bf0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-00009c00: 6c61 7273 696d 756c 6174 6f72 202d 2d3e larsimulator -->\n-00009c10: 0a3c 6720 6964 3d22 6564 6765 3634 2220 .<g id=\"edge64\" \n-00009c20: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00009c30: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00009c40: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n-00009c50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00009c60: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n-00009c70: 7273 696d 756c 6174 6f72 3c2f 7469 746c rsimulator</titl\n-00009c80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00009c90: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n-00009ca0: 2220 643d 224d 3839 312e 3139 2c2d 3635 \" d=\"M891.19,-65\n-00009cb0: 342e 3643 3939 302e 332c 2d36 3435 2e35 4.6C990.3,-645.5\n-00009cc0: 3520 3133 3433 2e34 392c 2d36 3134 2e37 5 1343.49,-614.7\n-00009cd0: 3120 3134 3934 2e31 372c 2d36 3031 2e39 1 1494.17,-601.9\n-00009ce0: 3122 2f3e 0a3c 706f 6c79 676f 6e20 6669 1\"/>.<polygon fi\n-00009cf0: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n-00009d00: 2272 6564 2220 706f 696e 7473 3d22 3134 \"red\" points=\"14\n-00009d10: 3934 2e35 362c 2d36 3035 2e33 3920 3135 94.56,-605.39 15\n-00009d20: 3034 2e32 332c 2d36 3031 2e30 3620 3134 04.23,-601.06 14\n-00009d30: 3933 2e39 372c 2d35 3938 2e34 3120 3134 93.97,-598.41 14\n-00009d40: 3934 2e35 362c 2d36 3035 2e33 3922 2f3e 94.56,-605.39\"/>\n-00009d50: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00009d60: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00009d70: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n-00009d80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00009d90: 6d64 7370 616e 202d 2d3e 0a3c 6720 6964 mdspan -->.<g id\n-00009da0: 3d22 6564 6765 3539 2220 636c 6173 733d =\"edge59\" class=\n-00009db0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00009dc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00009dd0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n-00009de0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00009df0: 6163 735f 6d64 7370 616e 3c2f 7469 746c acs_mdspan</titl\n-00009e00: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00009e10: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n-00009e20: 2220 643d 224d 3833 382e 3737 2c2d 3635 \" d=\"M838.77,-65\n-00009e30: 342e 3638 4338 3030 2e35 2c2d 3635 302e 4.68C800.5,-650.\n-00009e40: 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362c 2d31 168.71 423.76,-1\n-00009f30: 3739 2e33 2034 3330 2e33 382c 2d31 3737 79.3 430.38,-177\n-00009f40: 2e30 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d .03\"/>.</g>.<!--\n-00009f50: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-00009f60: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n-00009f70: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00009f80: 6f6d 6163 735f 676d 786c 6962 202d 2d3e omacs_gmxlib -->\n-00009f90: 0a3c 6720 6964 3d22 6564 6765 3632 2220 .<g id=\"edge62\" \n-00009fa0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00009fb0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00009fc0: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n-00009fd0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00009fe0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00009ff0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n-0000a1a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000a1b0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n-0000a1c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000a1d0: 6163 735f 7472 616a 6563 746f 7279 3c2f acs_trajectory</\n-0000a1e0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0000a1f0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0000a200: 2223 6266 6266 6266 2220 643d 224d 3833 \"#bfbfbf\" d=\"M83\n-0000a210: 382e 3734 2c2d 3635 342e 3332 4337 3530 8.74,-654.32C750\n-0000a220: 2c2d 3634 342e 3831 2034 3630 2e33 392c ,-644.81 460.39,\n-0000a230: 2d36 3133 2e37 3720 3334 352e 3034 2c2d -613.77 345.04,-\n-0000a240: 3630 312e 3431 222f 3e0a 3c70 6f6c 7967 601.41\"/>.<polyg\n-0000a250: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n-0000a260: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n-0000a270: 6622 2070 6f69 6e74 733d 2233 3435 2e34 f\" points=\"345.4\n-0000a280: 2c2d 3539 372e 3933 2033 3335 2e30 382c ,-597.93 335.08,\n-0000a290: 2d36 3030 2e33 3520 3334 342e 3635 2c2d -600.35 344.65,-\n-0000a2a0: 3630 342e 3839 2033 3435 2e34 2c2d 3539 604.89 345.4,-59\n-0000a2b0: 372e 3933 222f 3e0a 3c2f 673e 0a3c 212d 7.93\"/>.</g>.<!-\n-0000a2c0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0000a2d0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-0000a2e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000a2f0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-0000a300: 6974 7920 2d2d 3e0a 3c67 2069 643d 2265 ity -->.<g id=\"e\n-0000a310: 6467 6536 3322 2063 6c61 7373 3d22 6564 dge63\" class=\"ed\n-0000a320: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-0000a330: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-0000a340: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n-0000a350: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000a360: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n-0000a370: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000a380: 3d22 6e6f 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6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000a560: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n-0000a570: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000a580: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000a590: 7265 6422 2064 3d22 4d38 3839 2e32 2c2d red\" d=\"M889.2,-\n-0000a5a0: 3636 342e 3235 4339 3430 2e36 372c 2d36 664.25C940.67,-6\n-0000a5b0: 3736 2e34 3520 3130 3535 2e33 322c 2d37 76.45 1055.32,-7\n-0000a5c0: 3036 2e33 3320 3130 3537 2c2d 3730 372e 06.33 1057,-707.\n-0000a5d0: 3537 2031 3038 332e 3433 2c2d 3732 372e 57 1083.43,-727.\n-0000a5e0: 3133 2031 3038 332e 3131 2c2d 3734 302e 13 1083.11,-740.\n-0000a5f0: 3139 2031 3039 362c 2d37 3730 2e34 3420 19 1096,-770.44 \n-0000a600: 3131 3233 2e34 342c 2d38 3334 2e38 3520 1123.44,-834.85 \n-0000a610: 3131 3038 2e33 322c 2d38 3538 2e33 3320 1108.32,-858.33 \n-0000a620: 3131 3335 2c2d 3932 332e 3035 2031 3134 1135,-923.05 114\n-0000a630: 372e 3336 2c2d 3935 332e 3033 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src_gromacs_file\n-0000a720: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n-0000a730: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-0000a740: 6d70 6174 202d 2d3e 0a3c 6720 6964 3d22 mpat -->.<g id=\"\n-0000a750: 6564 6765 3635 2220 636c 6173 733d 2265 edge65\" class=\"e\n-0000a760: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-0000a770: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000a780: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n-0000a790: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000a7a0: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n-0000a7b0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n-0000a9a0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-0000a9b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000a9c0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-0000a9d0: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh......module_src_grom\n-0000ab70: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n-0000ab80: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n-0000ab90: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n-0000aba0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-0000acf0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-0000ad60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000ad70: 6373 5f6d 6472 756e 7574 696c 6974 7926 cs_mdrunutility&\n-0000ad80: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000ad90: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-0000ada0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......module_\n-0000afb0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0000afc0: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n-0000afd0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000afe0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n-0000aff0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0000b000: 6f6e 6522 2073 7472 6f6b 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nts=\"893.2,-642.\n-0000b0f0: 3133 2038 3835 2e34 352c 2d36 3439 2e33 13 885.45,-649.3\n-0000b100: 3420 3839 362e 3031 2c2d 3634 382e 3534 4 896.01,-648.54\n-0000b110: 2038 3933 2e32 2c2d 3634 322e 3133 222f 893.2,-642.13\"/\n-0000b120: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-0000b130: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000b140: 6472 756e 7574 696c 6974 7926 2334 353b drunutility-\n-0000b150: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000b160: 726f 6d61 6373 5f68 6172 6477 6172 6520 romacs_hardware \n-0000b170: 2d2d 3e0a 3c67 2069 643d 2265 6467 6537 -->.<g id=\"edge7\n-0000b180: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n-0000b190: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0000b1a0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-0000b1b0: 7574 696c 6974 7926 2334 353b 2667 743b utility->\n-0000b1c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000b1d0: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n-0000b1e0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000b1f0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-0000b200: 6662 6662 6622 2064 3d22 4d31 3536 312e fbfbf\" d=\"M1561.\n-0000b210: 3531 2c2d 3333 302e 3134 4331 3536 322e 51,-330.14C1562.\n-0000b220: 3336 2c2d 3330 372e 3735 2031 3536 342c 36,-307.75 1564,\n-0000b230: 2d32 3539 2e36 3620 3135 3634 2c2d 3231 -259.66 1564,-21\n-0000b240: 392e 3035 2031 3536 342c 2d32 3139 2e30 9.05 1564,-219.0\n-0000b250: 3520 3135 3634 2c2d 3231 392e 3035 2031 5 1564,-219.05 1\n-0000b260: 3536 342c 2d31 3534 2e31 3820 3135 3634 564,-154.18 1564\n-0000b270: 2c2d 3731 2e31 3720 3231 3936 2e33 312c ,-71.17 2196.31,\n-0000b280: 2d33 392e 3635 2032 3337 392e 372c 2d33 -39.65 2379.7,-3\n-0000b290: 322e 3235 222f 3e0a 3c70 6f6c 7967 6f6e 2.25\"/>.<polygon\n-0000b2a0: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-0000b2b0: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n-0000b2c0: 2070 6f69 6e74 733d 2232 3338 302e 3032 points=\"2380.02\n-0000b2d0: 2c2d 3335 2e37 3420 3233 3839 2e38 372c ,-35.74 2389.87,\n-0000b2e0: 2d33 312e 3835 2032 3337 392e 3734 2c2d -31.85 2379.74,-\n-0000b2f0: 3238 2e37 3520 3233 3830 2e30 322c 2d33 28.75 2380.02,-3\n-0000b300: 352e 3734 222f 3e0a 3c2f 673e 0a3c 212d 5.74\"/>.</g>.<!-\n-0000b310: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0000b320: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-0000b330: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n-0000b340: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-0000b350: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n-0000b360: 6964 3d22 6564 6765 3732 2220 636c 6173 id=\"edge72\" clas\n-0000b370: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-0000b380: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-0000b390: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-0000b3a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000b3b0: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n-0000b3c0: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n-0000b3d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n-0000b4f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000b500: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-0000b510: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n-0000b520: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000b530: 6474 7970 6573 202d 2d3e 0a3c 6720 6964 dtypes -->..m\n-0000b560: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000b570: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n-0000b580: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000b590: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-0000b5a0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....<\n-0000b7a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000b7b0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-0000b7c0: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n-0000b7d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000b7e0: 6472 756e 202d 2d3e 0a3c 6720 6964 3d22 drun -->..mod\n-0000b810: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000b820: 6d64 7275 6e75 7469 6c69 7479 2623 3435 mdrunutility-\n-0000b830: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000b840: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun</t\n-0000b850: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000b860: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000b870: 7265 6422 2064 3d22 4d31 3533 382e 3334 red\" d=\"M1538.34\n-0000b880: 2c2d 3333 312e 3943 3135 3232 2e32 382c ,-331.9C1522.28,\n-0000b890: 2d33 3232 2e38 3120 3135 3031 2e30 392c -322.81 1501.09,\n-0000b8a0: 2d33 3039 2e36 3920 3134 3835 2e33 342c -309.69 1485.34,\n-0000b8b0: 2d32 3939 2e31 3722 2f3e 0a3c 706f 6c79 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6c65 6374 696f 6e3c 2f74 6578 743e selection\n-0000bac0: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n-0000bad0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n-0000bb40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n-0000bb50: 656c 6563 7469 6f6e 2623 3435 3b26 6774 election->\n-0000bb60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000bb70: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n-0000bb80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0000bb90: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n-0000bba0: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n-0000bbb0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0000bbc0: 4d31 3830 392e 352c 2d37 3139 2e35 3743 M1809.5,-719.57C\n-0000bbd0: 3139 3733 2e31 2c2d 3731 362e 3733 2032 1973.1,-716.73 2\n-0000bbe0: 3538 392c 2d36 3935 2e32 3720 3235 3839 589,-695.27 2589\n-0000bbf0: 2c2d 3533 332e 3420 3235 3839 2c2d 3533 ,-533.4 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202d 2d3e 0a3c cs_options -->.<\n-0000c080: 6720 6964 3d22 6e6f 6465 3338 2220 636c g id=\"node38\" cl\n-0000c090: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.<tit\n-0000c0a0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0000c0b0: 6f6d 6163 735f 6f70 7469 6f6e 733c 2f74 omacs_options</t\n-0000c0c0: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n-0000c0d0: 6f64 6533 3822 3e3c 6120 786c 696e 6b3a ode38\"><a xlink:\n-0000c0e0: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n-0000c0f0: 756c 655f 5f6f 7074 696f 6e73 2e78 6874 ule__options.xht\n-0000c100: 6d6c 2220 7461 7267 6574 3d22 5f74 6f70 ml\" target=\"_top\n-0000c110: 2220 786c 696e 6b3a 7469 746c 653d 226f \" xlink:title=\"o\n-0000c120: 7074 696f 6e73 223e 0a3c 656c 6c69 7073 ptions\">.<ellips\n-0000c130: 6520 6669 6c6c 3d22 2366 6665 3463 6322 e fill=\"#ffe4cc\"\n-0000c140: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-0000c150: 6378 3d22 3130 3435 2220 6379 3d22 2d31 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6d64 7370 616e 3c2f 7469 746c 653e 0a3c mdspan.<\n-0000df80: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000df90: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-0000dfa0: 224d 3335 362e 3539 2c2d 3230 362e 3136 \"M356.59,-206.16\n-0000dfb0: 4333 3637 2e37 322c 2d31 3937 2e32 3420 C367.72,-197.24 \n-0000dfc0: 3338 332e 3731 2c2d 3138 342e 3434 2033 383.71,-184.44 3\n-0000dfd0: 3936 2e37 322c 2d31 3734 2e30 3222 2f3e 96.72,-174.02\"/>\n-0000dfe0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_gro\n-0000e0a0: 6d61 6373 5f73 696d 643c 2f74 6974 6c65 macs_simd..<\n-0000e110: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n-0000e120: 6665 3463 6322 2073 7472 6f6b 653d 2262 fe4cc\" stroke=\"b\n-0000e130: 6c61 636b 2220 6378 3d22 3230 3130 2220 lack\" cx=\"2010\" \n-0000e140: 6379 3d22 2d31 3232 332e 3937 2220 7278 cy=\"-1223.97\" rx\n-0000e150: 3d22 3237 2220 7279 3d22 3133 2e33 3722 =\"27\" ry=\"13.37\"\n-0000e160: 2f3e 0a3c 7465 7874 2074 6578 742d 616e />.sim\n-0000e1c0: 643c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f d......mod\n-0000e230: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000e240: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n-0000e250: 696f 6e73 3c2f 7469 746c 653e 0a3c 6720 ions...<\n-0000e330: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-0000e340: 3d22 6d69 6464 6c65 2220 783d 2235 3437 =\"middle\" x=\"547\n-0000e350: 2220 793d 222d 3738 312e 3338 2220 666f \" y=\"-781.38\" fo\n-0000e360: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-0000e370: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-0000e380: 3130 2e30 3022 3e63 6f72 7265 6c61 7469 10.00\">correlati\n-0000e390: 6f6e 6675 6e63 7469 6f6e 733c 2f74 6578 onfunctions......module_\n-0000e430: 7372 635f 6772 6f6d 6163 735f 636f 7272 src_gromacs_corr\n-0000e440: 656c 6174 696f 6e66 756e 6374 696f 6e73 elationfunctions\n-0000e450: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000e460: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-0000e470: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......module\n-0000e600: 5f73 7263 5f67 726f 6d61 6373 5f63 6f72 _src_gromacs_cor\n-0000e610: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n-0000e620: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0000e630: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-0000e640: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n-0000e650: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n-0000e730: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000e740: 726f 6d61 6373 5f66 6674 202d 2d3e 0a3c romacs_fft -->.<\n-0000e750: 6720 6964 3d22 6e6f 6465 3434 2220 636c g id=\"node44\" cl\n-0000e760: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.module_src_gr\n-0000e780: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft..fft....mo\n-0000e8c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000e8d0: 5f63 6f72 7265 6c61 7469 6f6e 6675 6e63 _correlationfunc\n-0000e8e0: 7469 6f6e 7326 2334 353b 2667 743b 6d6f tions->mo\n-0000e8f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000e900: 5f66 6674 3c2f 7469 746c 653e 0a3c 7061 _fft...\n-0000ea70: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n-0000eae0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000eaf0: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n-0000eb00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000eb10: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n-0000eb20: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000eb30: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0000eb40: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-0000eb50: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0000eb60: 224d 3132 3535 2e34 342c 2d32 3331 2e35 \"M1255.44,-231.5\n-0000eb70: 3943 3132 3631 2e39 2c2d 3236 332e 3637 9C1261.9,-263.67\n-0000eb80: 2031 3238 302e 3832 2c2d 3335 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text>.</a>.</g>.\n+000023a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+000023b0: 5f73 7263 5f70 726f 6772 616d 735f 6d64 _src_programs_md\n+000023c0: 7275 6e5f 7465 7374 7326 2334 353b 2667 run_tests-&g\n+000023d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000023e0: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+000023f0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00002400: 3238 3322 2063 6c61 7373 3d22 6564 6765 283\" class=\"edge\n+00002410: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00002420: 5f73 7263 5f70 726f 6772 616d 735f 6d64 _src_programs_md\n+00002430: 7275 6e5f 7465 7374 7326 2334 353b 2667 run_tests-&g\n+00002440: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00002450: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00002460: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+000025a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module\n+00002660: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00002670: 616e 613c 2f74 6974 6c65 3e0a 3c65 6c6c ana..gmxana.<\n+00002740: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n+00002790: 6720 6964 3d22 6564 6765 3238 3422 2063 g id=\"edge284\" c\n+000027a0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_p\n+000027c0: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n+000027d0: 7374 7326 2334 353b 2667 743b 6d6f 6475 sts->modu\n+000027e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000027f0: 6d78 616e 613c 2f74 6974 6c65 3e0a 3c70 mxana....<\n+00002a40: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00002a50: 726f 6d61 6373 5f70 6263 7574 696c 202d romacs_pbcutil -\n+00002a60: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3222 ->..<\n+00002a80: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00002a90: 5f67 726f 6d61 6373 5f70 6263 7574 696c _gromacs_pbcutil\n+00002aa0: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..\n+00002b60: 7062 6375 7469 6c3c 2f74 6578 743e 0a3c pbcutil.<\n+00002b70: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00002bc0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00002bd0: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+00002be0: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n+00002bf0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00002c00: 653d 2262 6c61 636b 2220 6378 3d22 3138 e=\"black\" cx=\"18\n+00002c10: 3937 2e35 3622 2063 793d 222d 3130 3335 97.56\" cy=\"-1035\n+00002c20: 2e33 3622 2072 783d 2233 392e 3722 2072 .36\" rx=\"39.7\" r\n+00002c30: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+00002c40: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+00002c50: 6964 646c 6522 2078 3d22 3138 3937 2e35 iddle\" x=\"1897.5\n+00002c60: 3622 2079 3d22 2d31 3033 322e 3836 2220 6\" y=\"-1032.86\" \n+00002c70: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n+00002c80: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" 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6772 -- module_src_gr\n+00002e60: 6f6d 6163 735f 6d61 7468 202d 2d3e 0a3c omacs_math -->.<\n+00002e70: 6720 6964 3d22 6e6f 6465 3322 2063 6c61 g id=\"node3\" cla\n+00002e80: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.<titl\n+00002e90: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00002ea0: 6d61 6373 5f6d 6174 683c 2f74 6974 6c65 macs_math</title\n+00002eb0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00002ec0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00002ed0: 3d22 626c 6163 6b22 2063 783d 2233 3536 =\"black\" cx=\"356\n+00002ee0: 2e35 3622 2063 793d 222d 3231 382e 3035 .56\" cy=\"-218.05\n+00002ef0: 2220 7278 3d22 3237 2220 7279 3d22 3133 \" rx=\"27\" ry=\"13\n+00002f00: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n+00002f10: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n+00002f20: 2220 783d 2233 3536 2e35 3622 2079 3d22 \" x=\"356.56\" y=\"\n+00002f30: 2d32 3135 2e35 3522 2066 6f6e 742d 6661 -215.55\" font-fa\n+00002f40: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n+00002f50: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n+00002f60: 223e 6d61 7468 3c2f 7465 7874 3e0a 3c2f \">math</text>.</\n+00002f70: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00002f80: 7263 5f67 726f 6d61 6373 5f6d 6174 6826 rc_gromacs_math&\n+00002f90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00002fa0: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n+00002fb0: 6e20 2d2d 3e0a 3c67 2069 643d 2265 6467 n -->.<g id=\"edg\n+00002fc0: 6532 2220 636c 6173 733d 2265 6467 6522 e2\" class=\"edge\"\n+00002fd0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00002fe0: 7372 635f 6772 6f6d 6163 735f 6d61 7468 src_gromacs_math\n+00002ff0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00003000: 7372 635f 6772 6f6d 6163 735f 6d64 7370 src_gromacs_mdsp\n+00003010: 616e 3c2f 7469 746c 653e 0a3c 7061 7468 an..\n+000030e0: 0a3c 2f67 3e0a 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646c xt-anchor=\"middl\n+00003210: 6522 2078 3d22 3132 3638 2e35 3622 2079 e\" x=\"1268.56\" y\n+00003220: 3d22 2d37 3831 2e33 3822 2066 6f6e 742d =\"-781.38\" font-\n+00003230: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+00003240: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+00003250: 3030 223e 696d 643c 2f74 6578 743e 0a3c 00\">imd</text>.<\n+00003260: 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 /a>.</g>.</g>.<!\n+00003270: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00003280: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+00003290: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000032a0: 6d61 6373 5f66 696c 6569 6f20 2d2d 3e0a macs_fileio -->.\n+000032b0: 3c67 2069 643d 2265 6467 6535 2220 636c <g id=\"edge5\" cl\n+000032c0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+000032d0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+000032e0: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+000032f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00003300: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio</tit\n+00003310: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00003320: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00003330: 6662 6662 6622 2064 3d22 4d31 3234 342e fbfbf\" d=\"M1244.\n+00003340: 3236 2c2d 3737 372e 3839 4331 3139 312e 26,-777.89C1191.\n+00003350: 3438 2c2d 3736 372e 3038 2031 3036 362e 48,-767.08 1066.\n+00003360: 3237 2c2d 3734 312e 3432 2031 3030 352e 27,-741.42 1005.\n+00003370: 3633 2c2d 3732 382e 3939 222f 3e0a 3c70 63,-728.99\"/>.<p\n+00003380: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00003390: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+000033a0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+000033b0: 3030 362e 3238 2c2d 3732 352e 3535 2039 006.28,-725.55 9\n+000033c0: 3935 2e37 382c 2d37 3236 2e39 3720 3130 95.78,-726.97 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5;>module_src\n+00003620: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n+00003630: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00003640: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00003650: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00003660: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00003670: 2220 643d 224d 3132 3933 2e33 332c 2d37 \" d=\"M1293.33,-7\n+00003680: 3839 2e33 3543 3133 3433 2e33 362c 2d37 89.35C1343.36,-7\n+00003690: 3939 2e32 3520 3134 3536 2e31 342c 2d38 99.25 1456.14,-8\n+000036a0: 3233 2e31 3620 3135 3135 2e39 2c2d 3833 23.16 1515.9,-83\n+000036b0: 362e 3435 222f 3e0a 3c70 6f6c 7967 6f6e 6.45\"/>.<polygon\n+000036c0: 2066 696c 6c3d 2223 3238 3266 6363 2220 fill=\"#282fcc\" \n+000036d0: 7374 726f 6b65 3d22 2332 3832 6663 6322 stroke=\"#282fcc\"\n+000036e0: 2070 6f69 6e74 733d 2231 3531 352e 3139 points=\"1515.19\n+000036f0: 2c2d 3833 392e 3838 2031 3532 352e 3732 ,-839.88 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3037 2220 7279 3d22 3133 2e33 3722 2f3e 07\" ry=\"13.37\"/>\n+000037f0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .<text text-anch\n+00003800: 6f72 3d22 6d69 6464 6c65 2220 783d 2231 or=\"middle\" x=\"1\n+00003810: 3135 302e 3536 2220 793d 222d 3237 382e 150.56\" y=\"-278.\n+00003820: 3432 2220 666f 6e74 2d66 616d 696c 793d 42\" font-family=\n+00003830: 2246 7265 6553 616e 7322 2066 6f6e 742d \"FreeSans\" font-\n+00003840: 7369 7a65 3d22 3130 2e30 3022 3e6d 646c size=\"10.00\">mdl\n+00003850: 6962 3c2f 7465 7874 3e0a 3c2f 673e 0a3c ib</text>.</g>.<\n+00003860: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00003870: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+00003880: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00003890: 6f6d 6163 735f 6d64 6c69 6220 2d2d 3e0a omacs_mdlib -->.\n+000038a0: 3c67 2069 643d 2265 6467 6537 2220 636c <g id=\"edge7\" cl\n+000038b0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+000038c0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+000038d0: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+000038e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000038f0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+00003900: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00003910: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00003920: 6266 6266 2220 643d 224d 3132 3532 2e39 bfbf\" d=\"M1252.9\n+00003930: 342c 2d37 3732 2e38 4331 3230 372e 3139 4,-772.8C1207.19\n+00003940: 2c2d 3733 372e 3839 2031 3037 362e 342c ,-737.89 1076.4,\n+00003950: 2d36 3136 2e39 3920 3130 3336 2e35 362c -616.99 1036.56,\n+00003960: 2d34 3832 2e39 3620 3130 3333 2e31 362c -482.96 1033.16,\n+00003970: 2d34 3731 2e35 3120 3130 3331 2e32 372c -471.51 1031.27,\n+00003980: 2d34 3636 2e38 2031 3033 362e 3536 2c2d -466.8 1036.56,-\n+00003990: 3435 362e 3039 2031 3034 382e 3231 2c2d 456.09 1048.21,-\n+000039a0: 3433 322e 3520 3130 3637 2e34 382c 2d34 432.5 1067.48,-4\n+000039b0: 3430 2e39 3220 3130 3833 2e35 362c 2d34 40.92 1083.56,-4\n+000039c0: 3230 2e30 3920 3130 3938 2e33 322c 2d34 20.09 1098.32,-4\n+000039d0: 3030 2e39 3720 3131 3232 2e31 382c 2d33 00.97 1122.18,-3\n+000039e0: 3336 2e39 2031 3133 372e 3631 2c2d 3330 36.9 1137.61,-30\n+000039f0: 332e 3134 222f 3e0a 3c70 6f6c 7967 6f6e 3.14\"/>.<polygon\n+00003a00: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+00003a10: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n+00003a20: 2070 6f69 6e74 733d 2231 3134 302e 3737 points=\"1140.77\n+00003a30: 2c2d 3330 342e 3634 2031 3134 312e 3931 ,-304.64 1141.91\n+00003a40: 2c2d 3239 342e 3120 3131 3334 2e34 352c ,-294.1 1134.45,\n+00003a50: 2d33 3031 2e36 3220 3131 3430 2e37 372c -301.62 1140.77,\n+00003a60: 2d33 3034 2e36 3422 2f3e 0a3c 2f67 3e0a -304.64\"/>.</g>.\n+00003a70: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00003a80: 6772 6f6d 6163 735f 6d64 7479 7065 7320 gromacs_mdtypes \n+00003a90: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6533 -->.<g id=\"node3\n+00003aa0: 3122 2063 6c61 7373 3d22 6e6f 6465 223e 1\" class=\"node\">\n+00003ab0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00003ac0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00003ad0: 6573 3c2f 7469 746c 653e 0a3c 656c 6c69 es..\n+00003b90: 6d64 7479 7065 733c 2f74 6578 743e 0a3c mdtypes.<\n+00003ba0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n+00003c10: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+00003c20: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00003c30: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00003c40: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......\n+00003dc0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00003dd0: 635f 6772 6f6d 6163 735f 696d 6426 2334 c_gromacs_imd\n+00003de0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00003df0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+00003e00: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line..\n+00003f10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n+00003f80: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mo\n+00003fd0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00003fe0: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+00003ff0: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n+00004000: 6f64 6534 3122 3e3c 6120 786c 696e 6b3a ode41\"><a xlink:\n+00004010: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+00004020: 756c 655f 5f6d 6472 756e 7574 696c 6974 ule__mdrunutilit\n+00004030: 792e 7868 746d 6c22 2074 6172 6765 743d y.xhtml\" target=\n+00004040: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n+00004050: 6c65 3d22 6d64 7275 6e75 7469 6c69 7479 le=\"mdrunutility\n+00004060: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+00004070: 3d22 2365 3563 6366 6622 2073 7472 6f6b =\"#e5ccff\" strok\n+00004080: 653d 2262 6c61 636b 2220 6378 3d22 3131 e=\"black\" cx=\"11\n+00004090: 3833 2e35 3622 2063 793d 222d 3539 352e 83.56\" cy=\"-595.\n+000040a0: 3237 2220 7278 3d22 3437 2e32 3522 2072 27\" rx=\"47.25\" r\n+000040b0: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+000040c0: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+000040d0: 6964 646c 6522 2078 3d22 3131 3833 2e35 iddle\" x=\"1183.5\n+000040e0: 3622 2079 3d22 2d35 3932 2e37 3722 2066 6\" y=\"-592.77\" f\n+000040f0: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+00004100: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+00004110: 2231 302e 3030 223e 6d64 7275 6e75 7469 \"10.00\">mdrunuti\n+00004120: 6c69 7479 3c2f 7465 7874 3e0a 3c2f 613e lity</text>.</a>\n+00004130: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .</g>.</g>.<!-- \n+00004140: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004150: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n+00004160: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004170: 735f 6d64 7275 6e75 7469 6c69 7479 202d s_mdrunutility -\n+00004180: 2d3e 0a3c 6720 6964 3d22 6564 6765 3822 ->.<g id=\"edge8\"\n+00004190: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+000041a0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000041b0: 5f67 726f 6d61 6373 5f69 6d64 2623 3435 _gromacs_imd-\n+000041c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000041d0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n+000041e0: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity......module\n+00004330: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00004340: 6c69 623c 2f74 6974 6c65 3e0a 3c65 6c6c lib..gmxlib.<\n+00004410: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n+00004480: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n+00004490: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000044a0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+000044b0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b..\n+000045b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ..\n+00004670: 0a3c 6720 6964 3d22 6564 6765 3235 2220 ..module_src_\n+000046a0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+000046b0: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+000046c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000046d0: 5f69 6d64 3c2f 7469 746c 653e 0a3c 7061 _imd..\n+00004790: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ..\n+00004a60: 0a3c 6720 6964 3d22 6e6f 6465 3132 2220 ..module_src_\n+00004a90: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+00004aa0: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c67 orces.<\n+00004ac0: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n+00004ad0: 6f75 705f 5f6d 6f64 756c 655f 5f6c 6973 oup__module__lis\n+00004ae0: 7465 645f 5f66 6f72 6365 732e 7868 746d ted__forces.xhtm\n+00004af0: 6c22 2074 6172 6765 743d 225f 746f 7022 l\" target=\"_top\"\n+00004b00: 2078 6c69 6e6b 3a74 6974 6c65 3d22 6c69 xlink:title=\"li\n+00004b10: 7374 6564 5f66 6f72 6365 7322 3e0a 3c65 sted_forces\">..listed_forces\n+00004be0: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......mo\n+00004c70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00004c80: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n+00004c90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00004ca0: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n+00004cb0: 5f66 6f72 6365 733c 2f74 6974 6c65 3e0a _forces.\n+00004cc0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gro\n+00004ea0: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random...random...<\n+00004fe0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+00005030: 3c67 2069 643d 2265 6467 6531 3822 2063 .module_src_g\n+00005060: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00005070: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00005080: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00005090: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n+000050a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000050b0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+000050c0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+000050d0: 3d22 352c 3222 2064 3d22 4d31 3435 342e =\"5,2\" d=\"M1454.\n+000050e0: 3231 2c2d 3130 3936 2e34 3743 3132 3332 21,-1096.47C1232\n+000050f0: 2e32 342c 2d31 3039 332e 3335 2034 3530 .24,-1093.35 450\n+00005100: 2e38 312c 2d31 3038 302e 3139 2034 3038 .81,-1080.19 408\n+00005110: 2e35 362c 2d31 3034 382e 3739 2033 3636 .56,-1048.79 366\n+00005120: 2e36 2c2d 3130 3137 2e36 3120 3335 302e .6,-1017.61 350.\n+00005130: 3536 2c2d 3931 312e 3834 2033 3530 2e35 56,-911.84 350.5\n+00005140: 362c 2d37 3834 2e38 3820 3335 302e 3536 6,-784.88 350.56\n+00005150: 2c2d 3738 342e 3838 2033 3530 2e35 362c ,-784.88 350.56,\n+00005160: 2d37 3834 2e38 3820 3335 302e 3536 2c2d -784.88 350.56,-\n+00005170: 3533 312e 3420 3335 302e 3536 2c2d 3339 531.4 350.56,-39\n+00005180: 342e 3639 2034 3135 2e38 312c 2d33 3637 4.69 415.81,-367\n+00005190: 2e39 3120 3530 382e 3536 2c2d 3236 372e .91 508.56,-267.\n+000051a0: 3438 2035 3230 2e33 2c2d 3235 342e 3736 48 520.3,-254.76\n+000051b0: 2035 3335 2e38 392c 2d32 3433 2e33 3720 535.89,-243.37 \n+000051c0: 3534 392e 3138 2c2d 3233 342e 3833 222f 549.18,-234.83\"/\n+000051d0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >..\n+00005240: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+00005290: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+000052a0: 6f6e 733c 2f74 6974 6c65 3e0a 3c67 2069 ons..<\n+00005310: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n+00005320: 6665 3463 6322 2073 7472 6f6b 653d 2262 fe4cc\" stroke=\"b\n+00005330: 6c61 636b 2220 6378 3d22 3837 302e 3536 lack\" cx=\"870.56\n+00005340: 2220 6379 3d22 2d32 392e 3434 2220 7278 \" cy=\"-29.44\" rx\n+00005350: 3d22 3333 2e38 3822 2072 793d 2231 332e =\"33.88\" ry=\"13.\n+00005360: 3337 222f 3e0a 3c74 6578 7420 7465 7874 37\"/>.\n+000053c0: 6f70 7469 6f6e 733c 2f74 6578 743e 0a3c options.<\n+000053d0: 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 /a>.....m\n+00005450: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005460: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00005470: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00005480: 7263 5f67 726f 6d61 6373 5f6f 7074 696f rc_gromacs_optio\n+00005490: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns......module_src_grom\n+00005690: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n+000056a0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000056b0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+000056c0: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld..<\n+000057b0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+000057c0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+000057d0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+000057e0: 3137 3735 2e30 372c 2d39 3236 2e39 3220 1775.07,-926.92 \n+000057f0: 3137 3832 2e35 352c 2d39 3139 2e34 3220 1782.55,-919.42 \n+00005800: 3137 3732 2e30 322c 2d39 3230 2e36 3120 1772.02,-920.61 \n+00005810: 3137 3735 2e30 372c 2d39 3236 2e39 3222 1775.07,-926.92\"\n+00005820: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />...\n+00005890: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+000058a0: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n+000058b0: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n+000058c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000058d0: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n+000058e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000058f0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00005900: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00005910: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00005920: 4d31 3531 342e 372c 2d31 3038 342e 3531 M1514.7,-1084.51\n+00005930: 4331 3532 312e 3431 2c2d 3130 3434 2e36 C1521.41,-1044.6\n+00005940: 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6c65 5f73 7263 5f67 tle>module_src_g\n+00005a30: 726f 6d61 6373 5f6d 6472 756e 3c2f 7469 romacs_mdrun</ti\n+00005a40: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n+00005a50: 6465 3230 223e 3c61 2078 6c69 6e6b 3a68 de20\"><a xlink:h\n+00005a60: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n+00005a70: 6c65 5f5f 6d64 7275 6e2e 7868 746d 6c22 le__mdrun.xhtml\"\n+00005a80: 2074 6172 6765 743d 225f 746f 7022 2078 target=\"_top\" x\n+00005a90: 6c69 6e6b 3a74 6974 6c65 3d22 6d64 7275 link:title=\"mdru\n+00005aa0: 6e22 3e0a 3c65 6c6c 6970 7365 2066 696c n\">.<ellipse fil\n+00005ab0: 6c3d 2223 6535 6363 6666 2220 7374 726f l=\"#e5ccff\" stro\n+00005ac0: 6b65 3d22 626c 6163 6b22 2063 783d 2231 ke=\"black\" cx=\"1\n+00005ad0: 3537 302e 3536 2220 6379 3d22 2d35 3332 570.56\" cy=\"-532\n+00005ae0: 2e34 2220 7278 3d22 3331 2e32 3322 2072 .4\" rx=\"31.23\" r\n+00005af0: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+00005b00: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+00005b10: 6964 646c 6522 2078 3d22 3135 3730 2e35 iddle\" x=\"1570.5\n+00005b20: 3622 2079 3d22 2d35 3239 2e39 2220 666f 6\" y=\"-529.9\" fo\n+00005b30: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00005b40: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00005b50: 3130 2e30 3022 3e6d 6472 756e 3c2f 7465 10.00\">mdrun</te\n+00005b60: 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f xt>.</a>.</g>.</\n+00005b70: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00005b80: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n+00005b90: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n+00005ba0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005bb0: 6163 735f 6d64 7275 6e20 2d2d 3e0a 3c67 acs_mdrun -->.<g\n+00005bc0: 2069 643d 2265 6467 6531 3422 2063 6c61 id=\"edge14\" cla\n+00005bd0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00005be0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f 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737.44,-1\n+00005e60: 3038 372e 3938 2035 3637 2e35 362c 2d31 087.98 567.56,-1\n+00005e70: 3034 382e 3739 2034 3834 2e32 362c 2d31 048.79 484.26,-1\n+00005e80: 3032 392e 3537 2033 3930 2e35 362c 2d31 029.57 390.56,-1\n+00005e90: 3035 382e 3938 2033 3930 2e35 362c 2d39 058.98 390.56,-9\n+00005ea0: 3733 2e34 3920 3339 302e 3536 2c2d 3937 73.49 390.56,-97\n+00005eb0: 332e 3439 2033 3930 2e35 362c 2d39 3733 3.49 390.56,-973\n+00005ec0: 2e34 3920 3339 302e 3536 2c2d 3738 322e .49 390.56,-782.\n+00005ed0: 3838 2033 3930 2e35 362c 2d37 3230 2e30 88 390.56,-720.0\n+00005ee0: 3320 3338 332e 3238 2c2d 3639 352e 3239 3 383.28,-695.29\n+00005ef0: 2034 3230 2e35 362c 2d36 3434 2e37 2034 420.56,-644.7 4\n+00005f00: 3632 2e36 362c 2d35 3837 2e35 3720 3931 62.66,-587.57 91\n+00005f10: 312c 2d33 3537 2e35 3320 3937 362e 3536 1,-357.53 976.56\n+00005f20: 2c2d 3333 302e 3335 2031 3032 322e 3936 ,-330.35 1022.96\n+00005f30: 2c2d 3331 312e 3131 2031 3037 392e 3432 ,-311.11 1079.42\n+00005f40: 2c2d 3239 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6578 7420 7465 7874 2d61 \"/>.<text text-a\n+000085c0: 6e63 686f 723d 226d 6964 646c 6522 2078 nchor=\"middle\" x\n+000085d0: 3d22 3135 3838 2e35 3622 2079 3d22 2d34 =\"1588.56\" y=\"-4\n+000085e0: 3637 2e30 3322 2066 6f6e 742d 6661 6d69 67.03\" font-fami\n+000085f0: 6c79 3d22 4672 6565 5361 6e73 2220 666f ly=\"FreeSans\" fo\n+00008600: 6e74 2d73 697a 653d 2231 302e 3030 223e nt-size=\"10.00\">\n+00008610: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+00008620: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 </text>.</a>.</g\n+00008630: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00008640: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00008650: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+00008660: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008670: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+00008680: 7220 2d2d 3e0a 3c67 2069 643d 2265 6467 r -->.<g id=\"edg\n+00008690: 6533 3322 2063 6c61 7373 3d22 6564 6765 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735f ule_src_gromacs_\n+00008870: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n+00008880: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00008890: 735f 676d 786c 6962 202d 2d3e 0a3c 6720 s_gmxlib -->.<g \n+000088a0: 6964 3d22 6564 6765 3331 2220 636c 6173 id=\"edge31\" clas\n+000088b0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+000088c0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+000088d0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+000088e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000088f0: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n+00008900: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00008910: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00008920: 6266 6266 6266 2220 643d 224d 3934 342e bfbfbf\" d=\"M944.\n+00008930: 3537 2c2d 3731 392e 3335 4339 3038 2e32 57,-719.35C908.2\n+00008940: 362c 2d37 3137 2e30 3420 3834 332e 372c 6,-717.04 843.7,\n+00008950: 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3135 362e 45 1888.92,-156.\n+00008a40: 3736 2031 3837 382e 3835 2c2d 3135 332e 76 1878.85,-153.\n+00008a50: 3435 2031 3837 382e 3939 2c2d 3136 302e 45 1878.99,-160.\n+00008a60: 3435 222f 3e0a 3c2f 673e 0a3c 212d 2d20 45\"/>.</g>.<!-- \n+00008a70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00008a80: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n+00008a90: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00008aa0: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00008ab0: 6365 735f 6177 6820 2d2d 3e0a 3c67 2069 ces_awh -->.<g i\n+00008ac0: 643d 2265 6467 6533 3422 2063 6c61 7373 d=\"edge34\" class\n+00008ad0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00008ae0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00008af0: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n+00008b00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00008b10: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00008b20: 6365 735f 6177 683c 2f74 6974 6c65 3e0a ces_awh.\n+00008b30: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....\n+00008e60: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00008e70: 635f 6772 6f6d 6163 735f 7461 736b 6173 c_gromacs_taskas\n+00008e80: 7369 676e 6d65 6e74 3c2f 7469 746c 653e signment\n+00008e90: 0a3c 6720 6964 3d22 615f 6e6f 6465 3722 .\n+00008f00: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..taskassign\n+00008fc0: 6d65 6e74 3c2f 7465 7874 3e0a 3c2f 613e ment.\n+00008fd0: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 ....<\n+00009030: 6720 6964 3d22 6564 6765 3339 2220 636c g id=\"edge39\" cl\n+00009040: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00009060: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n+00009070: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n+00009080: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00009090: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces......module_src_grom\n+00009220: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n+00009230: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n+00009240: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+00009250: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n+00009260: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00009270: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00009280: 2220 643d 224d 3137 3334 2e39 392c 2d34 \" d=\"M1734.99,-4\n+00009290: 3030 2e35 3343 3137 3938 2e33 2c2d 3339 00.53C1798.3,-39\n+000092a0: 332e 3833 2031 3930 352e 3632 2c2d 3338 3.83 1905.62,-38\n+000092b0: 302e 3135 2031 3939 352e 3536 2c2d 3335 0.15 1995.56,-35\n+000092c0: 372e 3232 2032 3033 352e 342c 2d33 3437 7.22 2035.4,-347\n+000092d0: 2e30 3620 3231 3336 2e35 352c 2d33 3138 .06 2136.55,-318\n+000092e0: 2e38 3620 3231 3639 2e35 362c 2d32 3934 .86 2169.56,-294\n+000092f0: 2e33 3520 3231 3831 2e35 312c 2d32 3835 .35 2181.51,-285\n+00009300: 2e34 3720 3231 3738 2e36 392c 2d32 3737 .47 2178.69,-277\n+00009310: 2e36 3520 3231 3839 2e35 362c 2d32 3637 .65 2189.56,-267\n+00009320: 2e34 3820 3232 3033 2e32 342c 2d32 3534 .48 2203.24,-254\n+00009330: 2e36 3820 3232 3230 2e37 332c 2d32 3433 .68 2220.73,-243\n+00009340: 2e31 3620 3232 3335 2e33 382c 2d32 3334 .16 2235.38,-234\n+00009350: 2e35 3822 2f3e 0a3c 706f 6c79 676f 6e20 .58\"/>...\n+000093d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n+00009440: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00009450: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n+00009460: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n+00009470: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+00009480: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld.\n+00009550: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n+00009640: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+00009650: 736b 6173 7369 676e 6d65 6e74 2623 3435 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3620 3135 3739 2e34 2c2d 3831 372e .16 1579.4,-817.\n+00009750: 3332 2031 3537 322e 3334 2c2d 3832 352e 32 1572.34,-825.\n+00009760: 3737 222f 3e0a 3c70 6f6c 7967 6f6e 2066 77\"/>.<polygon f\n+00009770: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+00009780: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+00009790: 6f69 6e74 733d 2231 3536 392e 3439 2c2d oints=\"1569.49,-\n+000097a0: 3832 332e 3731 2031 3536 352e 3634 2c2d 823.71 1565.64,-\n+000097b0: 3833 332e 3539 2031 3537 342e 3831 2c2d 833.59 1574.81,-\n+000097c0: 3832 382e 3237 2031 3536 392e 3439 2c2d 828.27 1569.49,-\n+000097d0: 3832 332e 3731 222f 3e0a 3c2f 673e 0a3c 823.71\"/>.</g>.<\n+000097e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000097f0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+00009800: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+00009810: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009820: 5f67 7075 5f75 7469 6c73 202d 2d3e 0a3c 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3439 .04,-228.83 1149\n+0000a310: 2e32 342c 2d32 3237 2e34 3722 2f3e 0a3c .24,-227.47\"/>.<\n+0000a320: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000a330: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0000a340: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0000a350: 3131 3439 2e33 362c 2d32 3233 2e39 3620 1149.36,-223.96 \n+0000a360: 3131 3339 2c2d 3232 362e 3138 2031 3134 1139,-226.18 114\n+0000a370: 382e 3439 2c2d 3233 302e 3931 2031 3134 8.49,-230.91 114\n+0000a380: 392e 3336 2c2d 3232 332e 3936 222f 3e0a 9.36,-223.96\"/>.\n+0000a390: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+0000a5d0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000a5e0: 7263 5f67 726f 6d61 6373 5f73 7761 703c rc_gromacs_swap<\n+0000a5f0: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+0000a600: 5f6e 6f64 6539 223e 3c61 2078 6c69 6e6b _node9\"><a xlink\n+0000a610: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n+0000a620: 6475 6c65 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6f6d 6163 735f ule_src_gromacs_\n+0000a950: 7377 6170 2623 3435 3b26 6774 3b6d 6f64 swap->mod\n+0000a960: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000a970: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n+0000a980: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000a990: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000a9a0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000a9b0: 6179 3d22 352c 3222 2064 3d22 4d31 3233 ay=\"5,2\" d=\"M123\n+0000a9c0: 302e 3933 2c2d 3438 312e 3533 4331 3236 0.93,-481.53C126\n+0000a9d0: 392e 3234 2c2d 3531 332e 3534 2031 3338 9.24,-513.54 138\n+0000a9e0: 312e 3434 2c2d 3631 302e 3435 2031 3435 1.44,-610.45 145\n+0000a9f0: 352e 3536 2c2d 3730 372e 3537 2031 3438 5.56,-707.57 148\n+0000aa00: 332e 382c 2d37 3434 2e35 3720 3134 3831 3.8,-744.57 1481\n+0000aa10: 2e35 372c 2d37 3630 2e31 3220 3135 3039 .57,-760.12 1509\n+0000aa20: 2e35 362c 2d37 3937 2e33 3120 3135 3137 .56,-797.31 1517\n+0000aa30: 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6578 743e 0a3c 2f67 stics....modu\n+0000b350: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+0000b360: 656c 6563 7469 6f6e 3c2f 7469 746c 653e election\n+0000b370: 0a3c 6720 6964 3d22 615f 6e6f 6465 3131 ...<\n+0000b430: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+0000b440: 3d22 6d69 6464 6c65 2220 783d 2231 3030 =\"middle\" x=\"100\n+0000b450: 342e 3536 2220 793d 222d 3839 2e38 3122 4.56\" y=\"-89.81\"\n+0000b460: 2066 6f6e 742d 6661 6d69 6c79 3d22 4672 font-family=\"Fr\n+0000b470: 6565 5361 6e73 2220 666f 6e74 2d73 697a eeSans\" font-siz\n+0000b480: 653d 2231 302e 3030 223e 7365 6c65 6374 e=\"10.00\">select\n+0000b490: 696f 6e3c 2f74 6578 743e 0a3c 2f61 3e0a ion..\n+0000b4a0: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....module\n+0000b520: 5f73 7263 5f67 726f 6d61 6373 5f73 656c _src_gromacs_sel\n+0000b530: 6563 7469 6f6e 2623 3435 3b26 6774 3b6d ection->m\n+0000b540: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b550: 735f 6f6e 6c69 6e65 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6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000b730: 4d39 3731 2e32 332c 2d39 392e 3734 4339 M971.23,-99.74C9\n+0000b740: 3538 2e38 322c 2d31 3031 2e39 3420 3934 58.82,-101.94 94\n+0000b750: 342e 3538 2c2d 3130 342e 3232 2039 3331 4.58,-104.22 931\n+0000b760: 2e35 362c 2d31 3035 2e37 3420 3836 392e .56,-105.74 869.\n+0000b770: 3139 2c2d 3131 332e 3032 2034 3130 2e35 19,-113.02 410.5\n+0000b780: 322c 2d39 352e 3935 2033 3637 2e35 362c 2,-95.95 367.56,\n+0000b790: 2d31 3431 2e37 3420 3331 332e 3837 2c2d -141.74 313.87,-\n+0000b7a0: 3139 382e 3937 2034 3536 2e34 332c 2d31 198.97 456.43,-1\n+0000b7b0: 3835 2e35 3720 3533 322e 3536 2c2d 3230 85.57 532.56,-20\n+0000b7c0: 342e 3631 2035 3335 2e30 352c 2d32 3035 4.61 535.05,-205\n+0000b7d0: 2e32 3320 3533 372e 3632 2c2d 3230 352e .23 537.62,-205.\n+0000b7e0: 3920 3534 302e 322c 2d32 3036 2e35 3822 9 540.2,-206.58\"\n+0000b7f0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000b800: 3d22 2332 6363 6332 3822 2073 7472 6f6b =\"#2ccc28\" strok\n+0000b810: 653d 2223 3263 6363 3238 2220 706f 696e e=\"#2ccc28\" poin\n+0000b820: 7473 3d22 3533 392e 3534 2c2d 3231 302e ts=\"539.54,-210.\n+0000b830: 3033 2035 3530 2e31 2c2d 3230 392e 3239 03 550.1,-209.29\n+0000b840: 2035 3431 2e33 382c 2d32 3033 2e32 3820 541.38,-203.28 \n+0000b850: 3533 392e 3534 2c2d 3231 302e 3033 222f 539.54,-210.03\"/\n+0000b860: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000b870: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+0000b880: 656c 6563 7469 6f6e 2623 3435 3b26 6774 election->\n+0000b890: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000b8a0: 6163 735f 6f70 7469 6f6e 7320 2d2d 3e0a acs_options -->.\n+0000b8b0: 3c67 2069 643d 2265 6467 6535 3322 2063 <g id=\"edge53\" c\n+0000b8c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0000b8d0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0000b8e0: 726f 6d61 6373 5f73 656c 6563 7469 6f6e romacs_selection\n+0000b8f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000b900: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+0000b910: 6f6e 733c 2f74 6974 6c65 3e0a 3c70 6174 ons....<\n+0000ba00: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000ba10: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0000ba20: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0000ba30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000ba40: 6861 7264 7761 7265 202d 2d3e 0a3c 6720 hardware -->..module_src_grom\n+0000ba80: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+0000ba90: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0000baa0: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+0000bab0: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware...<\n+0000bbf0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+0000bc40: 3c67 2069 643d 2265 6467 6536 3322 2063 .module_src_g\n+0000bc70: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0000bc80: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0000bc90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000bca0: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n+0000bcb0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000bcc0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000bcd0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000bce0: 6179 3d22 352c 3222 2064 3d22 4d31 3737 ay=\"5,2\" d=\"M177\n+0000bcf0: 372e 3632 2c2d 3335 372e 3239 4331 3739 7.62,-357.29C179\n+0000bd00: 362e 3133 2c2d 3430 322e 3838 2031 3833 6.13,-402.88 183\n+0000bd10: 382e 3732 2c2d 3536 302e 3036 2031 3832 8.72,-560.06 182\n+0000bd20: 342e 3536 2c2d 3630 382e 3720 3137 3930 4.56,-608.7 1790\n+0000bd30: 2e37 312c 2d37 3234 2e39 3820 3136 3533 .71,-724.98 1653\n+0000bd40: 2e32 392c 2d38 3033 2e31 3120 3135 3838 .29,-803.11 1588\n+0000bd50: 2e34 352c 2d38 3332 2e36 3122 2f3e 0a3c .45,-832.61\"/>.<\n+0000bd60: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000bd70: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0000bd80: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0000bd90: 3135 3836 2e37 392c 2d38 3239 2e35 3120 1586.79,-829.51 \n+0000bda0: 3135 3739 2e30 372c 2d38 3336 2e37 3620 1579.07,-836.76 \n+0000bdb0: 3135 3839 2e36 332c 2d38 3335 2e39 3120 1589.63,-835.91 \n+0000bdc0: 3135 3836 2e37 392c 2d38 3239 2e35 3122 1586.79,-829.51\"\n+0000bdd0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....modul\n+0000be50: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+0000be60: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n+0000be70: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000be80: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+0000be90: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+0000bff0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0000c000: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0000c010: 706f 696e 7473 3d22 3139 3039 2e32 322c points=\"1909.22,\n+0000c020: 2d31 3031 312e 3920 3139 3036 2e34 382c -1011.9 1906.48,\n+0000c030: 2d31 3032 322e 3134 2031 3931 352c 2d31 -1022.14 1915,-1\n+0000c040: 3031 352e 3835 2031 3930 392e 3232 2c2d 015.85 1909.22,-\n+0000c050: 3130 3131 2e39 222f 3e0a 3c2f 673e 0a3c 1011.9\"/>..<\n+0000c060: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000c070: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0000c080: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0000c090: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000c0a0: 6d64 6c69 6220 2d2d 3e0a 3c67 2069 643d mdlib -->..mo\n+0000c0d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000c0e0: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n+0000c0f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000c100: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n+0000c110: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000c120: 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635f 6772 6f6d 6163 odule_src_gromac\n+0000c210: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n+0000c220: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000c230: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0000c240: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+0000c250: 6765 3537 2220 636c 6173 733d 2265 6467 ge57\" class=\"edg\n+0000c260: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000c270: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+0000c280: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n+0000c290: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000c2a0: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes</\n+0000c2b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000c2c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000c2d0: 2272 6564 2220 643d 224d 3137 3730 2e35 \"red\" d=\"M1770.5\n+0000c2e0: 362c 2d33 3537 2e32 3543 3137 3730 2e35 6,-357.25C1770.5\n+0000c2f0: 362c 2d33 3933 2e37 2031 3737 302e 3536 6,-393.7 1770.56\n+0000c300: 2c2d 3530 332e 3331 2031 3737 302e 3536 ,-503.31 1770.56\n+0000c310: 2c2d 3539 342e 3237 2031 3737 302e 3536 ,-594.27 1770.56\n+0000c320: 2c2d 3635 392e 3134 2031 3737 302e 3536 ,-659.14 1770.56\n+0000c330: 2c2d 3635 392e 3134 2031 3737 302e 3536 ,-659.14 1770.56\n+0000c340: 2c2d 3635 392e 3134 2031 3737 302e 3536 ,-659.14 1770.56\n+0000c350: 2c2d 3832 322e 3438 2031 3535 342e 392c ,-822.48 1554.9,\n+0000c360: 2d39 3234 2e35 3820 3134 3639 2e31 332c -924.58 1469.13,\n+0000c370: 2d39 3538 2e37 3222 2f3e 0a3c 706f 6c79 -958.72\"/>.<poly\n+0000c380: 676f 6e20 6669 6c6c 3d22 7265 6422 2073 gon fill=\"red\" s\n+0000c390: 7472 6f6b 653d 2272 6564 2220 706f 696e troke=\"red\" poin\n+0000c3a0: 7473 3d22 3134 3637 2e38 352c 2d39 3535 ts=\"1467.85,-955\n+0000c3b0: 2e34 3720 3134 3539 2e38 312c 2d39 3632 .47 1459.81,-962\n+0000c3c0: 2e33 3720 3134 3730 2e34 2c2d 3936 312e .37 1470.4,-961.\n+0000c3d0: 3938 2031 3436 372e 3835 2c2d 3935 352e 98 1467.85,-955.\n+0000c3e0: 3437 222f 3e0a 3c2f 673e 0a3c 212d 2d20 47\"/>.</g>.<!-- \n+0000c3f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000c400: 6373 5f74 6162 6c65 7320 2d2d 3e0a 3c67 cs_tables -->.<g\n+0000c410: 2069 643d 226e 6f64 6533 3822 2063 6c61 id=\"node38\" cla\n+0000c420: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.<titl\n+0000c430: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0000c440: 6d61 6373 5f74 6162 6c65 733c 2f74 6974 macs_tables</tit\n+0000c450: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+0000c460: 6533 3822 3e3c 6120 786c 696e 6b3a 6872 e38\"><a xlink:hr\n+0000c470: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+0000c480: 655f 5f74 6162 6c65 732e 7868 746d 6c22 e__tables.xhtml\"\n+0000c490: 2074 6172 6765 743d 225f 746f 7022 2078 target=\"_top\" x\n+0000c4a0: 6c69 6e6b 3a74 6974 6c65 3d22 7461 626c link:title=\"tabl\n+0000c4b0: 6573 223e 0a3c 656c 6c69 7073 6520 6669 es\">.<ellipse fi\n+0000c4c0: 6c6c 3d22 2366 6665 3463 6322 2073 7472 ll=\"#ffe4cc\" str\n+0000c4d0: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n+0000c4e0: 3639 392e 3536 2220 6379 3d22 2d32 3138 699.56\" cy=\"-218\n+0000c4f0: 2e30 3522 2072 783d 2233 302e 3331 2220 .05\" rx=\"30.31\" \n+0000c500: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n+0000c510: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n+0000c520: 6d69 6464 6c65 2220 783d 2236 3939 2e35 middle\" x=\"699.5\n+0000c530: 3622 2079 3d22 2d32 3135 2e35 3522 2066 6\" y=\"-215.55\" f\n+0000c540: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000c550: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+0000c560: 2231 302e 3030 223e 7461 626c 6573 3c2f \"10.00\">tables</\n+0000c570: 7465 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a text>.</a>.</g>.\n+0000c580: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0000c590: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n+0000c5a0: 7465 645f 666f 7263 6573 2623 3435 3b26 ted_forces-&\n+0000c5b0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000c5c0: 6f6d 6163 735f 7461 626c 6573 202d 2d3e omacs_tables -->\n+0000c5d0: 0a3c 6720 6964 3d22 6564 6765 3630 2220 .<g id=\"edge60\" \n+0000c5e0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000c5f0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000c600: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+0000c610: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+0000c620: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000c630: 5f74 6162 6c65 733c 2f74 6974 6c65 3e0a _tables.\n+0000c640: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n+0000c6f0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000c700: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0000c710: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0000c720: 3733 392e 3938 2c2d 3231 372e 3431 2037 739.98,-217.41 7\n+0000c730: 3239 2e38 322c 2d32 3230 2e34 3420 3733 29.82,-220.44 73\n+0000c740: 392e 3635 2c2d 3232 342e 3420 3733 392e 9.65,-224.4 739.\n+0000c750: 3938 2c2d 3231 372e 3431 222f 3e0a 3c2f 98,-217.41\"/>....module_\n+0000c7e0: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n+0000c7f0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+0000c800: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000c810: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+0000c820: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y......module_src_gro\n+0000c9d0: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+0000c9e0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+0000c9f0: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+0000ca00: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm.....<\n+0000cb30: 6720 6964 3d22 6564 6765 3538 2220 636c g id=\"edge58\" cl\n+0000cb40: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000cb60: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n+0000cb70: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+0000cb80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0000cb90: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib....<\n+0000cc80: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000cc90: 726f 6d61 6373 5f68 6172 6477 6172 6526 romacs_hardware&\n+0000cca0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000ccb0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+0000ccc0: 7469 6c73 202d 2d3e 0a3c 6720 6964 3d22 tils -->..mod\n+0000ccf0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000cd00: 6861 7264 7761 7265 2623 3435 3b26 6774 hardware->\n+0000cd10: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000cd20: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils</t\n+0000cd30: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000cd40: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000cd50: 2362 6662 6662 6622 2064 3d22 4d32 3238 #bfbfbf\" d=\"M228\n+0000cd60: 372e 3338 2c2d 3232 392e 3235 4332 3330 7.38,-229.25C230\n+0000cd70: 312e 3431 2c2d 3233 382e 3034 2032 3331 1.41,-238.04 231\n+0000cd80: 382e 3137 2c2d 3235 312e 3738 2032 3332 8.17,-251.78 232\n+0000cd90: 382e 3536 2c2d 3236 372e 3438 2032 3334 8.56,-267.48 234\n+0000cda0: 382e 3032 2c2d 3239 362e 3839 2032 3335 8.02,-296.89 235\n+0000cdb0: 332e 3536 2c2d 3330 372e 3532 2032 3335 3.56,-307.52 235\n+0000cdc0: 332e 3536 2c2d 3334 322e 3739 2032 3335 3.56,-342.79 235\n+0000cdd0: 332e 3536 2c2d 3430 372e 3636 2032 3335 3.56,-407.66 235\n+0000cde0: 332e 3536 2c2d 3430 372e 3636 2032 3335 3.56,-407.66 235\n+0000cdf0: 332e 3536 2c2d 3430 372e 3636 2032 3335 3.56,-407.66 235\n+0000ce00: 332e 3536 2c2d 3439 312e 3037 2032 3333 3.56,-491.07 233\n+0000ce10: 332e 3536 2c2d 3531 302e 3835 2032 3333 3.56,-510.85 233\n+0000ce20: 332e 3536 2c2d 3539 342e 3237 2032 3333 3.56,-594.27 233\n+0000ce30: 332e 3536 2c2d 3834 372e 3735 2032 3333 3.56,-847.75 233\n+0000ce40: 332e 3536 2c2d 3834 372e 3735 2032 3333 3.56,-847.75 233\n+0000ce50: 332e 3536 2c2d 3834 372e 3735 2032 3333 3.56,-847.75 233\n+0000ce60: 332e 3536 2c2d 3130 3132 2e38 3920 3230 3.56,-1012.89 20\n+0000ce70: 3632 2e30 372c 2d31 3033 332e 3332 2031 62.07,-1033.32 1\n+0000ce80: 3934 372e 3439 2c2d 3130 3334 2e38 3222 947.49,-1034.82\"\n+0000ce90: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000cea0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+0000ceb0: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+0000cec0: 7473 3d22 3139 3437 2e32 2c2d 3130 3331 ts=\"1947.2,-1031\n+0000ced0: 2e33 3220 3139 3337 2e32 332c 2d31 3033 .32 1937.23,-103\n+0000cee0: 342e 3931 2031 3934 372e 3236 2c2d 3130 4.91 1947.26,-10\n+0000cef0: 3338 2e33 3220 3139 3437 2e32 2c2d 3130 38.32 1947.2,-10\n+0000cf00: 3331 2e33 3222 2f3e 0a3c 2f67 3e0a 3c21 31.32\"/>.</g>.<!\n+0000cf10: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0000cf20: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+0000cf30: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000cf40: 726f 6d61 6373 5f68 6172 6477 6172 6520 romacs_hardware \n+0000cf50: 2d2d 3e0a 3c67 2069 643d 2265 6467 6536 -->.<g id=\"edge6\n+0000cf60: 3922 2063 6c61 7373 3d22 6564 6765 223e 9\" class=\"edge\">\n+0000cf70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000cf80: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n+0000cf90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000cfa0: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n+0000cfb0: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware....<\n+0000d120: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000d130: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+0000d140: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000d150: 6772 6f6d 6163 735f 646f 6d64 6563 202d gromacs_domdec -\n+0000d160: 2d3e 0a3c 6720 6964 3d22 6564 6765 3730 ->..\n+0000d180: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0000d190: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n+0000d1a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000d1b0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000d1c0: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c......mod\n+0000d330: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000d340: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n+0000d350: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000d360: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+0000d370: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000d380: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+0000d390: 2220 643d 224d 3138 3038 2e32 322c 2d39 \" d=\"M1808.22,-9\n+0000d3a0: 3233 2e30 3643 3138 3135 2e36 2c2d 3933 23.06C1815.6,-93\n+0000d3b0: 382e 3631 2031 3832 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omacs_ewald-\n+0000d4a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000d4b0: 726f 6d61 6373 5f6d 646c 6962 202d 2d3e romacs_mdlib -->\n+0000d4c0: 0a3c 6720 6964 3d22 6564 6765 3732 2220 .<g id=\"edge72\" \n+0000d4d0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000d4e0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000d4f0: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n+0000d500: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000d510: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+0000d520: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000d530: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000d540: 2223 6266 6266 6266 2220 643d 224d 3137 \"#bfbfbf\" d=\"M17\n+0000d550: 3733 2e39 342c 2d39 3036 2e36 3743 3137 73.94,-906.67C17\n+0000d560: 3037 2e37 322c 2d39 3031 2e33 3920 3135 07.72,-901.39 15\n+0000d570: 3437 2e30 372c 2d38 3835 2e35 3420 3135 47.07,-885.54 15\n+0000d580: 3030 2e35 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7473 3d22 3230 3338 2e38 352c 2d34 3239 ts=\"2038.85,-429\n+0000dbe0: 2e35 3120 3230 3333 2e34 342c 2d34 3230 .51 2033.44,-420\n+0000dbf0: 2e34 2032 3033 312e 3939 2c2d 3433 302e .4 2031.99,-430.\n+0000dc00: 3839 2032 3033 382e 3835 2c2d 3432 392e 89 2038.85,-429.\n+0000dc10: 3531 222f 3e0a 3c2f 673e 0a3c 212d 2d20 51\"/>.</g>.<!-- \n+0000dc20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000dc30: 6373 5f65 7761 6c64 2623 3435 3b26 6774 cs_ewald->\n+0000dc40: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000dc50: 6163 735f 676d 786c 6962 202d 2d3e 0a3c acs_gmxlib -->.<\n+0000dc60: 6720 6964 3d22 6564 6765 3731 2220 636c g id=\"edge71\" cl\n+0000dc70: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0000dc80: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0000dc90: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+0000dca0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000dcb0: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n+0000dcc0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000dcd0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000dce0: 2362 6662 6662 6622 2064 3d22 4d31 3833 #bfbfbf\" d=\"M183\n+0000dcf0: 312e 3735 2c2d 3930 382e 3743 3139 3438 1.75,-908.7C1948\n+0000dd00: 2e36 362c 2d39 3038 2e31 3520 3233 3735 .66,-908.15 2375\n+0000dd10: 2e35 362c 2d38 3938 2e31 3220 3233 3735 .56,-898.12 2375\n+0000dd20: 2e35 362c 2d37 3834 2e38 3820 3233 3735 .56,-784.88 2375\n+0000dd30: 2e35 362c 2d37 3834 2e38 3820 3233 3735 .56,-784.88 2375\n+0000dd40: 2e35 362c 2d37 3834 2e38 3820 3233 3735 .56,-784.88 2375\n+0000dd50: 2e35 362c 2d37 3230 2e30 3120 3233 3735 .56,-720.01 2375\n+0000dd60: 2e35 362c 2d35 3533 2032 3339 352e 3536 .56,-553 2395.56\n+0000dd70: 2c2d 3531 312e 3739 2032 3339 352e 3536 ,-511.79 2395.56\n+0000dd80: 2c2d 3334 342e 3739 2032 3339 352e 3536 ,-344.79 2395.56\n+0000dd90: 2c2d 3334 342e 3739 2032 3339 352e 3536 ,-344.79 2395.56\n+0000dda0: 2c2d 3334 342e 3739 2032 3339 352e 3536 ,-344.79 2395.56\n+0000ddb0: 2c2d 3237 392e 3932 2032 3339 352e 3536 ,-279.92 2395.56\n+0000ddc0: 2c2d 3234 352e 3739 2032 3430 362e 3032 ,-245.79 2406.02\n+0000ddd0: 2c2d 3232 372e 3333 2032 3338 302e 3536 ,-227.33 2380.56\n+0000dde0: 2c2d 3230 342e 3631 2032 3331 302e 3837 ,-204.61 2310.87\n+0000ddf0: 2c2d 3134 322e 3431 2032 3035 382e 3832 ,-142.41 2058.82\n+0000de00: 2c2d 3138 352e 3331 2031 3934 382e 3738 ,-185.31 1948.78\n+0000de10: 2c2d 3136 372e 3937 222f 3e0a 3c70 6f6c ,-167.97\"/>.<pol\n+0000de20: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+0000de30: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+0000de40: 6662 6622 2070 6f69 6e74 733d 2231 3934 fbf\" points=\"194\n+0000de50: 392e 3336 2c2d 3136 342e 3531 2031 3933 9.36,-164.51 193\n+0000de60: 382e 392c 2d31 3636 2e31 3620 3139 3438 8.9,-166.16 1948\n+0000de70: 2e31 2c2d 3137 312e 3420 3139 3439 2e33 .1,-171.4 1949.3\n+0000de80: 362c 2d31 3634 2e35 3122 2f3e 0a3c 2f67 6,-164.51\"/>.</g\n+0000de90: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0000dea0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000deb0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000dec0: 7372 635f 6772 6f6d 6163 735f 696d 6420 src_gromacs_imd \n+0000ded0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6538 -->.<g id=\"edge8\n+0000dee0: 3022 2063 6c61 7373 3d22 6564 6765 223e 0\" class=\"edge\">\n+0000def0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000df00: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000df10: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000df20: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+0000df30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+0000e030: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+0000e0a0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0000e0b0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+0000e0c0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+0000e0d0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......modul\n+0000e260: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+0000e270: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+0000e280: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000e290: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n+0000e2a0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000e2b0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000e2c0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0000e2d0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0000e2e0: 643d 224d 3135 3733 2e37 322c 2d38 3335 d=\"M1573.72,-835\n+0000e2f0: 2e32 3243 3136 3236 2e36 342c 2d38 3037 .22C1626.64,-807\n+0000e300: 2e39 3320 3137 3731 2e36 352c 2d37 3238 .93 1771.65,-728\n+0000e310: 2e35 3920 3138 3036 2e35 362c 2d36 3038 .59 1806.56,-608\n+0000e320: 2e37 2031 3831 392e 3831 2c2d 3536 332e .7 1819.81,-563.\n+0000e330: 3139 2031 3738 332e 3339 2c2d 3432 322e 19 1783.39,-422.\n+0000e340: 3639 2031 3737 322e 3538 2c2d 3336 372e 69 1772.58,-367.\n+0000e350: 3434 222f 3e0a 3c70 6f6c 7967 6f6e 2066 44\"/>.<polygon f\n+0000e360: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+0000e370: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+0000e380: 6f69 6e74 733d 2231 3737 352e 3937 2c2d oints=\"1775.97,-\n+0000e390: 3336 362e 3520 3137 3730 2e37 332c 2d33 366.5 1770.73,-3\n+0000e3a0: 3537 2e32 3920 3137 3639 2e30 382c 2d33 57.29 1769.08,-3\n+0000e3b0: 3637 2e37 3520 3137 3735 2e39 372c 2d33 67.75 1775.97,-3\n+0000e3c0: 3636 2e35 222f 3e0a 3c2f 673e 0a3c 212d 66.5\"/>.</g>.<!-\n+0000e3d0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000e3e0: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+0000e3f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000e400: 726f 6d61 6373 5f68 6172 6477 6172 6520 romacs_hardware \n+0000e410: 2d2d 3e0a 3c67 2069 643d 2265 6467 6538 -->.<g id=\"edge8\n+0000e420: 3222 2063 6c61 7373 3d22 6564 6765 223e 2\" class=\"edge\">\n+0000e430: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000e440: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000e450: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000e460: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+0000e470: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware....\n+0000e5f0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0000e650: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000e660: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000e670: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000e680: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+0000e690: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld....<\n+0000e770: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000e780: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+0000e790: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000e7a0: 5f67 726f 6d61 6373 5f6d 6472 756e 202d _gromacs_mdrun -\n+0000e7b0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3833 ->..\n+0000e7d0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0000e7e0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000e7f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000e800: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0000e810: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n...<\n+0000e940: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...\n+0000e9b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000e9c0: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n+0000e9d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000e9e0: 6d61 6373 5f67 7075 5f75 7469 6c73 3c2f macs_gpu_utils</\n+0000e9f0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000ea00: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000ea10: 2223 6266 6266 6266 2220 643d 224d 3135 \"#bfbfbf\" d=\"M15\n+0000ea20: 3630 2e39 392c 2d38 3630 2e30 3643 3135 60.99,-860.06C15\n+0000ea30: 3735 2e39 392c 2d38 3837 2e34 3720 3136 75.99,-887.47 16\n+0000ea40: 3136 2e31 322c 2d39 3533 2e36 3720 3136 16.12,-953.67 16\n+0000ea50: 3639 2e35 362c 2d39 3835 2e39 3220 3137 69.56,-985.92 17\n+0000ea60: 3234 2e35 392c 2d31 3031 392e 3133 2031 24.59,-1019.13 1\n+0000ea70: 3739 392e 3131 2c2d 3130 3239 2e37 3820 799.11,-1029.78 \n+0000ea80: 3138 3437 2e37 352c 2d31 3033 332e 3037 1847.75,-1033.07\n+0000ea90: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0000eaa0: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+0000eab0: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+0000eac0: 6e74 733d 2231 3834 372e 3833 2c2d 3130 nts=\"1847.83,-10\n+0000ead0: 3336 2e35 3820 3138 3538 2e30 322c 2d31 36.58 1858.02,-1\n+0000eae0: 3033 332e 3639 2031 3834 382e 3234 2c2d 033.69 1848.24,-\n+0000eaf0: 3130 3239 2e36 2031 3834 372e 3833 2c2d 1029.6 1847.83,-\n+0000eb00: 3130 3336 2e35 3822 2f3e 0a3c 2f67 3e0a 1036.58\"/>.</g>.\n+0000eb10: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+0000eb20: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n+0000eb30: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000eb40: 635f 6772 6f6d 6163 735f 6d64 6c69 6220 c_gromacs_mdlib \n+0000eb50: 2d2d 3e0a 3c67 2069 643d 2265 6467 6537 -->.<g id=\"edge7\n+0000eb60: 3522 2063 6c61 7373 3d22 6564 6765 223e 5\" class=\"edge\">\n+0000eb70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000eb80: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000eb90: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000eba0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+0000ebb0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.....\n+0000edf0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000ee00: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000ee10: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000ee20: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0000ee30: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes....<\n+0000ef20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000ef30: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+0000ef40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000ef50: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+0000ef60: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->..mo\n+0000ef90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000efa0: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n+0000efb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000efc0: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n+0000efd0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000efe0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000eff0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0000f000: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0000f010: 2220 643d 224d 3135 3333 2e39 332c 2d38 \" d=\"M1533.93,-8\n+0000f020: 3335 2e35 4331 3531 362e 3237 2c2d 3832 35.5C1516.27,-82\n+0000f030: 362e 3337 2031 3439 302e 3435 2c2d 3831 6.37 1490.45,-81\n+0000f040: 322e 3139 2031 3436 392e 3536 2c2d 3739 2.19 1469.56,-79\n+0000f050: 372e 3331 2031 3338 352e 3738 2c2d 3733 7.31 1385.78,-73\n+0000f060: 372e 3633 2031 3338 322e 3439 2c2d 3639 7.63 1382.49,-69\n+0000f070: 392e 3720 3132 3935 2e35 362c 2d36 3434 9.7 1295.56,-644\n+0000f080: 2e37 2031 3237 322e 3634 2c2d 3633 302e .7 1272.64,-630.\n+0000f090: 3220 3132 3434 2e36 322c 2d36 3138 2e30 2 1244.62,-618.0\n+0000f0a0: 3820 3132 3232 2e33 352c 2d36 3039 2e36 8 1222.35,-609.6\n+0000f0b0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0000f0c0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+0000f0d0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+0000f0e0: 6e74 733d 2231 3232 332e 3436 2c2d 3630 nts=\"1223.46,-60\n+0000f0f0: 362e 3238 2031 3231 322e 3837 2c2d 3630 6.28 1212.87,-60\n+0000f100: 362e 3038 2031 3232 312e 3032 2c2d 3631 6.08 1221.02,-61\n+0000f110: 322e 3834 2031 3232 332e 3436 2c2d 3630 2.84 1223.46,-60\n+0000f120: 362e 3238 222f 3e0a 3c2f 673e 0a3c 212d 6.28\"/>.</g>.<!-\n+0000f130: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000f140: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+0000f150: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000f160: 726f 6d61 6373 5f6e 626e 786d 202d 2d3e romacs_nbnxm -->\n+0000f170: 0a3c 6720 6964 3d22 6564 6765 3738 2220 .<g id=\"edge78\" \n+0000f180: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000f190: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000f1a0: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n+0000f1b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000f1c0: 635f 6772 6f6d 6163 735f 6e62 6e78 6d3c c_gromacs_nbnxm<\n+0000f1d0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000f1e0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000f1f0: 3d22 7265 6422 2064 3d22 4d31 3538 382e =\"red\" d=\"M1588.\n+0000f200: 3238 2c2d 3834 312e 3732 4331 3636 372e 28,-841.72C1667.\n+0000f210: 3831 2c2d 3833 302e 3831 2031 3836 372e 81,-830.81 1867.\n+0000f220: 3138 2c2d 3739 322e 3832 2031 3936 382e 18,-792.82 1968.\n+0000f230: 3536 2c2d 3637 312e 3537 2032 3032 382e 56,-671.57 2028.\n+0000f240: 3433 2c2d 3539 392e 3937 2032 3032 382e 43,-599.97 2028.\n+0000f250: 342c 2d34 3739 2e37 3720 3230 3239 2e37 4,-479.77 2029.7\n+0000f260: 322c 2d34 3330 2e31 3422 2f3e 0a3c 706f 2,-430.14\"/>.<po\n+0000f270: 6c79 676f 6e20 6669 6c6c 3d22 7265 6422 lygon fill=\"red\"\n+0000f280: 2073 7472 6f6b 653d 2272 6564 2220 706f stroke=\"red\" po\n+0000f290: 696e 7473 3d22 3230 3333 2e32 312c 2d34 ints=\"2033.21,-4\n+0000f2a0: 3330 2e32 3620 3230 3330 2e30 362c 2d34 30.26 2030.06,-4\n+0000f2b0: 3230 2e31 3420 3230 3236 2e32 322c 2d34 20.14 2026.22,-4\n+0000f2c0: 3330 2e30 3120 3230 3333 2e32 312c 2d34 30.01 2033.21,-4\n+0000f2d0: 3330 2e32 3622 2f3e 0a3c 2f67 3e0a 3c21 30.26\"/>.</g>.<!\n+0000f2e0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0000f2f0: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0000f300: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000f310: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n+0000f320: 2d3e 0a3c 6720 6964 3d22 6564 6765 3737 ->.<g id=\"edge77\n+0000f330: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0000f340: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0000f350: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000f360: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000f370: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+0000f380: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......modu\n+0000f580: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000f590: 7070 6c69 6564 5f66 6f72 6365 733c 2f74 pplied_forces</t\n+0000f5a0: 6974 6c65 3e0a 3c65 6c6c 6970 7365 2066 itle>.<ellipse f\n+0000f5b0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n+0000f5c0: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n+0000f5d0: 2237 3531 2e35 3622 2063 793d 222d 3334 \"751.56\" cy=\"-34\n+0000f5e0: 332e 3739 2220 7278 3d22 3536 2e36 3422 3.79\" rx=\"56.64\"\n+0000f5f0: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+0000f600: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+0000f610: 226d 6964 646c 6522 2078 3d22 3735 312e \"middle\" x=\"751.\n+0000f620: 3536 2220 793d 222d 3334 312e 3239 2220 56\" y=\"-341.29\" \n+0000f630: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n+0000f640: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n+0000f650: 3d22 3130 2e30 3022 3e61 7070 6c69 6564 =\"10.00\">applied\n+0000f660: 5f66 6f72 6365 733c 2f74 6578 743e 0a3c _forces</text>.<\n+0000f670: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000f680: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+0000f690: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+0000f6a0: 6774 3b6d 6f64 756c 655f 7372 635f 7072 gt;module_src_pr\n+0000f6b0: 6f67 7261 6d73 5f6d 6472 756e 5f74 6573 ograms_mdrun_tes\n+0000f6c0: 7473 202d 2d3e 0a3c 6720 6964 3d22 6564 ts -->.<g id=\"ed\n+0000f6d0: 6765 3936 2220 636c 6173 733d 2265 6467 ge96\" class=\"edg\n+0000f6e0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000f6f0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000f700: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0000f710: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000f720: 7072 6f67 7261 6d73 5f6d 6472 756e 5f74 programs_mdrun_t\n+0000f730: 6573 7473 3c2f 7469 746c 653e 0a3c 7061 ests..<\n+0000f7a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0000f7b0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0000f7c0: 706f 696e 7473 3d22 3134 382e 3234 2c2d points=\"148.24,-\n+0000f7d0: 3232 372e 3133 2031 3337 2e37 372c 2d32 227.13 137.77,-2\n+0000f7e0: 3238 2e37 3520 3134 362e 3936 2c2d 3233 28.75 146.96,-23\n+0000f7f0: 342e 3031 2031 3438 2e32 342c 2d32 3237 4.01 148.24,-227\n+0000f800: 2e31 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d .13\"/>...\n+0000f860: 3c67 2069 643d 2265 6467 6539 3522 2063 .module_src_g\n+0000f890: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+0000f8a0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+0000f8b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f8c0: 5f67 6d78 7072 6570 726f 6365 7373 3c2f _gmxpreprocess...\n+0000fa60: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n+0000fca0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+0000fcb0: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+0000fcc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000fcd0: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n+0000fce0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e....<\n+0000fdc0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000fdd0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+0000fde0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+0000fdf0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000fe00: 5f72 616e 646f 6d20 2d2d 3e0a 3c67 2069 _random -->..\n+0000fe30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000fe40: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+0000fe50: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0000fe60: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n+0000fe70: 646f 6d3c 2f74 6974 6c65 3e0a 3c70 6174 dom..\n+0000ff20: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n+0000ff90: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..<\n+0000ffe0: 6720 6964 3d22 6564 6765 3839 2220 636c g id=\"edge89\" cl\n+0000fff0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00010010: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00010020: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00010030: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010040: 6f70 7469 6f6e 733c 2f74 6974 6c65 3e0a options.\n+00010050: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+00010160: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00010170: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00010180: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00010190: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000101a0: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->..m\n+000101d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000101e0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+000101f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00010200: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+00010210: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d..\n+000102f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module\n+000103e0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+000103f0: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+00010400: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00010410: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n+00010420: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00010430: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00010440: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00010450: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00010460: 643d 224d 3737 392e 3536 2c2d 3335 352e d=\"M779.56,-355.\n+00010470: 3439 4338 3536 2e33 372c 2d33 3835 2e34 49C856.37,-385.4\n+00010480: 3620 3130 3735 2e36 2c2d 3437 352e 3032 6 1075.6,-475.02\n+00010490: 2031 3233 392e 3536 2c2d 3538 312e 3833 1239.56,-581.83\n+000104a0: 2031 3331 322e 3435 2c2d 3632 392e 3331 1312.45,-629.31\n+000104b0: 2031 3332 342e 3932 2c2d 3634 392e 3336 1324.92,-649.36\n+000104c0: 2031 3338 392e 3536 2c2d 3730 372e 3537 1389.56,-707.57\n+000104d0: 2031 3433 332e 3435 2c2d 3734 372e 3039 1433.45,-747.09\n+000104e0: 2031 3434 312e 3738 2c2d 3736 302e 3031 1441.78,-760.01\n+000104f0: 2031 3438 372e 3536 2c2d 3739 372e 3331 1487.56,-797.31\n+00010500: 2031 3530 312e 3132 2c2d 3830 382e 3336 1501.12,-808.36\n+00010510: 2031 3531 362e 3936 2c2d 3831 392e 3837 1516.96,-819.87\n+00010520: 2031 3532 392e 3832 2c2d 3832 382e 3839 1529.82,-828.89\n+00010530: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00010540: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+00010550: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+00010560: 6e74 733d 2231 3532 372e 3939 2c2d 3833 nts=\"1527.99,-83\n+00010570: 312e 3837 2031 3533 382e 322c 2d38 3334 1.87 1538.2,-834\n+00010580: 2e37 3120 3135 3331 2e39 382c 2d38 3236 .71 1531.98,-826\n+00010590: 2e31 3320 3135 3237 2e39 392c 2d38 3331 .13 1527.99,-831\n+000105a0: 2e38 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d .87\"/>.</g>.<!--\n+000105b0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+000105c0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+000105d0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+000105e0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+000105f0: 6d70 6174 202d 2d3e 0a3c 6720 6964 3d22 mpat -->.<g id=\"\n+00010600: 6564 6765 3937 2220 636c 6173 733d 2265 edge97\" class=\"e\n+00010610: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00010620: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010630: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+00010640: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00010650: 635f 6772 6f6d 6163 735f 636f 6d70 6174 c_gromacs_compat\n 00010660: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n-000107d0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-000107e0: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n-000107f0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-00010800: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald....\n-000109d0: 0a3c 6720 6964 3d22 6564 6765 3130 3022 ..<\n-000109f0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00010a00: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n-00010a10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00010a20: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n-00010a30: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils.....\n-00010b50: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00010b60: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n-00010b70: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..tools....module_src_grom\n-00010cb0: 6163 735f 746f 6f6c 7326 2334 353b 2667 acs_tools-&g\n-00010cc0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00010cd0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib......module_src_gr\n-00010e90: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-00010ea0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00010eb0: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib......modul\n-000110d0: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n-000110e0: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n-000110f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00011100: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......\n-000112b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000112c0: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n-000112d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000112e0: 6163 735f 7472 616a 6563 746f 7279 3c2f acs_trajectory</\n-000112f0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00011300: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00011310: 2223 6266 6266 6266 2220 643d 224d 3131 \"#bfbfbf\" d=\"M11\n-00011320: 3831 2c2d 3132 3233 2e31 3643 3130 3330 81,-1223.16C1030\n-00011330: 2e34 322c 2d31 3232 332e 3538 2032 3936 .42,-1223.58 296\n-00011340: 2e36 342c 2d31 3231 362e 3931 2031 3732 .64,-1216.91 172\n-00011350: 2c2d 3130 3438 2e37 3920 3637 2e37 312c ,-1048.79 67.71,\n-00011360: 2d39 3038 2e31 3220 3232 362e 3532 2c2d -908.12 226.52,-\n-00011370: 3638 342e 3832 2032 3830 2e32 372c 2d36 684.82 280.27,-6\n-00011380: 3136 2e36 3822 2f3e 0a3c 706f 6c79 676f 16.68\"/>.<polygo\n-00011390: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n-000113a0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-000113b0: 2220 706f 696e 7473 3d22 3238 332e 3333 \" points=\"283.33\n-000113c0: 2c2d 3631 382e 3435 2032 3836 2e38 342c ,-618.45 286.84,\n-000113d0: 2d36 3038 2e34 3620 3237 372e 3836 2c2d -608.46 277.86,-\n-000113e0: 3631 342e 3038 2032 3833 2e33 332c 2d36 614.08 283.33,-6\n-000113f0: 3138 2e34 3522 2f3e 0a3c 2f67 3e0a 3c21 18.45\"/>.</g>.<!\n-00011400: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00011410: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-00011420: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00011430: 726f 6d61 6373 5f72 616e 646f 6d20 2d2d romacs_random --\n-00011440: 3e0a 3c67 2069 643d 2265 6467 6531 3136 >.<g id=\"edge116\n-00011450: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-00011460: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00011470: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n-00011480: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00011490: 7263 5f67 726f 6d61 6373 5f72 616e 646f rc_gromacs_rando\n-000114a0: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m.....\n-000116c0: 3c67 2069 643d 2265 6467 6531 3037 2220 .module_src_\n-000116f0: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n-00011700: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00011710: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-00011720: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line...\n-00011880: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-000118f0: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n-00011900: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n-00011910: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00011920: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00011930: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00011940: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00011950: 2220 643d 224d 3132 3334 2e35 382c 2d31 \" d=\"M1234.58,-1\n-00011960: 3232 302e 3932 4331 3332 352e 3931 2c2d 220.92C1325.91,-\n-00011970: 3132 3133 2e33 2031 3632 342e 342c 2d31 1213.3 1624.4,-1\n-00011980: 3138 332e 3139 2031 3638 312c 2d31 3131 183.19 1681,-111\n-00011990: 312e 3636 2031 3639 322e 3537 2c2d 3130 1.66 1692.57,-10\n-000119a0: 3937 2e30 3420 3136 3934 2e34 312c 2d31 97.04 1694.41,-1\n-000119b0: 3037 352e 3620 3136 3933 2e37 342c 2d31 075.6 1693.74,-1\n-000119c0: 3035 392e 3333 222f 3e0a 3c70 6f6c 7967 059.33\"/>.....m\n-00011ab0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011ac0: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n-00011ad0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00011ae0: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n-00011af0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n-00011ce0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00011cf0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-00011d00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011d10: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n-00011d20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00011d30: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00011d40: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00011d50: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00011d60: 2220 643d 224d 3132 3335 2e31 352c 2d31 \" d=\"M1235.15,-1\n-00011d70: 3232 322e 3333 4331 3338 392e 3433 2c2d 222.33C1389.43,-\n-00011d80: 3132 3138 2e33 3520 3231 3439 2c2d 3131 1218.35 2149,-11\n-00011d90: 3933 2e39 3720 3231 3439 2c2d 3130 3939 93.97 2149,-1099\n-00011da0: 2e32 3320 3231 3439 2c2d 3130 3939 2e32 .23 2149,-1099.2\n-00011db0: 3320 3231 3439 2c2d 3130 3939 2e32 3320 3 2149,-1099.23 \n-00011dc0: 3231 3439 2c2d 3130 3334 2e33 3620 3231 2149,-1034.36 21\n-00011dd0: 3439 2c2d 3130 3130 2e37 3220 3139 3930 49,-1010.72 1990\n-00011de0: 2e32 372c 2d36 3634 2e39 3120 3139 3738 .27,-664.91 1978\n-00011df0: 2c2d 3634 342e 3720 3139 3637 2e33 332c ,-644.7 1967.33,\n-00011e00: 2d36 3237 2e31 3420 3139 3539 2e34 372c -627.14 1959.47,\n-00011e10: 2d36 3236 2e33 3820 3139 3439 2c2d 3630 -626.38 1949,-60\n-00011e20: 382e 3720 3139 3131 2e36 2c2d 3534 352e 8.7 1911.6,-545.\n-00011e30: 3537 2031 3931 342e 362c 2d35 3233 2e36 57 1914.6,-523.6\n-00011e40: 3720 3138 3836 2c2d 3435 362e 3039 2031 7 1886,-456.09 1\n-00011e50: 3838 322e 3334 2c2d 3434 372e 3435 2031 882.34,-447.45 1\n-00011e60: 3837 382e 3235 2c2d 3433 372e 3937 2031 878.25,-437.97 1\n-00011e70: 3837 342e 3636 2c2d 3432 392e 3731 222f 874.66,-429.71\"/\n-00011e80: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00011e90: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-00011ea0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n-00011eb0: 733d 2231 3837 372e 3739 2c2d 3432 382e s=\"1877.79,-428.\n-00011ec0: 3134 2031 3837 302e 3539 2c2d 3432 302e 14 1870.59,-420.\n-00011ed0: 3338 2031 3837 312e 3338 2c2d 3433 302e 38 1871.38,-430.\n-00011ee0: 3934 2031 3837 372e 3739 2c2d 3432 382e 94 1877.79,-428.\n-00011ef0: 3134 222f 3e0a 3c2f 673e 0a3c 212d 2d20 14\"/>.</g>.<!-- \n-00011f00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00011f10: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n-00011f20: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00011f30: 6163 735f 6577 616c 6420 2d2d 3e0a 3c67 acs_ewald -->.<g\n-00011f40: 2069 643d 2265 6467 6531 3132 2220 636c id=\"edge112\" cl\n-00011f50: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00011f60: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00011f70: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-00011f80: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00011f90: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald</ti\n-00011fa0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00011fb0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00011fc0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00011fd0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00011fe0: 3d22 4d31 3233 342e 3739 2c2d 3132 3231 =\"M1234.79,-1221\n-00011ff0: 2e38 3143 3133 3336 2e34 2c2d 3132 3137 .81C1336.4,-1217\n-00012000: 2e33 3320 3137 3037 2e38 2c2d 3132 3030 .33 1707.8,-1200\n-00012010: 2e30 3720 3230 3133 2c2d 3131 3734 2e35 .07 2013,-1174.5\n-00012020: 3320 3231 3436 2e30 332c 2d31 3136 332e 3 2146.03,-1163.\n-00012030: 3420 3236 3039 2c2d 3132 3332 2e37 3220 4 2609,-1232.72 \n-00012040: 3236 3039 2c2d 3130 3939 2e32 3320 3236 2609,-1099.23 26\n-00012050: 3039 2c2d 3130 3939 2e32 3320 3236 3039 09,-1099.23 2609\n-00012060: 2c2d 3130 3939 2e32 3320 3236 3039 2c2d ,-1099.23 2609,-\n-00012070: 3834 352e 3735 2032 3630 392c 2d36 3530 845.75 2609,-650\n-00012080: 2e32 3320 3235 3639 2c2d 3630 332e 3137 .23 2569,-603.17\n-00012090: 2032 3536 392c 2d34 3037 2e36 3620 3235 2569,-407.66 25\n-000120a0: 3639 2c2d 3430 372e 3636 2032 3536 392c 69,-407.66 2569,\n-000120b0: 2d34 3037 2e36 3620 3235 3639 2c2d 3237 -407.66 2569,-27\n-000120c0: 392e 3932 2032 3536 392c 2d32 3038 2e31 9.92 2569,-208.1\n-000120d0: 3520 3234 3732 2e32 332c 2d31 3735 2e36 5 2472.23,-175.6\n-000120e0: 3720 3234 3137 2e35 352c 2d31 3633 2e30 7 2417.55,-163.0\n-000120f0: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.<polygon fi\n-00012100: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n-00012110: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n-00012120: 696e 7473 3d22 3234 3138 2e30 362c 2d31 ints=\"2418.06,-1\n-00012130: 3539 2e35 3720 3234 3037 2e35 342c 2d31 59.57 2407.54,-1\n-00012140: 3630 2e38 3420 3234 3136 2e35 352c 2d31 60.84 2416.55,-1\n-00012150: 3636 2e34 3120 3234 3138 2e30 362c 2d31 66.41 2418.06,-1\n-00012160: 3539 2e35 3722 2f3e 0a3c 2f67 3e0a 3c21 59.57\"/>.</g>.<!\n-00012170: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00012180: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n-00012190: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000121a0: 726f 6d61 6373 5f66 6674 202d 2d3e 0a3c romacs_fft -->.<\n-000121b0: 6720 6964 3d22 6564 6765 3131 3322 2063 g id=\"edge113\" c\n-000121c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-000121d0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-000121e0: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n-000121f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00012200: 6772 6f6d 6163 735f 6666 743c 2f74 6974 gromacs_fft</tit\n-00012210: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00012220: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-00012230: 6662 6662 6622 2064 3d22 4d31 3138 312e fbfbf\" d=\"M1181.\n-00012240: 3133 2c2d 3132 3232 2e33 3843 3130 3135 13,-1222.38C1015\n-00012250: 2e35 382c 2d31 3231 382e 3637 2031 3339 .58,-1218.67 139\n-00012260: 2e32 372c 2d31 3139 372e 3938 2038 382c .27,-1197.98 88,\n-00012270: 2d31 3137 342e 3533 2034 362e 3137 2c2d -1174.53 46.17,-\n-00012280: 3131 3535 2e34 2031 372c 2d31 3134 352e 1155.4 17,-1145.\n-00012290: 3233 2031 372c 2d31 3039 392e 3233 2031 23 17,-1099.23 1\n-000122a0: 372c 2d31 3039 392e 3233 2031 372c 2d31 7,-1099.23 17,-1\n-000122b0: 3039 392e 3233 2031 372c 2d32 3137 2e30 099.23 17,-217.0\n-000122c0: 3520 3137 2c2d 3138 302e 3134 2032 332e 5 17,-180.14 23.\n-000122d0: 3339 2c2d 3136 352e 3036 2035 322c 2d31 39,-165.06 52,-1\n-000122e0: 3431 2e37 3420 3130 302e 3239 2c2d 3130 41.74 100.29,-10\n-000122f0: 322e 3338 2031 3735 2e30 382c 2d39 332e 2.38 175.08,-93.\n-00012300: 3936 2032 3139 2e37 322c 2d39 322e 3733 96 219.72,-92.73\n-00012310: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-00012320: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n-00012330: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n-00012340: 6e74 733d 2232 3139 2e39 312c 2d39 362e nts=\"219.91,-96.\n-00012350: 3232 2032 3239 2e38 352c 2d39 322e 3536 22 229.85,-92.56\n-00012360: 2032 3139 2e37 392c 2d38 392e 3232 2032 219.79,-89.22 2\n-00012370: 3139 2e39 312c 2d39 362e 3232 222f 3e0a 19.91,-96.22\"/>.\n-00012380: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00012390: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-000123a0: 7072 6570 726f 6365 7373 202d 2d3e 0a3c preprocess -->.<\n-000123b0: 6720 6964 3d22 6e6f 6465 3436 2220 636c g id=\"node46\" cl\n-000123c0: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.<tit\n-000123d0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-000123e0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-000123f0: 6573 733c 2f74 6974 6c65 3e0a 3c65 6c6c ess..gmxpr\n-000124b0: 6570 726f 6365 7373 3c2f 7465 7874 3e0a eprocess.\n-000124c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n-00012510: 3c67 2069 643d 2265 6467 6531 3137 2220 .module_src_\n-00012540: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n-00012550: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00012560: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n-00012570: 726f 6365 7373 3c2f 7469 746c 653e 0a3c rocess.<\n-00012580: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00012590: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-000125a0: 2220 643d 224d 3132 3330 2e36 312c 2d31 \" d=\"M1230.61,-1\n-000125b0: 3231 362e 3232 4331 3236 332e 3734 2c2d 216.22C1263.74,-\n-000125c0: 3132 3036 2e33 3320 3133 3236 2e31 332c 1206.33 1326.13,\n-000125d0: 2d31 3138 372e 3732 2031 3336 382e 3337 -1187.72 1368.37\n-000125e0: 2c2d 3131 3735 2e31 3122 2f3e 0a3c 706f ,-1175.11\"/>....\n-00012690: 3c67 2069 643d 226e 6f64 6532 3522 2063 .module_src_g\n-000126c0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n-000126d0: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ..\n-00012740: 3c65 6c6c 6970 7365 2066 696c 6c3d 226e .rest\n-000127f0: 7261 696e 743c 2f74 6578 743e 0a3c 2f61 raint......module_\n-00012880: 7372 635f 6772 6f6d 6163 735f 7265 7374 src_gromacs_rest\n-00012890: 7261 696e 7426 2334 353b 2667 743b 6d6f raint->mo\n-000128a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000128b0: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-000128c0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n-00012a10: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n-00012d20: 6163 735f 7265 7374 7261 696e 7426 2334 acs_restraint\n-00012d30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00012d40: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-00012d50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n-00013070: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00013080: 735f 676d 7861 6e61 3c2f 7469 746c 653e s_gmxana\n-00013090: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..\n-00013140: 676d 7861 6e61 3c2f 7465 7874 3e0a 3c2f gmxana....mod\n-000131c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000131d0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-000131e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000131f0: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n-00013200: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n-00013410: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-00013420: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-00013430: 655f 7372 635f 6772 6f6d 6163 735f 7374 e_src_gromacs_st\n-00013440: 6174 6973 7469 6373 3c2f 7469 746c 653e atistics\n-00013450: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n-00013570: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00013580: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00013590: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000135a0: 3937 342e 3936 2c2d 3734 342e 3037 2039 974.96,-744.07 9\n-000135b0: 3738 2e36 2c2d 3733 342e 3132 2039 3639 78.6,-734.12 969\n-000135c0: 2e35 352c 2d37 3339 2e36 3320 3937 342e .55,-739.63 974.\n-000135d0: 3936 2c2d 3734 342e 3037 222f 3e0a 3c2f 96,-744.07\"/>....modu\n-00013650: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00013660: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n-00013670: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00013680: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-00013690: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-000136a0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-000136b0: 2220 643d 224d 3933 392e 3734 2c2d 3130 \" d=\"M939.74,-10\n-000136c0: 3835 2e33 3243 3936 382e 3735 2c2d 3130 85.32C968.75,-10\n-000136d0: 3533 2e32 3720 3130 3437 2e35 372c 2d39 53.27 1047.57,-9\n-000136e0: 3637 2e30 3520 3130 3633 2c2d 3935 392e 67.05 1063,-959.\n-000136f0: 3035 2031 3130 392e 3339 2c2d 3933 3520 05 1109.39,-935 \n-00013700: 3132 3631 2e30 322c 2d39 3139 2e36 3720 1261.02,-919.67 \n-00013710: 3133 3332 2e37 342c 2d39 3133 2e36 222f 1332.74,-913.6\"/\n-00013720: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >....\n-000137e0: 3c67 2069 643d 2265 6467 6531 3333 2220 .module_src_\n-00013810: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n-00013820: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00013830: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00013840: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n-000138e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....<\n-000139a0: 6720 6964 3d22 6564 6765 3132 3422 2063 g id=\"edge124\" c\n-000139b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000139d0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-000139e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000139f0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n-00013a00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n-00013ae0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00013af0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00013b00: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00013b10: 3832 392e 3635 2c2d 3636 362e 3732 2038 829.65,-666.72 8\n-00013b20: 3339 2e31 332c 2d36 3631 2e39 3920 3832 39.13,-661.99 82\n-00013b30: 382e 3737 2c2d 3635 392e 3738 2038 3239 8.77,-659.78 829\n-00013b40: 2e36 352c 2d36 3636 2e37 3222 2f3e 0a3c .65,-666.72\"/>.<\n-00013b50: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_gro\n-00013bd0: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n-00013be0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00013bf0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-00013c00: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y...\n-00013d60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-00013de0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-00013df0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-00013e00: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-00013e10: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n-00013e20: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns..<\n-00013f20: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00013f30: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00013f40: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00013f50: 3536 302e 3332 2c2d 3830 352e 3239 2035 560.32,-805.29 5\n-00013f60: 3533 2e31 2c2d 3739 372e 3535 2035 3533 53.1,-797.55 553\n-00013f70: 2e39 322c 2d38 3038 2e31 3120 3536 302e .92,-808.11 560.\n-00013f80: 3332 2c2d 3830 352e 3239 222f 3e0a 3c2f 32,-805.29\"/>....mod\n-00014000: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00014010: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-00014020: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00014030: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n-00014040: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modul\n-00014240: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00014250: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n-00014260: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00014270: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00014280: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00014290: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-000142a0: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-000142b0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-000142c0: 3933 362e 3137 2c2d 3130 3834 2e37 3343 936.17,-1084.73C\n-000142d0: 3935 302e 3835 2c2d 3130 3539 2e36 3420 950.85,-1059.64 \n-000142e0: 3938 362e 3035 2c2d 3130 3031 2e39 2031 986.05,-1001.9 1\n-000142f0: 3032 332c 2d39 3539 2e30 3520 3131 3030 023,-959.05 1100\n-00014300: 2e34 332c 2d38 3639 2e32 3520 3132 3039 .43,-869.25 1209\n-00014310: 2e33 332c 2d37 3738 2e34 3820 3132 3536 .33,-778.48 1256\n-00014320: 2e35 392c 2d37 3430 2e35 222f 3e0a 3c70 .59,-740.5\"/>.<p\n-00014330: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n-00014340: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n-00014350: 6b22 2070 6f69 6e74 733d 2231 3235 392e k\" points=\"1259.\n-00014360: 3035 2c2d 3734 332e 3031 2031 3236 342e 05,-743.01 1264.\n-00014370: 3638 2c2d 3733 342e 3034 2031 3235 342e 68,-734.04 1254.\n-00014380: 3638 2c2d 3733 372e 3535 2031 3235 392e 68,-737.55 1259.\n-00014390: 3035 2c2d 3734 332e 3031 222f 3e0a 3c2f 05,-743.01\"/>.</\n-000143a0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-000143b0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000143c0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-000143d0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-000143e0: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n-000143f0: 6564 6765 3132 3622 2063 6c61 7373 3d22 edge126\" class=\"\n-00014400: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00014410: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00014420: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n-00014430: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00014440: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n-00014450: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00014460: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-00014470: 6266 6266 2220 643d 224d 3936 332e 3232 bfbf\" d=\"M963.22\n-00014480: 2c2d 3130 3934 2e34 3943 3130 3835 2e38 ,-1094.49C1085.8\n-00014490: 342c 2d31 3038 342e 3720 3135 3033 2e33 4,-1084.7 1503.3\n-000144a0: 362c 2d31 3035 312e 3335 2031 3634 342e 6,-1051.35 1644.\n-000144b0: 3138 2c2d 3130 3430 2e31 222f 3e0a 3c70 18,-1040.1\"/>.<p\n-000144c0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-000144d0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-000144e0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-000144f0: 3634 342e 3534 2c2d 3130 3433 2e35 3820 644.54,-1043.58 \n-00014500: 3136 3534 2e32 332c 2d31 3033 392e 3239 1654.23,-1039.29\n-00014510: 2031 3634 332e 3938 2c2d 3130 3336 2e36 1643.98,-1036.6\n-00014520: 2031 3634 342e 3534 2c2d 3130 3433 2e35 1644.54,-1043.5\n-00014530: 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 8\"/>.</g>.<!-- m\n-00014540: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00014550: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-00014560: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00014570: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-00014580: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n-00014590: 6531 3330 2220 636c 6173 733d 2265 6467 e130\" class=\"edg\n-000145a0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-000145b0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-000145c0: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n-000145d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000145e0: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n-000145f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00014600: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00014610: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00014620: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00014630: 643d 224d 3936 342e 3438 2c2d 3130 3937 d=\"M964.48,-1097\n-00014640: 2e30 3243 3131 3131 2e38 352c 2d31 3039 .02C1111.85,-109\n-00014650: 352e 3932 2031 3637 312e 312c 2d31 3038 5.92 1671.1,-108\n-00014660: 392e 3037 2031 3733 382c 2d31 3034 382e 9.07 1738,-1048.\n-00014670: 3739 2031 3737 322e 3637 2c2d 3130 3237 79 1772.67,-1027\n-00014680: 2e39 3120 3139 3132 2e38 312c 2d37 3733 .91 1912.81,-773\n-00014690: 2e38 3620 3139 3232 2c2d 3733 342e 3434 .86 1922,-734.44\n-000146a0: 2031 3933 352e 3632 2c2d 3637 362e 3033 1935.62,-676.03\n-000146b0: 2031 3839 302e 3334 2c2d 3636 362e 3132 1890.34,-666.12\n-000146c0: 2031 3837 332c 2d36 3038 2e37 2031 3835 1873,-608.7 185\n-000146d0: 362e 3737 2c2d 3535 342e 3936 2031 3836 6.77,-554.96 186\n-000146e0: 322e 3738 2c2d 3533 392e 3037 2031 3836 2.78,-539.07 186\n-000146f0: 312c 2d34 3832 2e39 3620 3138 3630 2e36 1,-482.96 1860.6\n-00014700: 322c 2d34 3731 2e30 3220 3138 3630 2e35 2,-471.02 1860.5\n-00014710: 312c 2d34 3638 2e30 3220 3138 3631 2c2d 1,-468.02 1861,-\n-00014720: 3435 362e 3039 2031 3836 312e 3334 2c2d 456.09 1861.34,-\n-00014730: 3434 372e 3734 2031 3836 322e 3032 2c2d 447.74 1862.02,-\n-00014740: 3433 382e 3631 2031 3836 322e 3732 2c2d 438.61 1862.72,-\n-00014750: 3433 302e 3535 222f 3e0a 3c70 6f6c 7967 430.55\"/>.<polyg\n-00014760: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n-00014770: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n-00014780: 6322 2070 6f69 6e74 733d 2231 3836 362e c\" points=\"1866.\n-00014790: 3232 2c2d 3433 302e 3636 2031 3836 332e 22,-430.66 1863.\n-000147a0: 3636 2c2d 3432 302e 3338 2031 3835 392e 66,-420.38 1859.\n-000147b0: 3235 2c2d 3433 302e 3032 2031 3836 362e 25,-430.02 1866.\n-000147c0: 3232 2c2d 3433 302e 3636 222f 3e0a 3c2f 22,-430.66\"/>.</\n-000147d0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-000147e0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000147f0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-00014800: 5f73 7263 5f67 726f 6d61 6373 5f66 6674 _src_gromacs_fft\n-00014810: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00014820: 3133 3222 2063 6c61 7373 3d22 6564 6765 132\" class=\"edge\n-00014830: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00014840: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00014850: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n-00014860: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00014870: 6674 3c2f 7469 746c 653e 0a3c 7061 7468 ft.\n-00014960: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n-000149d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00014a20: 0a3c 6720 6964 3d22 6564 6765 3132 3822 ..<\n-00014a40: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00014a50: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n-00014a60: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00014a70: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-00014a80: 6564 5f66 6f72 6365 735f 6177 683c 2f74 ed_forces_awh...\n-00014bb0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-00014c20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00014c30: 6373 5f68 6172 6477 6172 6526 2334 353b cs_hardware-\n-00014c40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00014c50: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-00014c60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-00014d90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n-00014df0: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n-00014e00: 6563 746f 7279 616e 616c 7973 6973 3c2f ectoryanalysis</\n-00014e10: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n-00014e20: 6e6f 6465 3239 223e 3c61 2078 6c69 6e6b node29\"><a xlink\n-00014e30: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n-00014e40: 6475 6c65 5f5f 7472 616a 6563 746f 7279 dule__trajectory\n-00014e50: 616e 616c 7973 6973 2e78 6874 6d6c 2220 analysis.xhtml\" \n-00014e60: 7461 7267 6574 3d22 5f74 6f70 2220 786c target=\"_top\" xl\n-00014e70: 696e 6b3a 7469 746c 653d 2274 7261 6a65 ink:title=\"traje\n-00014e80: 6374 6f72 7961 6e61 6c79 7369 7322 3e0a ctoryanalysis\">.\n-00014e90: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 <ellipse 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e_src_gromacs_tr\n-00014f80: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n-00014f90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00014fa0: 7372 635f 6772 6f6d 6163 735f 7374 6174 src_gromacs_stat\n-00014fb0: 6973 7469 6373 202d 2d3e 0a3c 6720 6964 istics -->.<g id\n-00014fc0: 3d22 6564 6765 3134 3322 2063 6c61 7373 =\"edge143\" class\n-00014fd0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00014fe0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00014ff0: 6373 5f74 7261 6a65 6374 6f72 7961 6e61 cs_trajectoryana\n-00015000: 6c79 7369 7326 2334 353b 2667 743b 6d6f lysis->mo\n-00015010: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00015020: 5f73 7461 7469 7374 6963 733c 2f74 6974 _statistics</tit\n-00015030: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00015040: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00015050: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00015060: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-00015070: 224d 3838 352e 3537 2c2d 3737 312e 3238 \"M885.57,-771.28\n-00015080: 4339 3036 2e34 322c 2d37 3631 2e34 3420 C906.42,-761.44 \n-00015090: 3933 362e 3435 2c2d 3734 372e 3237 2039 936.45,-747.27 9\n-000150a0: 3538 2e39 362c 2d37 3336 2e36 3522 2f3e 58.96,-736.65\"/>\n-000150b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-000150c0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-000150d0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-000150e0: 3d22 3936 302e 3535 2c2d 3733 392e 3737 =\"960.55,-739.77\n-000150f0: 2039 3638 2e31 2c2d 3733 322e 3334 2039 968.1,-732.34 9\n-00015100: 3537 2e35 362c 2d37 3333 2e34 3420 3936 57.56,-733.44 96\n-00015110: 302e 3535 2c2d 3733 392e 3737 222f 3e0a 0.55,-739.77\"/>.\n-00015120: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00015130: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n-00015140: 6a65 6374 6f72 7961 6e61 6c79 7369 7326 jectoryanalysis&\n-00015150: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00015160: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00015170: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n-00015180: 6531 3337 2220 636c 6173 733d 2265 6467 e137\" class=\"edg\n-00015190: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-000151a0: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n-000151b0: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n-000151c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000151d0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-000151e0: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io.....<\n-00015370: 6720 6964 3d22 6564 6765 3134 3222 2063 g id=\"edge142\" c\n-00015380: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000153a0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-000153b0: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n-000153c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000153d0: 6d61 6373 5f63 6f6f 7264 696e 6174 6569 macs_coordinatei\n-000153e0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......module_src_gro\n-00015560: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n-00015570: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n-00015580: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00015590: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random..<\n-00015690: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-000156a0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-000156b0: 636b 2220 706f 696e 7473 3d22 3230 362e ck\" points=\"206.\n-000156c0: 322c 2d31 3737 2e35 3820 3230 302e 3339 2,-177.58 200.39\n-000156d0: 2c2d 3136 382e 3731 2031 3939 2e34 2c2d ,-168.71 199.4,-\n-000156e0: 3137 392e 3236 2032 3036 2e32 2c2d 3137 179.26 206.2,-17\n-000156f0: 372e 3538 222f 3e0a 3c2f 673e 0a3c 212d 7.58\"/>....module_src_gr\n-00015780: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n-00015790: 616e 616c 7973 6973 2623 3435 3b26 6774 analysis->\n-000157a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000157b0: 6163 735f 676d 7861 6e61 3c2f 7469 746c acs_gmxana......module_src_grom\n-00015bf0: 6163 735f 616e 616c 7973 6973 6461 7461 acs_analysisdata\n-00015c00: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...analysisdata<\n-00015d30: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n-00015d40: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n-00015dd0: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n-00015de0: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n-00015df0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00015e00: 6373 5f61 6e61 6c79 7369 7364 6174 613c cs_analysisdata<\n-00015e10: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n-00015f60: 0a3c 6720 6964 3d22 6564 6765 3134 3122 ..<\n-00015f80: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00015f90: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n-00015fa0: 6f72 7961 6e61 6c79 7369 7326 2334 353b oryanalysis-\n-00015fb0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00015fc0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00015fd0: 6365 7373 3c2f 7469 746c 653e 0a3c 7061 cess...<\n-000161e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_gr\n-00016260: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-00016270: 6526 2334 353b 2667 743b 6d6f 6475 6c65 e->module\n-00016280: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-00016290: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......module\n-000163f0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00016400: 6d61 6e64 6c69 6e65 2623 3435 3b26 6774 mandline->\n-00016410: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00016420: 6163 735f 6f6e 6c69 6e65 6865 6c70 3c2f acs_onlinehelp</\n-00016430: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00016440: 6c3d 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6d61 6373 5f63 le_src_gromacs_c\n-00016530: 6f6d 6d61 6e64 6c69 6e65 2623 3435 3b26 ommandline-&\n-00016540: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016550: 6f6d 6163 735f 6f70 7469 6f6e 7320 2d2d omacs_options --\n-00016560: 3e0a 3c67 2069 643d 2265 6467 6531 3435 >.<g id=\"edge145\n-00016570: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-00016580: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00016590: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-000165a0: 646c 696e 6526 2334 353b 2667 743b 6d6f dline->mo\n-000165b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000165c0: 5f6f 7074 696f 6e73 3c2f 7469 746c 653e _options\n-000165d0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-000166f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-00016760: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00016770: 6373 5f6d 6474 7970 6573 2623 3435 3b26 cs_mdtypes-&\n-00016780: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016790: 6f6d 6163 735f 646f 6d64 6563 3c2f 7469 omacs_domdec</ti\n-000167a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000167b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-000167c0: 6564 2220 643d 224d 3137 3133 2e33 392c ed\" d=\"M1713.39,\n-000167d0: 2d31 3032 342e 3434 4331 3734 312e 352c -1024.44C1741.5,\n-000167e0: 2d31 3031 332e 3537 2031 3738 392e 3734 -1013.57 1789.74\n-000167f0: 2c2d 3939 362e 3137 2031 3832 332e 3235 ,-996.17 1823.25\n-00016800: 2c2d 3938 342e 3738 222f 3e0a 3c70 6f6c ,-984.78\"/>.<pol\n-00016810: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n-00016820: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n-00016830: 6e74 733d 2231 3832 342e 3738 2c2d 3938 nts=\"1824.78,-98\n-00016840: 372e 3936 2031 3833 332e 3134 2c2d 3938 7.96 1833.14,-98\n-00016850: 312e 3435 2031 3832 322e 3535 2c2d 3938 1.45 1822.55,-98\n-00016860: 312e 3333 2031 3832 342e 3738 2c2d 3938 1.33 1824.78,-98\n-00016870: 372e 3936 222f 3e0a 3c2f 673e 0a3c 212d 7.96\"/>.</g>.<!-\n-00016880: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00016890: 6d61 6373 5f6d 6474 7970 6573 2623 3435 macs_mdtypes-\n-000168a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000168b0: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n-000168c0: 3e0a 3c67 2069 643d 2265 6467 6531 3530 >.<g id=\"edge150\n-000168d0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-000168e0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-000168f0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00016900: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00016910: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-00016920: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......mod\n-00016d00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00016d10: 6d64 7479 7065 7326 2334 353b 2667 743b mdtypes->\n-00016d20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00016d30: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n-00016d40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-00016f00: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gr\n-00016f80: 6f6d 6163 735f 6d64 7479 7065 7326 2334 omacs_mdtypes\n-00016f90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00016fa0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-00016fb0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls.....<\n-000171a0: 6720 6964 3d22 6564 6765 3135 3122 2063 g id=\"edge151\" c\n-000171b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000171d0: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n-000171e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000171f0: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n-00017200: 645f 666f 7263 6573 5f61 7768 3c2f 7469 d_forces_awh......module\n-000174f0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00017500: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n-00017510: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00017520: 726f 6d61 6373 5f6d 6473 7061 6e3c 2f74 romacs_mdspan</t\n-00017530: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00017540: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00017550: 7265 6422 2064 3d22 4d39 3139 2e32 322c red\" d=\"M919.22,\n-00017560: 2d32 3131 2e35 3443 3831 322e 3732 2c2d -211.54C812.72,-\n-00017570: 3139 392e 3735 2035 3634 2e32 352c 2d31 199.75 564.25,-1\n-00017580: 3732 2e32 3520 3436 332e 3036 2c2d 3136 72.25 463.06,-16\n-00017590: 312e 3035 222f 3e0a 3c70 6f6c 7967 6f6e 1.05\"/>.<polygon\n-000175a0: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-000175b0: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-000175c0: 2234 3633 2e32 312c 2d31 3537 2e35 3520 \"463.21,-157.55 \n-000175d0: 3435 322e 3838 2c2d 3135 392e 3933 2034 452.88,-159.93 4\n-000175e0: 3632 2e34 342c 2d31 3634 2e35 2034 3633 62.44,-164.5 463\n-000175f0: 2e32 312c 2d31 3537 2e35 3522 2f3e 0a3c .21,-157.55\"/>.<\n-00017600: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-00017610: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-00017620: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-00017630: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00017640: 6f6d 6163 735f 646f 6d64 6563 202d 2d3e omacs_domdec -->\n-00017650: 0a3c 6720 6964 3d22 6564 6765 3135 3722 .<g id=\"edge157\"\n-00017660: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00017670: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00017680: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-00017690: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-000176a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000176b0: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec</title\n-000176c0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000176d0: 6e65 2220 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le_src_gromacs_a\n-000178a0: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n-000178b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000178c0: 5f67 726f 6d61 6373 5f6d 646c 6962 202d _gromacs_mdlib -\n-000178d0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3136 ->.<g id=\"edge16\n-000178e0: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n-000178f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-00017900: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-00017910: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-00017920: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00017930: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n-00017940: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00017950: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00017960: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-00017970: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00017980: 4d39 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1292.5,-839.75 1\n-00017a70: 3332 382e 3338 2c2d 3837 302e 3238 2031 328.38,-870.28 1\n-00017a80: 3335 312e 3031 2c2d 3839 302e 3433 222f 351.01,-890.43\"/\n-00017a90: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00017aa0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-00017ab0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n-00017ac0: 733d 2231 3334 382e 3931 2c2d 3839 332e s=\"1348.91,-893.\n-00017ad0: 3235 2031 3335 382e 3639 2c2d 3839 372e 25 1358.69,-897.\n-00017ae0: 3333 2031 3335 332e 3539 2c2d 3838 382e 33 1353.59,-888.\n-00017af0: 3034 2031 3334 382e 3931 2c2d 3839 332e 04 1348.91,-893.\n-00017b00: 3235 222f 3e0a 3c2f 673e 0a3c 212d 2d20 25\"/>.</g>.<!-- \n-00017b10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00017b20: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-00017b30: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00017b40: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00017b50: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n-00017b60: 6467 6531 3538 2220 636c 6173 733d 2265 dge158\" class=\"e\n-00017b70: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00017b80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00017b90: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-00017ba0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00017bb0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00017bc0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n-00017d20: 6720 6964 3d22 6564 6765 3135 3422 2063 g id=\"edge154\" c\n-00017d30: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00017d50: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00017d60: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00017d70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017d80: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-00017d90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....<\n-00017f10: 6720 6964 3d22 6564 6765 3135 3922 2063 g id=\"edge159\" c\n-00017f20: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00017f40: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00017f50: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00017f60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017f70: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility....\n-00018080: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n-00018100: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00018110: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-00018120: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-00018130: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom......m\n-000182c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000182d0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-000182e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000182f0: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n-00018300: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware......mo\n-00018480: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00018490: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-000184a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000184b0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-000184c0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-000184d0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-000184e0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-000184f0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00018500: 3d22 352c 3222 2064 3d22 4d39 3639 2e36 =\"5,2\" d=\"M969.6\n-00018510: 312c 2d32 3331 2e38 3943 3937 332e 3036 1,-231.89C973.06\n-00018520: 2c2d 3239 392e 3135 2039 3932 2e35 322c ,-299.15 992.52,\n-00018530: 2d36 3039 2e39 3920 3130 3630 2c2d 3637 -609.99 1060,-67\n-00018540: 312e 3537 2031 3037 322e 3338 2c2d 3638 1.57 1072.38,-68\n-00018550: 322e 3837 2031 3136 362e 3836 2c2d 3730 2.87 1166.86,-70\n-00018560: 302e 3736 2031 3232 372e 3932 2c2d 3731 0.76 1227.92,-71\n-00018570: 312e 3334 222f 3e0a 3c70 6f6c 7967 6f6e 1.34\"/>.....mod\n-00018660: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00018670: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-00018680: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00018690: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-000186a0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......mo\n-000188d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000188e0: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-000188f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00018900: 7263 5f67 726f 6d61 6373 5f6f 7074 696f rc_gromacs_optio\n-00018910: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns......mo\n-00018a80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00018a90: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-00018aa0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00018ab0: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00018ac0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n-00018c60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018c70: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-00018c80: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00018c90: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00018ca0: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat....\n-00018df0: 0a3c 6720 6964 3d22 6564 6765 3136 3022 ..<\n-00018e10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00018e20: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-00018e30: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-00018e40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018e50: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-00018e60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n-00018ff0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f70 !-- module_src_p\n-00019000: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n-00019010: 7374 7320 2d2d 3e0a 3c67 2069 643d 226e sts -->..modu\n-00019040: 6c65 5f73 7263 5f70 726f 6772 616d 735f le_src_programs_\n-00019050: 6d64 7275 6e5f 7465 7374 733c 2f74 6974 mdrun_tests</tit\n-00019060: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n-00019070: 6535 3022 3e3c 6120 786c 696e 6b3a 6872 e50\"><a xlink:hr\n-00019080: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n-00019090: 655f 5f6d 6472 756e 5f5f 696e 7465 6772 e__mdrun__integr\n-000190a0: 6174 696f 6e5f 5f74 6573 7473 2e78 6874 ation__tests.xht\n-000190b0: 6d6c 2220 7461 7267 6574 3d22 5f74 6f70 ml\" target=\"_top\n-000190c0: 2220 786c 696e 6b3a 7469 746c 653d 226d \" xlink:title=\"m\n-000190d0: 6472 756e 5f69 6e74 6567 7261 7469 6f6e drun_integration\n-000190e0: 5f74 6573 7473 223e 0a3c 656c 6c69 7073 _tests\">.<ellips\n-000190f0: 6520 6669 6c6c 3d22 2365 3563 6366 6622 e fill=\"#e5ccff\"\n-00019100: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00019110: 6378 3d22 3237 3334 2220 6379 3d22 2d31 cx=\"2734\" cy=\"-1\n-00019120: 3535 2e31 3822 2072 783d 2238 352e 3632 55.18\" rx=\"85.62\n-00019130: 2220 7279 3d22 3133 2e33 3722 2f3e 0a3c \" ry=\"13.37\"/>.<\n-00019140: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-00019150: 3d22 6d69 6464 6c65 2220 783d 2232 3733 =\"middle\" x=\"273\n-00019160: 3422 2079 3d22 2d31 3532 2e36 3822 2066 4\" y=\"-152.68\" f\n-00019170: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n-00019180: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n-00019190: 2231 302e 3030 223e 6d64 7275 6e5f 696e \"10.00\">mdrun_in\n-000191a0: 7465 6772 6174 696f 6e5f 7465 7374 733c tegration_tests<\n-000191b0: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n-000191c0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-000191d0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-000191e0: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-000191f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00019200: 7072 6f67 7261 6d73 5f6d 6472 756e 5f74 programs_mdrun_t\n-00019210: 6573 7473 202d 2d3e 0a3c 6720 6964 3d22 ests -->.<g id=\"\n-00019220: 6564 6765 3136 3622 2063 6c61 7373 3d22 edge166\" class=\"\n-00019230: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00019240: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00019250: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-00019260: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00019270: 7263 5f70 726f 6772 616d 735f 6d64 7275 rc_programs_mdru\n-00019280: 6e5f 7465 7374 733c 2f74 6974 6c65 3e0a n_tests.\n-00019290: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n-00019400: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00019410: 7263 5f67 726f 6d61 6373 5f65 6e65 7267 rc_gromacs_energ\n-00019420: 7961 6e61 6c79 7369 733c 2f74 6974 6c65 yanalysis</title\n-00019430: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6533 >.<g id=\"a_node3\n-00019440: 3422 3e3c 6120 786c 696e 6b3a 6872 6566 4\"><a xlink:href\n-00019450: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-00019460: 5f65 6e65 7267 7961 6e61 6c79 7369 732e _energyanalysis.\n-00019470: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n-00019480: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n-00019490: 3d22 656e 6572 6779 616e 616c 7973 6973 =\"energyanalysis\n-000194a0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n-000194b0: 3d22 2366 6663 6363 6322 2073 7472 6f6b =\"#ffcccc\" strok\n-000194c0: 653d 2262 6c61 636b 2220 6378 3d22 3130 e=\"black\" cx=\"10\n-000194d0: 3231 2220 6379 3d22 2d37 3833 2e38 3822 21\" cy=\"-783.88\"\n-000194e0: 2072 783d 2235 362e 3634 2220 7279 3d22 rx=\"56.64\" ry=\"\n-000194f0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n-00019500: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n-00019510: 6c65 2220 783d 2231 3032 3122 2079 3d22 le\" x=\"1021\" y=\"\n-00019520: 2d37 3831 2e33 3822 2066 6f6e 742d 6661 -781.38\" font-fa\n-00019530: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n-00019540: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n-00019550: 223e 656e 6572 6779 616e 616c 7973 6973 \">energyanalysis\n-00019560: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 </text>.</a>.</g\n-00019570: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00019580: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00019590: 6e65 7267 7961 6e61 6c79 7369 7326 2334 nergyanalysis\n-000195a0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000195b0: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n-000195c0: 6963 7320 2d2d 3e0a 3c67 2069 643d 2265 ics -->.<g id=\"e\n-000195d0: 6467 6531 3730 2220 636c 6173 733d 2265 dge170\" class=\"e\n-000195e0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-000195f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00019600: 656e 6572 6779 616e 616c 7973 6973 2623 energyanalysis&#\n-00019610: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00019620: 635f 6772 6f6d 6163 735f 7374 6174 6973 c_gromacs_statis\n-00019630: 7469 6373 3c2f 7469 746c 653e 0a3c 7061 tics.....\n-00019780: 3c67 2069 643d 2265 6467 6531 3639 2220 .module_src_\n-000197b0: 6772 6f6d 6163 735f 656e 6572 6779 616e gromacs_energyan\n-000197c0: 616c 7973 6973 2623 3435 3b26 6774 3b6d alysis->m\n-000197d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000197e0: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-000197f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modu\n-00019970: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00019980: 6e65 7267 7961 6e61 6c79 7369 7326 2334 nergyanalysis\n-00019990: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000199a0: 5f67 726f 6d61 6373 5f67 6d78 616e 613c 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7469 746c ss=\"edge\">.<titl\n-00019b80: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00019b90: 6d61 6373 5f65 6e65 7267 7961 6e61 6c79 macs_energyanaly\n-00019ba0: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n-00019bb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-00019bc0: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline</titl\n-00019bd0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00019be0: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-00019bf0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-00019c00: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n-00019c10: 3035 392e 3232 2c2d 3737 332e 3839 4331 059.22,-773.89C1\n-00019c20: 3130 352e 3535 2c2d 3736 3320 3131 3833 105.55,-763 1183\n-00019c30: 2e36 322c 2d37 3434 2e36 3620 3132 3333 .62,-744.66 1233\n-00019c40: 2e34 332c 2d37 3332 2e39 3522 2f3e 0a3c .43,-732.95\"/>.<\n-00019c50: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-00019c60: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-00019c70: 636b 2220 706f 696e 7473 3d22 3132 3334 ck\" points=\"1234\n-00019c80: 2e33 372c 2d37 3336 2e33 3320 3132 3433 .37,-736.33 1243\n-00019c90: 2e33 2c2d 3733 302e 3633 2031 3233 322e .3,-730.63 1232.\n-00019ca0: 3737 2c2d 3732 392e 3531 2031 3233 342e 77,-729.51 1234.\n-00019cb0: 3337 2c2d 3733 362e 3333 222f 3e0a 3c2f 37,-736.33\"/>.</\n-00019cc0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00019cd0: 7263 5f67 726f 6d61 6373 5f61 6e61 6c79 rc_gromacs_analy\n-00019ce0: 7369 7364 6174 6126 2334 353b 2667 743b sisdata->\n-00019cf0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00019d00: 6373 5f66 696c 6569 6f20 2d2d 3e0a 3c67 cs_fileio -->.<g\n-00019d10: 2069 643d 2265 6467 6531 3732 2220 636c id=\"edge172\" cl\n-00019d20: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00019d30: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00019d40: 6f6d 6163 735f 616e 616c 7973 6973 6461 omacs_analysisda\n-00019d50: 7461 2623 3435 3b26 6774 3b6d 6f64 756c ta->modul\n-00019d60: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00019d70: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......module\n-00019ed0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-00019ee0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-00019ef0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00019f00: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n-00019f10: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00019f20: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00019f30: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00019f40: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00019f50: 643d 224d 3231 3836 2e30 342c 2d32 3330 d=\"M2186.04,-230\n-00019f60: 2e39 3743 3232 3030 2e34 392c 2d32 3430 .97C2200.49,-240\n-00019f70: 2e33 3120 3232 3230 2e35 382c 2d32 3533 .31 2220.58,-253\n-00019f80: 2e39 3420 3232 3337 2c2d 3236 372e 3438 .94 2237,-267.48\n-00019f90: 2032 3337 342e 3432 2c2d 3338 302e 3820 2374.42,-380.8 \n-00019fa0: 3234 3639 2c2d 3431 362e 3135 2032 3436 2469,-416.15 246\n-00019fb0: 392c 2d35 3934 2e32 3720 3234 3639 2c2d 9,-594.27 2469,-\n-00019fc0: 3635 392e 3134 2032 3436 392c 2d36 3539 659.14 2469,-659\n-00019fd0: 2e31 3420 3234 3639 2c2d 3635 392e 3134 .14 2469,-659.14\n-00019fe0: 2032 3436 392c 2d37 3231 2e30 3120 3234 2469,-721.01 24\n-00019ff0: 3839 2e35 362c 2d37 3438 2e31 3420 3234 89.56,-748.14 24\n-0001a000: 3532 2c2d 3739 372e 3331 2032 3336 322e 52,-797.31 2362.\n-0001a010: 3531 2c2d 3931 342e 3439 2032 3238 362e 51,-914.49 2286.\n-0001a020: 3736 2c2d 3838 322e 3531 2032 3134 352c 76,-882.51 2145,\n-0001a030: 2d39 3233 2e30 3520 3230 3631 2e36 342c -923.05 2061.64,\n-0001a040: 2d39 3436 2e38 3920 3139 3631 2e30 312c -946.89 1961.01,\n-0001a050: 2d39 3630 2e36 3120 3139 3034 2e33 372c -960.61 1904.37,\n-0001a060: 2d39 3637 2e30 3122 2f3e 0a3c 706f 6c79 -967.01\"/>.<poly\n-0001a070: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n-0001a080: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n-0001a090: 6363 2220 706f 696e 7473 3d22 3139 3033 cc\" points=\"1903\n-0001a0a0: 2e38 382c 2d39 3633 2e35 3520 3138 3934 .88,-963.55 1894\n-0001a0b0: 2e33 322c 2d39 3638 2e31 3220 3139 3034 .32,-968.12 1904\n-0001a0c0: 2e36 352c 2d39 3730 2e35 2031 3930 332e .65,-970.5 1903.\n-0001a0d0: 3838 2c2d 3936 332e 3535 222f 3e0a 3c2f 88,-963.55\"/>.</\n-0001a0e0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-0001a0f0: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n-0001a100: 7373 6967 6e6d 656e 7426 2334 353b 2667 ssignment-&g\n-0001a110: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001a120: 6d61 6373 5f6d 646c 6962 202d 2d3e 0a3c macs_mdlib -->.<\n-0001a130: 6720 6964 3d22 6564 6765 3137 3622 2063 g id=\"edge176\" c\n-0001a140: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-0001a150: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-0001a160: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-0001a170: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-0001a180: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001a190: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-0001a1a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001a1b0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0001a1c0: 2220 643d 224d 3231 3539 2e34 342c 2d32 \" d=\"M2159.44,-2\n-0001a1d0: 3331 2e35 3643 3231 3339 2e31 352c 2d32 31.56C2139.15,-2\n-0001a1e0: 3635 2e39 3220 3230 3833 2e35 352c 2d33 65.92 2083.55,-3\n-0001a1f0: 3635 2e32 3120 3230 3632 2c2d 3435 362e 65.21 2062,-456.\n-0001a200: 3039 2032 3032 382e 372c 2d35 3936 2e35 09 2028.7,-596.5\n-0001a210: 2032 3032 382e 3935 2c2d 3538 332e 3739 2028.95,-583.79\n-0001a220: 2032 3034 322c 2d36 3038 2e37 2032 3035 2042,-608.7 205\n-0001a230: 352e 3035 2c2d 3633 332e 3620 3230 3830 5.05,-633.6 2080\n-0001a240: 2e39 352c 2d36 3139 2e38 2032 3039 342c .95,-619.8 2094,\n-0001a250: 2d36 3434 2e37 2032 3131 322e 3936 2c2d -644.7 2112.96,-\n-0001a260: 3638 302e 3920 3231 3032 2e32 2c2d 3730 680.9 2102.2,-70\n-0001a270: 342e 3837 2032 3037 342c 2d37 3334 2e34 4.87 2074,-734.4\n-0001a280: 3420 3139 3633 2e30 382c 2d38 3530 2e37 4 1963.08,-850.7\n-0001a290: 3220 3138 3930 2e39 352c 2d38 3231 2e34 2 1890.95,-821.4\n-0001a2a0: 2031 3733 352c 2d38 3630 2e31 3820 3136 1735,-860.18 16\n-0001a2b0: 3138 2e31 342c 2d38 3839 2e32 3420 3134 18.14,-889.24 14\n-0001a2c0: 3735 2e35 352c 2d39 3031 2e37 3920 3134 75.55,-901.79 14\n-0001a2d0: 3038 2e38 332c 2d39 3036 2e33 3722 2f3e 08.83,-906.37\"/>\n-0001a2e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n-0001a3d0: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n-0001a3e0: 6173 7369 676e 6d65 6e74 2623 3435 3b26 assignment-&\n-0001a3f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001a400: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n-0001a410: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001a420: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001a430: 6266 6266 6266 2220 643d 224d 3231 3637 bfbfbf\" d=\"M2167\n-0001a440: 2c2d 3233 312e 3639 4332 3136 372c 2d32 ,-231.69C2167,-2\n-0001a450: 3534 2e30 3920 3231 3637 2c2d 3330 322e 54.09 2167,-302.\n-0001a460: 3138 2032 3136 372c 2d33 3432 2e37 3920 18 2167,-342.79 \n-0001a470: 3231 3637 2c2d 3430 372e 3636 2032 3136 2167,-407.66 216\n-0001a480: 372c 2d34 3037 2e36 3620 3231 3637 2c2d 7,-407.66 2167,-\n-0001a490: 3430 372e 3636 2032 3136 372c 2d34 3535 407.66 2167,-455\n-0001a4a0: 2e33 3420 3231 3232 2e30 322c 2d35 3731 .34 2122.02,-571\n-0001a4b0: 2e36 3520 3230 3932 2c2d 3630 382e 3720 .65 2092,-608.7 \n-0001a4c0: 3230 3236 2e33 372c 2d36 3839 2e36 3920 2026.37,-689.69 \n-0001a4d0: 3139 3930 2e37 342c 2d36 3935 2e36 3120 1990.74,-695.61 \n-0001a4e0: 3138 3934 2c2d 3733 342e 3434 2031 3832 1894,-734.44 182\n-0001a4f0: 362e 3538 2c2d 3736 312e 3520 3137 3432 6.58,-761.5 1742\n-0001a500: 2e33 2c2d 3737 332e 3936 2031 3639 332e .3,-773.96 1693.\n-0001a510: 3038 2c2d 3737 392e 3239 222f 3e0a 3c70 08,-779.29\"/>.<p\n-0001a520: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-0001a530: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-0001a540: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-0001a550: 3639 322e 3432 2c2d 3737 352e 3834 2031 692.42,-775.84 1\n-0001a560: 3638 322e 3833 2c2d 3738 302e 3336 2031 682.83,-780.36 1\n-0001a570: 3639 332e 3134 2c2d 3738 322e 3831 2031 693.14,-782.81 1\n-0001a580: 3639 322e 3432 2c2d 3737 352e 3834 222f 692.42,-775.84\"/\n-0001a590: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-0001a5a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-0001a5b0: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n-0001a5c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001a5d0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-0001a5e0: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->.<g id=\n-0001a5f0: 2265 6467 6531 3830 2220 636c 6173 733d \"edge180\" class=\n-0001a600: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0001a610: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001a620: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n-0001a630: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001a640: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001a650: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n-0001a660: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gr\n-0001a9a0: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n-0001a9b0: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n-0001a9c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001a9d0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-0001a9e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n-0001ab20: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n-0001ac20: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-0001ac30: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-0001ac40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001ac50: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-0001ac60: 6479 6e61 6d69 6373 3c2f 7469 746c 653e dynamics\n-0001ac70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n-0001adc0: 6720 6964 3d22 6564 6765 3137 3522 2063 g id=\"edge175\" c\n-0001add0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001adf0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-0001ae00: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-0001ae10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ae20: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces....\n-0001af30: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n-0001afb0: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-0001afc0: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n-0001afd0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-0001afe0: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald....<\n-0001b0d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001b0e0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-0001b0f0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-0001b100: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b110: 5f67 7075 5f75 7469 6c73 202d 2d3e 0a3c _gpu_utils -->.<\n-0001b120: 6720 6964 3d22 6564 6765 3138 3222 2063 g id=\"edge182\" c\n-0001b130: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001b150: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-0001b160: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-0001b170: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b180: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils......modu\n-0001b350: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-0001b360: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-0001b370: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001b380: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0001b390: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec......module_src_grom\n-0001b610: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-0001b620: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n-0001b630: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b640: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-0001b650: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001b660: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0001b670: 2220 643d 224d 3138 3038 2e32 332c 2d31 \" d=\"M1808.23,-1\n-0001b680: 3638 2e36 3243 3138 3036 2e37 352c 2d32 68.62C1806.75,-2\n-0001b690: 3236 2e35 3820 3137 3736 2e31 312c 2d34 26.58 1776.11,-4\n-0001b6a0: 3730 2e34 3620 3137 3838 2c2d 3534 352e 70.46 1788,-545.\n-0001b6b0: 3833 2031 3830 312e 3438 2c2d 3633 312e 83 1801.48,-631.\n-0001b6c0: 3237 2031 3838 322e 3339 2c2d 3636 312e 27 1882.39,-661.\n-0001b6d0: 3433 2031 3833 362c 2d37 3334 2e34 3420 43 1836,-734.44 \n-0001b6e0: 3137 3837 2e38 382c 2d38 3130 2e31 3720 1787.88,-810.17 \n-0001b6f0: 3135 3037 2e33 372c 2d38 3739 2e37 3920 1507.37,-879.79 \n-0001b700: 3134 3036 2e37 352c 2d39 3031 2e35 3922 1406.75,-901.59\"\n-0001b710: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....module_src_grom\n-0001b810: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-0001b820: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n-0001b830: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001b840: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-0001b850: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n-0001ba00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ba10: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n-0001ba20: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001ba30: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-0001ba40: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio..\n-0001bb20: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-0001bb90: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-0001bc10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001bc20: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n-0001bc30: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n-0001bc40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001bc50: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility</ti\n-0001bc60: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001bc70: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001bc80: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0001bc90: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001bca0: 3d22 4d31 3736 372e 3136 2c2d 3136 362e 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mo\n-0001bd90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001bda0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-0001bdb0: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n-0001bdc0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-0001bdd0: 6d6d 616e 646c 696e 6520 2d2d 3e0a 3c67 mmandline -->.<g\n-0001bde0: 2069 643d 2265 6467 6531 3833 2220 636c id=\"edge183\" cl\n-0001bdf0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-0001be00: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0001be10: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n-0001be20: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n-0001be30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001be40: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f cs_commandline</\n-0001be50: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0001be60: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0001be70: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n-0001be80: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001be90: 3d22 4d31 3733 382e 372c 2d31 3537 2e36 =\"M1738.7,-157.6\n-0001bea0: 3443 3136 3033 2e39 382c 2d31 3631 2e31 4C1603.98,-161.1\n-0001beb0: 3920 3133 3038 2e37 372c 2d31 3732 2e34 9 1308.77,-172.4\n-0001bec0: 3920 3132 3133 2c2d 3230 342e 3631 2031 9 1213,-204.61 1\n-0001bed0: 3136 332e 3538 2c2d 3232 312e 3138 2031 163.58,-221.18 1\n-0001bee0: 3134 332e 3935 2c2d 3232 342e 3832 2031 143.95,-224.82 1\n-0001bef0: 3131 342c 2d32 3637 2e34 3820 3130 3236 114,-267.48 1026\n-0001bf00: 2e37 2c2d 3339 312e 3834 2031 3035 382e .7,-391.84 1058.\n-0001bf10: 3037 2c2d 3436 302e 3833 2031 3039 332c 07,-460.83 1093,\n-0001bf20: 2d36 3038 2e37 2031 3130 302e 3037 2c2d -608.7 1100.07,-\n-0001bf30: 3633 382e 3635 2031 3039 382e 3833 2c2d 638.65 1098.83,-\n-0001bf40: 3635 312e 3333 2031 3132 322c 2d36 3731 651.33 1122,-671\n-0001bf50: 2e35 3720 3131 3439 2e37 312c 2d36 3935 .57 1149.71,-695\n-0001bf60: 2e37 3820 3131 3839 2e33 2c2d 3730 372e .78 1189.3,-707.\n-0001bf70: 3838 2031 3232 312e 3932 2c2d 3731 332e 88 1221.92,-713.\n-0001bf80: 3934 222f 3e0a 3c70 6f6c 7967 6f6e 2066 94\"/>.<polygon f\n-0001bf90: 696c 6c3d 2262 6c61 636b 2220 7374 726f ill=\"black\" stro\n-0001bfa0: 6b65 3d22 626c 6163 6b22 2070 6f69 6e74 ke=\"black\" point\n-0001bfb0: 733d 2231 3232 312e 3335 2c2d 3731 372e s=\"1221.35,-717.\n-0001bfc0: 3420 3132 3331 2e38 2c2d 3731 352e 3633 4 1231.8,-715.63\n-0001bfd0: 2031 3232 322e 3533 2c2d 3731 302e 3520 1222.53,-710.5 \n-0001bfe0: 3132 3231 2e33 352c 2d37 3137 2e34 222f 1221.35,-717.4\"/\n-0001bff0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-0001c000: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-0001c010: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-0001c020: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001c030: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-0001c040: 7065 7320 2d2d 3e0a 3c67 2069 643d 2265 pes -->.<g id=\"e\n-0001c050: 6467 6531 3839 2220 636c 6173 733d 2265 dge189\" class=\"e\n-0001c060: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-0001c070: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001c080: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n-0001c090: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001c0a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-0001c0b0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes.....\n-0001c3a0: 3c67 2069 643d 2265 6467 6531 3931 2220 .module_src_\n-0001c3d0: 6772 6f6d 6163 735f 696d 6426 2334 353b gromacs_imd-\n-0001c3e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001c3f0: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec.....<\n-0001c590: 6720 6964 3d22 6564 6765 3139 3422 2063 g id=\"edge194\" c\n-0001c5a0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001c5c0: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n-0001c5d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001c5e0: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib...\n-0001c7d0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n-0001ca70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ca80: 696d 6426 2334 353b 2667 743b 6d6f 6475 imd->modu\n-0001ca90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-0001caa0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......module_\n-0001cc40: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n-0001cc50: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001cc60: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-0001cc70: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n-0001cc80: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....m\n-0001ce10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001ce20: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n-0001ce30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ce40: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n-0001ce50: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001ce60: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n-0001ce70: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n-0001ce80: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0001ce90: 4d37 3630 2e32 362c 2d32 3237 2e34 3843 M760.26,-227.48C\n-0001cea0: 3737 372e 3336 2c2d 3233 352e 3732 2038 777.36,-235.72 8\n-0001ceb0: 3032 2e31 362c 2d32 3439 2e36 3220 3831 02.16,-249.62 81\n-0001cec0: 392c 2d32 3637 2e34 3820 3935 392e 3132 9,-267.48 959.12\n-0001ced0: 2c2d 3431 362e 3133 2038 3733 2e36 352c ,-416.13 873.65,\n-0001cee0: 2d35 3530 2e32 3620 3130 3338 2c2d 3637 -550.26 1038,-67\n-0001cef0: 312e 3537 2031 3035 332e 3036 2c2d 3638 1.57 1053.06,-68\n-0001cf00: 322e 3639 2031 3136 302e 3336 2c2d 3730 2.69 1160.36,-70\n-0001cf10: 312e 3220 3132 3236 2e39 332c 2d37 3131 1.2 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3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0001d010: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n-0001d020: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001d030: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n-0001d040: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001d050: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001d060: 6266 6266 6266 2220 643d 224d 3733 342e bfbfbf\" d=\"M734.\n-0001d070: 3338 2c2d 3233 312e 3133 4337 3039 2e35 38,-231.13C709.5\n-0001d080: 332c 2d32 3736 2e36 3520 3631 392e 3735 3,-276.65 619.75\n-0001d090: 2c2d 3434 322e 3233 2035 3532 2c2d 3538 ,-442.23 552,-58\n-0001d0a0: 312e 3833 2033 3835 2e39 332c 2d39 3234 1.83 385.93,-924\n-0001d0b0: 2e30 3220 3433 302e 3037 2c2d 3734 382e .02 430.07,-748.\n-0001d0c0: 3036 2034 3637 2c2d 3739 372e 3331 2036 06 467,-797.31 6\n-0001d0d0: 3131 2e39 332c 2d39 3930 2e36 2031 3433 11.93,-990.6 143\n-0001d0e0: 342e 3831 2c2d 3130 3237 2e30 3420 3136 4.81,-1027.04 16\n-0001d0f0: 3433 2e30 392c 2d31 3033 332e 3222 2f3e 43.09,-1033.2\"/>\n-0001d100: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-0001d110: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n-0001d120: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n-0001d130: 3d22 3136 3433 2e30 312c 2d31 3033 362e =\"1643.01,-1036.\n-0001d140: 3720 3136 3533 2e31 312c 2d31 3033 332e 7 1653.11,-1033.\n-0001d150: 3439 2031 3634 332e 3232 2c2d 3130 3239 49 1643.22,-1029\n-0001d160: 2e37 2031 3634 332e 3031 2c2d 3130 3336 .7 1643.01,-1036\n-0001d170: 2e37 222f 3e0a 3c2f 673e 0a3c 212d 2d20 .7\"/>.</g>.<!-- \n-0001d180: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001d190: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-0001d1a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001d1b0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-0001d1c0: 6174 6f72 202d 2d3e 0a3c 6720 6964 3d22 ator -->.<g id=\"\n-0001d1d0: 6564 6765 3231 3622 2063 6c61 7373 3d22 edge216\" class=\"\n-0001d1e0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0001d1f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d200: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-0001d210: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d220: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-0001d230: 6f72 3c2f 7469 746c 653e 0a3c 7061 7468 or..<\n-0001d2a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001d2b0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001d2c0: 706f 696e 7473 3d22 3135 3536 2e32 2c2d points=\"1556.2,-\n-0001d2d0: 3537 322e 3639 2031 3536 312e 3837 2c2d 572.69 1561.87,-\n-0001d2e0: 3538 312e 3633 2031 3536 332e 3031 2c2d 581.63 1563.01,-\n-0001d2f0: 3537 312e 3120 3135 3536 2e32 2c2d 3537 571.1 1556.2,-57\n-0001d300: 322e 3639 222f 3e0a 3c2f 673e 0a3c 212d 2.69\"/>..\n-0001d350: 0a3c 6720 6964 3d22 6564 6765 3139 3822 ..<\n-0001d370: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001d380: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-0001d390: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001d3a0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-0001d3b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0001d590: 0a3c 6720 6964 3d22 6564 6765 3230 3322 ..<\n-0001d5b0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001d5c0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-0001d5d0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001d5e0: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n-0001d5f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n-0001d7f0: 0a3c 6720 6964 3d22 6564 6765 3230 3122 ..<\n-0001d810: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001d820: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-0001d830: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001d840: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-0001d850: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n-0001da20: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0001da30: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-0001da40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001da50: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-0001da60: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......mod\n-0001dc10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001dc20: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-0001dc30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001dc40: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n-0001dc50: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001dc60: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001dc70: 2332 3832 6663 6322 2064 3d22 4d31 3438 #282fcc\" d=\"M148\n-0001dc80: 342e 3034 2c2d 3239 312e 3333 4331 3530 4.04,-291.33C150\n-0001dc90: 302e 3037 2c2d 3330 302e 3237 2031 3532 0.07,-300.27 152\n-0001dca0: 322e 3237 2c2d 3331 332e 3936 2031 3533 2.27,-313.96 153\n-0001dcb0: 382e 3831 2c2d 3332 342e 3937 222f 3e0a 8.81,-324.97\"/>.\n-0001dcc0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n-0001dcd0: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n-0001dce0: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n-0001dcf0: 2231 3533 372e 312c 2d33 3238 2e30 3420 \"1537.1,-328.04 \n-0001dd00: 3135 3437 2e33 342c 2d33 3330 2e37 3620 1547.34,-330.76 \n-0001dd10: 3135 3431 2e30 332c 2d33 3232 2e32 3520 1541.03,-322.25 \n-0001dd20: 3135 3337 2e31 2c2d 3332 382e 3034 222f 1537.1,-328.04\"/\n-0001dd30: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-0001dd40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001dd50: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-0001dd60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001dd70: 7377 6170 202d 2d3e 0a3c 6720 6964 3d22 swap -->.<g id=\"\n-0001dd80: 6564 6765 3231 3822 2063 6c61 7373 3d22 edge218\" class=\"\n-0001dd90: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0001dda0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ddb0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-0001ddc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001ddd0: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n-0001dde0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001ddf0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001de00: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001de10: 6179 3d22 352c 3222 2064 3d22 4d31 3439 ay=\"5,2\" d=\"M149\n-0001de20: 302e 3838 2c2d 3237 332e 3836 4331 3534 0.88,-273.86C154\n-0001de30: 302e 3235 2c2d 3236 322e 3733 2031 3634 0.25,-262.73 164\n-0001de40: 352e 332c 2d32 3339 2e30 3420 3136 3939 5.3,-239.04 1699\n-0001de50: 2e37 322c 2d32 3236 2e37 3722 2f3e 0a3c .72,-226.77\"/>.<\n-0001de60: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0001de70: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-0001de80: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-0001de90: 3137 3030 2e36 2c2d 3233 302e 3136 2031 1700.6,-230.16 1\n-0001dea0: 3730 392e 3539 2c2d 3232 342e 3535 2031 709.59,-224.55 1\n-0001deb0: 3639 392e 3036 2c2d 3232 332e 3333 2031 699.06,-223.33 1\n-0001dec0: 3730 302e 362c 2d32 3330 2e31 3622 2f3e 700.6,-230.16\"/>\n-0001ded0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-0001df40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001df50: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-0001df60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001df70: 6163 735f 7075 6c6c 696e 673c 2f74 6974 acs_pulling</tit\n-0001df80: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0001df90: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0001dfa0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-0001dfb0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0001dfc0: 224d 3134 3338 2e39 372c 2d32 3732 2e36 \"M1438.97,-272.6\n-0001dfd0: 3943 3134 3031 2e33 372c 2d32 3631 2e38 9C1401.37,-261.8\n-0001dfe0: 3520 3133 3330 2e32 312c 2d32 3431 2e33 5 1330.21,-241.3\n-0001dff0: 3220 3132 3837 2e36 352c 2d32 3239 2e30 2 1287.65,-229.0\n-0001e000: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.<polygon fi\n-0001e010: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n-0001e020: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n-0001e030: 696e 7473 3d22 3132 3838 2e35 382c 2d32 ints=\"1288.58,-2\n-0001e040: 3235 2e36 3720 3132 3738 2c2d 3232 362e 25.67 1278,-226.\n-0001e050: 3236 2031 3238 362e 3634 2c2d 3233 322e 26 1286.64,-232.\n-0001e060: 3339 2031 3238 382e 3538 2c2d 3232 352e 39 1288.58,-225.\n-0001e070: 3637 222f 3e0a 3c2f 673e 0a3c 212d 2d20 67\"/>.</g>.<!-- \n-0001e080: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e090: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-0001e0a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001e0b0: 6163 735f 7261 6e64 6f6d 202d 2d3e 0a3c acs_random -->.<\n-0001e0c0: 6720 6964 3d22 6564 6765 3230 3722 2063 g id=\"edge207\" c\n-0001e0d0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-0001e0e0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-0001e0f0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0001e100: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001e110: 6772 6f6d 6163 735f 7261 6e64 6f6d 3c2f gromacs_random</\n-0001e120: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0001e130: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0001e140: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n-0001e150: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001e160: 3d22 4d31 3433 322e 3839 2c2d 3237 392e =\"M1432.89,-279.\n-0001e170: 3634 4331 3235 392e 3532 2c2d 3237 372e 64C1259.52,-277.\n-0001e180: 3934 2034 3136 2e34 352c 2d32 3637 2e38 94 416.45,-267.8\n-0001e190: 3820 3330 372c 2d32 3331 2e34 3820 3237 8 307,-231.48 27\n-0001e1a0: 312e 3532 2c2d 3231 392e 3638 2032 3337 1.52,-219.68 237\n-0001e1b0: 2e30 312c 2d31 3932 2e37 3820 3231 362e .01,-192.78 216.\n-0001e1c0: 3338 2c2d 3137 342e 3534 222f 3e0a 3c70 38,-174.54\"/>.<p\n-0001e1d0: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n-0001e1e0: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n-0001e1f0: 6b22 2070 6f69 6e74 733d 2232 3138 2e36 k\" points=\"218.6\n-0001e200: 392c 2d31 3731 2e39 3120 3230 382e 3933 9,-171.91 208.93\n-0001e210: 2c2d 3136 372e 3739 2032 3133 2e39 392c ,-167.79 213.99,\n-0001e220: 2d31 3737 2e31 2032 3138 2e36 392c 2d31 -177.1 218.69,-1\n-0001e230: 3731 2e39 3122 2f3e 0a3c 2f67 3e0a 3c21 71.91\"/>.</g>.<!\n-0001e240: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-0001e250: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-0001e260: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001e270: 726f 6d61 6373 5f6e 626e 786d 202d 2d3e romacs_nbnxm -->\n-0001e280: 0a3c 6720 6964 3d22 6564 6765 3230 3622 .<g id=\"edge206\"\n-0001e290: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0001e2a0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001e2b0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-0001e2c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001e2d0: 635f 6772 6f6d 6163 735f 6e62 6e78 6d3c c_gromacs_nbnxm<\n-0001e2e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001e2f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001e300: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0001e310: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-0001e320: 2220 643d 224d 3134 3934 2e30 392c 2d32 \" d=\"M1494.09,-2\n-0001e330: 3834 2e37 3643 3135 3839 2e30 382c 2d32 84.76C1589.08,-2\n-0001e340: 3934 2e32 2031 3839 302e 3631 2c2d 3332 94.2 1890.61,-32\n-0001e350: 372e 3638 2032 3133 322c 2d33 3933 2e32 7.68 2132,-393.2\n-0001e360: 3220 3231 3932 2e38 322c 2d34 3039 2e37 2 2192.82,-409.7\n-0001e370: 3320 3232 3630 2e39 312c 2d34 3338 2e30 3 2260.91,-438.0\n-0001e380: 3820 3232 3939 2c2d 3435 342e 3839 222f 8 2299,-454.89\"/\n-0001e390: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-0001e3a0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-0001e3b0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n-0001e3c0: 733d 2232 3239 372e 3931 2c2d 3435 382e s=\"2297.91,-458.\n-0001e3d0: 3233 2032 3330 382e 3436 2c2d 3435 392e 23 2308.46,-459.\n-0001e3e0: 3120 3233 3030 2e37 352c 2d34 3531 2e38 1 2300.75,-451.8\n-0001e3f0: 3420 3232 3937 2e39 312c 2d34 3538 2e32 4 2297.91,-458.2\n-0001e400: 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 3\"/>.</g>.<!-- m\n-0001e410: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001e420: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-0001e430: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e440: 6373 5f72 6573 7472 6169 6e74 202d 2d3e cs_restraint -->\n-0001e450: 0a3c 6720 6964 3d22 6564 6765 3231 3922 .<g id=\"edge219\"\n-0001e460: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0001e470: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001e480: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-0001e490: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001e4a0: 635f 6772 6f6d 6163 735f 7265 7374 7261 c_gromacs_restra\n-0001e4b0: 696e 743c 2f74 6974 6c65 3e0a 3c70 6174 int.....<\n+00010760: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00010770: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00010780: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00010790: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000107a0: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->..m\n+000107d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000107e0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+000107f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00010800: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00010810: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......m\n+00010980: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010990: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+000109a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000109b0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+000109c0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......mod\n+00010ba0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010bb0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+00010bc0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00010bd0: 635f 6772 6f6d 6163 735f 6d64 7370 616e c_gromacs_mdspan\n+00010be0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+00010d50: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00010d60: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00010d70: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+00010d80: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00010d90: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00010da0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+00010f10: 3c67 2069 643d 2265 6467 6539 3422 2063 .module_src_g\n+00010f40: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00010f50: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00010f60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010f70: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility.\n+00011030: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n+00011120: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+00011130: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+00011140: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00011150: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n+00011160: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00011170: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00011180: 2223 6266 6266 6266 2220 643d 224d 3736 \"#bfbfbf\" d=\"M76\n+00011190: 372e 3135 2c2d 3333 302e 3738 4338 3039 7.15,-330.78C809\n+000111a0: 2e32 352c 2d32 3938 2e34 3720 3932 332e .25,-298.47 923.\n+000111b0: 342c 2d32 3131 2e36 3620 3934 332e 3536 4,-211.66 943.56\n+000111c0: 2c2d 3230 342e 3631 2031 3033 322e 3631 ,-204.61 1032.61\n+000111d0: 2c2d 3137 332e 3434 2031 3730 332e 3138 ,-173.44 1703.18\n+000111e0: 2c2d 3135 392e 3839 2031 3837 382e 3634 ,-159.89 1878.64\n+000111f0: 2c2d 3135 362e 3835 222f 3e0a 3c70 6f6c ,-156.85\"/>.<pol\n+00011200: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+00011210: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+00011220: 6662 6622 2070 6f69 6e74 733d 2231 3837 fbf\" points=\"187\n+00011230: 382e 3833 2c2d 3136 302e 3335 2031 3838 8.83,-160.35 188\n+00011240: 382e 3737 2c2d 3135 362e 3638 2031 3837 8.77,-156.68 187\n+00011250: 382e 3731 2c2d 3135 332e 3335 2031 3837 8.71,-153.35 187\n+00011260: 382e 3833 2c2d 3136 302e 3335 222f 3e0a 8.83,-160.35\"/>.\n+00011270: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00011280: 5f73 7263 5f67 726f 6d61 6373 5f61 6e61 _src_gromacs_ana\n+00011290: 6c79 7369 7364 6174 6120 2d2d 3e0a 3c67 lysisdata -->.<g\n+000112a0: 2069 643d 226e 6f64 6531 3922 2063 6c61 id=\"node19\" cla\n+000112b0: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.<titl\n+000112c0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+000112d0: 6d61 6373 5f61 6e61 6c79 7369 7364 6174 macs_analysisdat\n+000112e0: 613c 2f74 6974 6c65 3e0a 3c67 2069 643d a...<\n+000113b0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+000113c0: 3d22 6d69 6464 6c65 2220 783d 2239 3733 =\"middle\" x=\"973\n+000113d0: 2e35 3622 2079 3d22 2d37 3831 2e33 3822 .56\" y=\"-781.38\"\n+000113e0: 2066 6f6e 742d 6661 6d69 6c79 3d22 4672 font-family=\"Fr\n+000113f0: 6565 5361 6e73 2220 666f 6e74 2d73 697a eeSans\" font-siz\n+00011400: 653d 2231 302e 3030 223e 616e 616c 7973 e=\"10.00\">analys\n+00011410: 6973 6461 7461 3c2f 7465 7874 3e0a 3c2f isdata......mod\n+000114a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000114b0: 616e 616c 7973 6973 6461 7461 2623 3435 analysisdata-\n+000114c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000114d0: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n+000114e0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000114f0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00011500: 2223 6266 6266 6266 2220 643d 224d 3937 \"#bfbfbf\" d=\"M97\n+00011510: 332e 3135 2c2d 3737 302e 3236 4339 3732 3.15,-770.26C972\n+00011520: 2e39 2c2d 3736 322e 3932 2039 3732 2e35 .9,-762.92 972.5\n+00011530: 392c 2d37 3533 2e34 3320 3937 322e 3331 9,-753.43 972.31\n+00011540: 2c2d 3734 342e 3832 222f 3e0a 3c70 6f6c ,-744.82\"/>.<pol\n+00011550: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+00011560: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+00011570: 6662 6622 2070 6f69 6e74 733d 2239 3735 fbf\" points=\"975\n+00011580: 2e38 2c2d 3734 342e 3438 2039 3731 2e39 .8,-744.48 971.9\n+00011590: 372c 2d37 3334 2e36 2039 3638 2e38 2c2d 7,-734.6 968.8,-\n+000115a0: 3734 342e 3731 2039 3735 2e38 2c2d 3734 744.71 975.8,-74\n+000115b0: 342e 3438 222f 3e0a 3c2f 673e 0a3c 212d 4.48\"/>.</g>.<!-\n+000115c0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+000115d0: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+000115e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000115f0: 6f6d 6163 735f 696d 6420 2d2d 3e0a 3c67 omacs_imd -->.<g\n+00011600: 2069 643d 2265 6467 6531 3139 2220 636c id=\"edge119\" cl\n+00011610: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00011620: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00011630: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+00011640: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00011650: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd</titl\n+00011660: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011670: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00011680: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00011690: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+000116a0: 4d31 3535 372e 3031 2c2d 3534 342e 3539 M1557.01,-544.59\n+000116b0: 4331 3530 392e 3136 2c2d 3538 342e 3132 C1509.16,-584.12\n+000116c0: 2031 3334 372e 3934 2c2d 3731 372e 3320 1347.94,-717.3 \n+000116d0: 3132 3839 2e37 342c 2d37 3635 2e33 3822 1289.74,-765.38\"\n+000116e0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+000116f0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00011700: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+00011710: 7473 3d22 3132 3837 2e34 312c 2d37 3632 ts=\"1287.41,-762\n+00011720: 2e37 3720 3132 3831 2e39 332c 2d37 3731 .77 1281.93,-771\n+00011730: 2e38 3320 3132 3931 2e38 362c 2d37 3638 .83 1291.86,-768\n+00011740: 2e31 3620 3132 3837 2e34 312c 2d37 3632 .16 1287.41,-762\n+00011750: 2e37 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d .77\"/>.</g>.<!--\n+00011760: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00011770: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+00011780: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00011790: 6d61 6373 5f66 696c 6569 6f20 2d2d 3e0a macs_fileio -->.\n+000117a0: 3c67 2069 643d 2265 6467 6531 3131 2220 <g id=\"edge111\" \n+000117b0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+000117c0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+000117d0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+000117e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000117f0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+00011800: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00011810: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00011820: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00011830: 3534 362e 3537 2c2d 3534 312e 3243 3135 546.57,-541.2C15\n+00011840: 3034 2e31 2c2d 3535 342e 3939 2031 3431 04.1,-554.99 141\n+00011850: 322e 3833 2c2d 3538 342e 3531 2031 3333 2.83,-584.51 133\n+00011860: 352e 3536 2c2d 3630 382e 3720 3132 3133 5.56,-608.7 1213\n+00011870: 2e31 2c2d 3634 372e 3034 2031 3036 362e .1,-647.04 1066.\n+00011880: 3938 2c2d 3639 312e 3236 2031 3030 332e 98,-691.26 1003.\n+00011890: 3536 2c2d 3731 302e 3338 222f 3e0a 3c70 56,-710.38\"/>.<p\n+000118a0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+000118b0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+000118c0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+000118d0: 3030 322e 3332 2c2d 3730 372e 3120 3939 002.32,-707.1 99\n+000118e0: 332e 3735 2c2d 3731 332e 3333 2031 3030 3.75,-713.33 100\n+000118f0: 342e 3334 2c2d 3731 332e 3820 3130 3032 4.34,-713.8 1002\n+00011900: 2e33 322c 2d37 3037 2e31 222f 3e0a 3c2f .32,-707.1\"/>.</\n+00011910: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00011920: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00011930: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00011940: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n+00011950: 6173 7369 676e 6d65 6e74 202d 2d3e 0a3c assignment -->.<\n+00011960: 6720 6964 3d22 6564 6765 3131 3722 2063 g id=\"edge117\" c\n+00011970: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00011980: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00011990: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+000119a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000119b0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+000119c0: 676e 6d65 6e74 3c2f 7469 746c 653e 0a3c gnment.<\n+000119d0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000119e0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+000119f0: 224d 3135 3939 2e31 342c 2d35 3236 2e39 \"M1599.14,-526.9\n+00011a00: 3743 3136 3234 2e34 2c2d 3532 312e 3420 7C1624.4,-521.4 \n+00011a10: 3136 3539 2e39 2c2d 3530 392e 3137 2031 1659.9,-509.17 1\n+00011a20: 3637 372e 3536 2c2d 3438 322e 3936 2031 677.56,-482.96 1\n+00011a30: 3638 372e 3839 2c2d 3436 372e 3632 2031 687.89,-467.62 1\n+00011a40: 3638 372e 3733 2c2d 3434 362e 3236 2031 687.73,-446.26 1\n+00011a50: 3638 352e 3531 2c2d 3433 302e 3222 2f3e 685.51,-430.2\"/>\n+00011a60: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n+00011b40: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00011b50: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00011b60: 5f73 7263 5f67 726f 6d61 6373 5f73 7761 _src_gromacs_swa\n+00011b70: 703c 2f74 6974 6c65 3e0a 3c70 6174 6820 p......module_src_gr\n+00011d20: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+00011d30: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00011d40: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00011d50: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces......mod\n+00011f80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00011f90: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00011fa0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011fb0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n+00011fc0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00011fd0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00011fe0: 6662 6622 2064 3d22 4d31 3630 312e 3832 fbf\" d=\"M1601.82\n+00011ff0: 2c2d 3533 302e 3735 4331 3731 382e 3938 ,-530.75C1718.98\n+00012000: 2c2d 3532 382e 3037 2032 3132 372e 3636 ,-528.07 2127.66\n+00012010: 2c2d 3531 362e 3339 2032 3137 342e 3536 ,-516.39 2174.56\n+00012020: 2c2d 3438 322e 3936 2032 3235 342e 3234 ,-482.96 2254.24\n+00012030: 2c2d 3432 362e 3137 2032 3236 342e 322c ,-426.17 2264.2,\n+00012040: 2d32 3934 2e35 3420 3232 3634 2e38 372c -294.54 2264.87,\n+00012050: 2d32 3431 2e36 3522 2f3e 0a3c 706f 6c79 -241.65\"/>.<poly\n+00012060: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00012070: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00012080: 6266 2220 706f 696e 7473 3d22 3232 3638 bf\" points=\"2268\n+00012090: 2e33 372c 2d32 3431 2e36 3220 3232 3634 .37,-241.62 2264\n+000120a0: 2e38 392c 2d32 3331 2e36 3120 3232 3631 .89,-231.61 2261\n+000120b0: 2e33 372c 2d32 3431 2e36 2032 3236 382e .37,-241.6 2268.\n+000120c0: 3337 2c2d 3234 312e 3632 222f 3e0a 3c2f 37,-241.62\"/>.</\n+000120d0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000120e0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+000120f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00012100: 7372 635f 6772 6f6d 6163 735f 7261 6e64 src_gromacs_rand\n+00012110: 6f6d 202d 2d3e 0a3c 6720 6964 3d22 6564 om -->.<g id=\"ed\n+00012120: 6765 3132 3622 2063 6c61 7373 3d22 6564 ge126\" class=\"ed\n+00012130: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00012140: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00012150: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00012160: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00012170: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n+00012180: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00012190: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+000121a0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+000121b0: 3d22 352c 3222 2064 3d22 4d31 3534 322e =\"5,2\" d=\"M1542.\n+000121c0: 3539 2c2d 3532 362e 3436 4331 3531 342e 59,-526.46C1514.\n+000121d0: 3634 2c2d 3532 302e 3332 2031 3437 312e 64,-520.32 1471.\n+000121e0: 3733 2c2d 3530 372e 3532 2031 3434 322e 73,-507.52 1442.\n+000121f0: 3536 2c2d 3438 322e 3936 2031 3338 322e 56,-482.96 1382.\n+00012200: 3333 2c2d 3433 322e 3234 2031 3431 322e 33,-432.24 1412.\n+00012210: 3734 2c2d 3338 312e 3134 2031 3335 322e 74,-381.14 1352.\n+00012220: 3536 2c2d 3333 302e 3335 2031 3239 322e 56,-330.35 1292.\n+00012230: 3539 2c2d 3237 392e 3733 2031 3236 342e 59,-279.73 1264.\n+00012240: 3231 2c2d 3238 342e 3331 2031 3138 372e 21,-284.31 1187.\n+00012250: 3536 2c2d 3236 372e 3438 2039 3538 2e32 56,-267.48 958.2\n+00012260: 352c 2d32 3137 2e31 3320 3839 332e 3937 5,-217.13 893.97\n+00012270: 2c2d 3235 362e 3639 2036 3630 2e35 362c ,-256.69 660.56,\n+00012280: 2d32 3331 2e34 3820 3634 362e 3534 2c2d -231.48 646.54,-\n+00012290: 3232 392e 3937 2036 3331 2e32 382c 2d32 229.97 631.28,-2\n+000122a0: 3237 2e38 3520 3631 372e 3635 2c2d 3232 27.85 617.65,-22\n+000122b0: 352e 3739 222f 3e0a 3c70 6f6c 7967 6f6e 5.79\"/>.\n+00012320: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+00012390: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000123a0: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+000123b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000123c0: 6163 735f 6f70 7469 6f6e 733c 2f74 6974 acs_options</tit\n+000123d0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000123e0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+000123f0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00012400: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00012410: 224d 3135 3533 2e35 362c 2d35 3230 2e39 \"M1553.56,-520.9\n+00012420: 3643 3135 3430 2e39 312c 2d35 3132 2e33 6C1540.91,-512.3\n+00012430: 3220 3135 3234 2e32 322c 2d34 3938 2e39 2 1524.22,-498.9\n+00012440: 2031 3531 342e 3536 2c2d 3438 322e 3936 1514.56,-482.96\n+00012450: 2031 3436 332e 3534 2c2d 3339 382e 3831 1463.54,-398.81\n+00012460: 2031 3533 302e 3238 2c2d 3333 392e 3833 1530.28,-339.83\n+00012470: 2031 3436 332e 3536 2c2d 3236 372e 3438 1463.56,-267.48\n+00012480: 2031 3430 322e 3132 2c2d 3230 302e 3835 1402.12,-200.85\n+00012490: 2031 3335 382e 3132 2c2d 3232 332e 3932 1358.12,-223.92\n+000124a0: 2031 3236 392e 3536 2c2d 3230 342e 3631 1269.56,-204.61\n+000124b0: 2031 3230 322e 3032 2c2d 3138 392e 3838 1202.02,-189.88\n+000124c0: 2031 3031 342c 2d32 3132 2e34 3620 3936 1014,-212.46 96\n+000124d0: 302e 3536 2c2d 3136 382e 3631 2039 3238 0.56,-168.61 928\n+000124e0: 2e31 362c 2d31 3432 2e30 3220 3935 352e .16,-142.02 955.\n+000124f0: 3434 2c2d 3131 332e 3332 2039 3331 2e35 44,-113.32 931.5\n+00012500: 362c 2d37 382e 3837 2039 3232 2e36 332c 6,-78.87 922.63,\n+00012510: 2d36 352e 3939 2039 3039 2e32 392c 2d35 -65.99 909.29,-5\n+00012520: 342e 3835 2038 3937 2e33 362c 2d34 362e 4.85 897.36,-46.\n+00012530: 3531 222f 3e0a 3c70 6f6c 7967 6f6e 2066 51\"/>.<polygon f\n+00012540: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+00012550: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+00012560: 6f69 6e74 733d 2238 3939 2e32 362c 2d34 oints=\"899.26,-4\n+00012570: 332e 3537 2038 3839 2c2d 3430 2e39 3520 3.57 889,-40.95 \n+00012580: 3839 352e 3339 2c2d 3439 2e34 2038 3939 895.39,-49.4 899\n+00012590: 2e32 362c 2d34 332e 3537 222f 3e0a 3c2f .26,-43.57\"/>.</\n+000125a0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000125b0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+000125c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000125d0: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+000125e0: 6420 2d2d 3e0a 3c67 2069 643d 2265 6467 d -->.<g id=\"edg\n+000125f0: 6531 3130 2220 636c 6173 733d 2265 6467 e110\" class=\"edg\n+00012600: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00012610: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00012620: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00012630: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+00012640: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald......modul\n+000127c0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000127d0: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+000127e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+000127f0: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec......m\n+00012980: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012990: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000129a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000129b0: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+000129c0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_gr\n+00012ba0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+00012bb0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00012bc0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00012bd0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n+00012de0: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00012df0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00012e00: 6f6d 6163 735f 636f 6d70 6174 3c2f 7469 omacs_compat....<\n+00012f70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00012f80: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n+00012f90: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->..module_\n+00012fc0: 7372 635f 6772 6f6d 6163 735f 7265 7374 src_gromacs_rest\n+00012fd0: 7261 696e 743c 2f74 6974 6c65 3e0a 3c67 raint.<\n+00012ff0: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n+00013000: 6f75 705f 5f6d 6f64 756c 655f 5f72 6573 oup__module__res\n+00013010: 7472 6169 6e74 2e78 6874 6d6c 2220 7461 traint.xhtml\" ta\n+00013020: 7267 6574 3d22 5f74 6f70 2220 786c 696e rget=\"_top\" xlin\n+00013030: 6b3a 7469 746c 653d 2272 6573 7472 6169 k:title=\"restrai\n+00013040: 6e74 223e 0a3c 656c 6c69 7073 6520 6669 nt\">..restraint\n+00013100: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 ......module_src_gr\n+00013190: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+000131a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000131b0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n+000131c0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modul\n+00013330: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00013340: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00013350: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00013360: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib......module\n+000134f0: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n+00013500: 6c69 6e67 3c2f 7469 746c 653e 0a3c 656c ling..pulling\n+000135d0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+00013640: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00013650: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+00013660: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00013670: 6163 735f 7075 6c6c 696e 673c 2f74 6974 acs_pulling</tit\n+00013680: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 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e_src_gromacs_nb\n+00014480: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm...\n+000145b0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n+00014620: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014630: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00014640: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014650: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+00014660: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gr\n+00014880: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+00014890: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000148a0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+000148b0: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh..<\n+00014970: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00014980: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00014990: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+000149a0: 3439 332e 3734 2c2d 3635 332e 3437 2034 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6266 6266 ygon fill=\"#bfbf\n+00015380: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+00015390: 6662 6622 2070 6f69 6e74 733d 2231 3437 fbf\" points=\"147\n+000153a0: 392e 3231 2c2d 3937 362e 3420 3134 3638 9.21,-976.4 1468\n+000153b0: 2e38 332c 2d39 3738 2e35 3120 3134 3738 .83,-978.51 1478\n+000153c0: 2e32 362c 2d39 3833 2e33 3320 3134 3739 .26,-983.33 1479\n+000153d0: 2e32 312c 2d39 3736 2e34 222f 3e0a 3c2f .21,-976.4\"/>.</\n+000153e0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000153f0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+00015400: 7469 6c73 2623 3435 3b26 6774 3b6d 6f64 tils->mod\n+00015410: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015420: 6e62 6e78 6d20 2d2d 3e0a 3c67 2069 643d nbnxm -->.<g id=\n+00015430: 2265 6467 6531 3239 2220 636c 6173 733d \"edge129\" class=\n+00015440: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00015450: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015460: 735f 6770 755f 7574 696c 7326 2334 353b s_gpu_utils-\n+00015470: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015480: 726f 6d61 6373 5f6e 626e 786d 3c2f 7469 romacs_nbnxm</ti\n+00015490: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000154a0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+000154b0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+000154c0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+000154d0: 3d22 4d31 3932 322e 3633 2c2d 3130 3234 =\"M1922.63,-1024\n+000154e0: 2e37 3743 3139 3432 2e32 382c 2d31 3031 .77C1942.28,-101\n+000154f0: 372e 3138 2031 3936 382e 3833 2c2d 3130 7.18 1968.83,-10\n+00015500: 3034 2e36 3820 3139 3836 2e35 362c 2d39 04.68 1986.56,-9\n+00015510: 3835 2e39 3220 3230 3337 2e32 2c2d 3933 85.92 2037.2,-93\n+00015520: 322e 3334 2032 3030 352e 3738 2c2d 3839 2.34 2005.78,-89\n+00015530: 312e 3120 3230 3531 2e35 362c 2d38 3333 1.1 2051.56,-833\n+00015540: 2e33 3120 3230 3638 2e33 342c 2d38 3132 .31 2068.34,-812\n+00015550: 2e31 3320 3230 3833 2e37 352c 2d38 3138 .13 2083.75,-818\n+00015560: 2e34 3720 3231 3030 2e35 362c 2d37 3937 .47 2100.56,-797\n+00015570: 2e33 3120 3231 3139 2e34 382c 2d37 3733 .31 2119.48,-773\n+00015580: 2e35 2032 3131 382e 3838 2c2d 3736 332e .5 2118.88,-763.\n+00015590: 3539 2032 3132 372e 3536 2c2d 3733 342e 59 2127.56,-734.\n+000155a0: 3434 2032 3136 332e 3139 2c2d 3631 342e 44 2163.19,-614.\n+000155b0: 3738 2032 3233 382e 3231 2c2d 3535 372e 78 2238.21,-557.\n+000155c0: 3633 2032 3136 352e 3536 2c2d 3435 362e 63 2165.56,-456.\n+000155d0: 3039 2032 3134 342e 3733 2c2d 3432 362e 09 2144.73,-426.\n+000155e0: 3937 2032 3130 352e 3332 2c2d 3431 352e 97 2105.32,-415.\n+000155f0: 3136 2032 3037 342e 3639 2c2d 3431 302e 16 2074.69,-410.\n+00015600: 3436 222f 3e0a 3c70 6f6c 7967 6f6e 2066 46\"/>.<polygon f\n+00015610: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+00015620: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+00015630: 6f69 6e74 733d 2232 3037 352e 3036 2c2d oints=\"2075.06,-\n+00015640: 3430 362e 3938 2032 3036 342e 3638 2c2d 406.98 2064.68,-\n+00015650: 3430 392e 3133 2032 3037 342e 3133 2c2d 409.13 2074.13,-\n+00015660: 3431 332e 3932 2032 3037 352e 3036 2c2d 413.92 2075.06,-\n+00015670: 3430 362e 3938 222f 3e0a 3c2f 673e 0a3c 406.98\"/>.</g>.<\n+00015680: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00015690: 726f 6d61 6373 5f75 7469 6c69 7479 2623 romacs_utility&#\n+000156a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000156b0: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+000156c0: 696c 7320 2d2d 3e0a 3c67 2069 643d 2265 ils -->.<g id=\"e\n+000156d0: 6467 6531 3332 2220 636c 6173 733d 2265 dge132\" class=\"e\n+000156e0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000156f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015700: 7574 696c 6974 7926 2334 353b 2667 743b utility->\n+00015710: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015720: 6373 5f67 7075 5f75 7469 6c73 3c2f 7469 cs_gpu_utils</ti\n+00015730: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00015740: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00015750: 6266 6266 6266 2220 643d 224d 3230 3435 bfbfbf\" d=\"M2045\n+00015760: 2e31 372c 2d31 3039 302e 3438 4332 3031 .17,-1090.48C201\n+00015770: 352e 3232 2c2d 3130 3830 2e37 3320 3139 5.22,-1080.73 19\n+00015780: 3633 2e35 372c 2d31 3036 322e 3520 3139 63.57,-1062.5 19\n+00015790: 3239 2e39 2c2d 3130 3439 2e39 3122 2f3e 29.9,-1049.91\"/>\n+000157a0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+000157b0: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+000157c0: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+000157d0: 3d22 3139 3331 2e30 392c 2d31 3034 362e =\"1931.09,-1046.\n+000157e0: 3631 2031 3932 302e 352c 2d31 3034 362e 61 1920.5,-1046.\n+000157f0: 3336 2031 3932 382e 3632 2c2d 3130 3533 36 1928.62,-1053\n+00015800: 2e31 3620 3139 3331 2e30 392c 2d31 3034 .16 1931.09,-104\n+00015810: 362e 3631 222f 3e0a 3c2f 673e 0a3c 212d 6.61\"/>.</g>.<!-\n+00015820: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00015830: 6d61 6373 5f75 7469 6c69 7479 2623 3435 macs_utility-\n+00015840: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00015850: 6772 6f6d 6163 735f 636f 6d70 6174 202d gromacs_compat -\n+00015860: 2d3e 0a3c 6720 6964 3d22 6564 6765 3133 ->.<g id=\"edge13\n+00015870: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n+00015880: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00015890: 7263 5f67 726f 6d61 6373 5f75 7469 6c69 rc_gromacs_utili\n+000158a0: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n+000158b0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+000158c0: 6d70 6174 3c2f 7469 746c 653e 0a3c 7061 mpat......m\n+00015b40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015b50: 735f 7265 7374 7261 696e 7426 2334 353b s_restraint-\n+00015b60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015b70: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n+00015b80: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00015b90: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00015ba0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00015bb0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00015bc0: 643d 224d 3231 3237 2e33 392c 2d34 3833 d=\"M2127.39,-483\n+00015bd0: 2e31 3843 3231 3233 2e32 382c 2d35 3232 .18C2123.28,-522\n+00015be0: 2e37 3320 3231 3036 2e39 392c 2d36 3436 .73 2106.99,-646\n+00015bf0: 2e35 3620 3230 3537 2e35 362c 2d37 3334 .56 2057.56,-734\n+00015c00: 2e34 3420 3230 3532 2e38 332c 2d37 3432 .44 2052.83,-742\n+00015c10: 2e38 3620 3230 3036 2e32 322c 2d37 3933 .86 2006.22,-793\n+00015c20: 2e30 3320 3139 3937 2e35 362c 2d37 3937 .03 1997.56,-797\n+00015c30: 2e33 3120 3139 3238 2e36 322c 2d38 3331 .31 1928.62,-831\n+00015c40: 2e33 3620 3136 3939 2e36 392c 2d38 3431 .36 1699.69,-841\n+00015c50: 2e37 3420 3136 3030 2e37 362c 2d38 3434 .74 1600.76,-844\n+00015c60: 2e36 3722 2f3e 0a3c 706f 6c79 676f 6e20 .67\"/>.<polygon \n+00015c70: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00015c80: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00015c90: 706f 696e 7473 3d22 3136 3030 2e33 382c points=\"1600.38,\n+00015ca0: 2d38 3431 2e31 3820 3135 3930 2e34 382c -841.18 1590.48,\n+00015cb0: 2d38 3434 2e39 3620 3136 3030 2e35 372c -844.96 1600.57,\n+00015cc0: 2d38 3438 2e31 3820 3136 3030 2e33 382c -848.18 1600.38,\n+00015cd0: 2d38 3431 2e31 3822 2f3e 0a3c 2f67 3e0a -841.18\"/>.</g>.\n+00015ce0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00015cf0: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n+00015d00: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n+00015d10: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+00015d20: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n+00015d30: 6564 6765 3133 3622 2063 6c61 7373 3d22 edge136\" class=\"\n+00015d40: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00015d50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00015d60: 5f72 6573 7472 6169 6e74 2623 3435 3b26 _restraint-&\n+00015d70: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00015d80: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n+00015d90: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00015da0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00015db0: 2362 6662 6662 6622 2064 3d22 4d32 3133 #bfbfbf\" d=\"M213\n+00015dc0: 312e 3334 2c2d 3438 322e 3933 4332 3134 1.34,-482.93C214\n+00015dd0: 312e 3031 2c2d 3532 392e 3333 2032 3136 1.01,-529.33 216\n+00015de0: 382e 3739 2c2d 3639 352e 3138 2032 3039 8.79,-695.18 209\n+00015df0: 372e 3536 2c2d 3739 372e 3331 2032 3037 7.56,-797.31 207\n+00015e00: 372e 3039 2c2d 3832 362e 3636 2032 3035 7.09,-826.66 205\n+00015e10: 362e 3331 2c2d 3831 352e 3032 2032 3032 6.31,-815.02 202\n+00015e20: 352e 3536 2c2d 3833 332e 3331 2031 3938 5.56,-833.31 198\n+00015e30: 332e 3633 2c2d 3835 382e 3236 2031 3937 3.63,-858.26 197\n+00015e40: 302e 3538 2c2d 3836 322e 3220 3139 3335 0.58,-862.2 1935\n+00015e50: 2e35 362c 2d38 3936 2e31 3820 3139 3234 .56,-896.18 1924\n+00015e60: 2e38 382c 2d39 3036 2e35 3520 3139 3238 .88,-906.55 1928\n+00015e70: 2e35 312c 2d39 3135 2e37 3120 3139 3135 .51,-915.71 1915\n+00015e80: 2e35 362c 2d39 3233 2e30 3520 3138 3432 .56,-923.05 1842\n+00015e90: 2e35 312c 2d39 3634 2e34 3520 3135 3839 .51,-964.45 1589\n+00015ea0: 2e38 322c 2d39 3730 2e37 3220 3134 3832 .82,-970.72 1482\n+00015eb0: 2e39 322c 2d39 3731 2e34 3922 2f3e 0a3c .92,-971.49\"/>.<\n+00015ec0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00015ed0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00015ee0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00015ef0: 3134 3832 2e37 322c 2d39 3637 2e39 3920 1482.72,-967.99 \n+00015f00: 3134 3732 2e37 342c 2d39 3731 2e35 3520 1472.74,-971.55 \n+00015f10: 3134 3832 2e37 362c 2d39 3734 2e39 3920 1482.76,-974.99 \n+00015f20: 3134 3832 2e37 322c 2d39 3637 2e39 3922 1482.72,-967.99\"\n+00015f30: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+00015f40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015f50: 7265 7374 7261 696e 7426 2334 353b 2667 restraint-&g\n+00015f60: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00015f70: 6d61 6373 5f67 6d78 6c69 6220 2d2d 3e0a macs_gmxlib -->.\n+00015f80: 3c67 2069 643d 2265 6467 6531 3335 2220 <g id=\"edge135\" \n+00015f90: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00015fa0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00015fb0: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n+00015fc0: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n+00015fd0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00015fe0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....\n+00016170: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00016180: 7263 5f67 726f 6d61 6373 5f63 6f6f 7264 rc_gromacs_coord\n+00016190: 696e 6174 6569 6f3c 2f74 6974 6c65 3e0a inateio.\n+000161a0: 3c67 2069 643d 2261 5f6e 6f64 6532 3522 ..\n+000162c0: 636f 6f72 6469 6e61 7465 696f 3c2f 7465 coordinateio.....<\n+00016330: 6720 6964 3d22 6564 6765 3133 3722 2063 g id=\"edge137\" c\n+00016340: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00016360: 726f 6d61 6373 5f63 6f6f 7264 696e 6174 romacs_coordinat\n+00016370: 6569 6f26 2334 353b 2667 743b 6d6f 6475 eio->modu\n+00016380: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n+00016390: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n+000163a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000163b0: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+000163c0: 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6669 6c6c />.....module_src_gr\n+00016590: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+000165a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000165b0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+000165c0: 6365 7373 3c2f 7469 746c 653e 0a3c 7061 cess......\n+00016720: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016730: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n+00016740: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00016750: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+00016760: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00016770: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00016780: 6266 6266 2220 643d 224d 3134 3436 2e37 bfbf\" d=\"M1446.7\n+00016790: 332c 2d31 3135 382e 3643 3133 3039 2e34 3,-1158.6C1309.4\n+000167a0: 312c 2d31 3135 302e 3639 2036 3839 2e36 1,-1150.69 689.6\n+000167b0: 332c 2d31 3131 312e 3635 2036 3334 2e35 3,-1111.65 634.5\n+000167c0: 362c 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29 998.97,-736.1\n+000168b0: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.<polygon fi\n+000168c0: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+000168d0: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n+000168e0: 696e 7473 3d22 3130 3030 2e34 312c 2d37 ints=\"1000.41,-7\n+000168f0: 3332 2e39 3220 3939 302e 3033 2c2d 3733 32.92 990.03,-73\n+00016900: 302e 3831 2039 3936 2e38 332c 2d37 3338 0.81 996.83,-738\n+00016910: 2e39 3320 3130 3030 2e34 312c 2d37 3332 .93 1000.41,-732\n+00016920: 2e39 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .92\"/>.</g>.<!--\n+00016930: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00016940: 6163 735f 746f 6f6c 7326 2334 353b 2667 acs_tools-&g\n+00016950: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00016960: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+00016970: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+00016980: 6765 3134 3922 2063 6c61 7373 3d22 6564 ge149\" class=\"ed\n+00016990: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000169a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000169b0: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n+000169c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000169d0: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n+000169e0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+000169f0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00016a00: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00016a10: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00016a20: 643d 224d 3135 3030 2e34 332c 2d31 3135 d=\"M1500.43,-115\n+00016a30: 392e 3333 4331 3631 342e 3038 2c2d 3131 9.33C1614.08,-11\n+00016a40: 3535 2e39 3320 3230 3531 2e38 332c 2d31 55.93 2051.83,-1\n+00016a50: 3134 302e 3939 2032 3130 352e 3536 2c2d 140.99 2105.56,-\n+00016a60: 3131 3131 2e36 3620 3231 3432 2e34 2c2d 1111.66 2142.4,-\n+00016a70: 3130 3931 2e35 3520 3231 3632 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1912.\n+00016b60: 3536 2c2d 3439 372e 3038 2031 3833 302e 56,-497.08 1830.\n+00016b70: 3137 2c2d 3430 332e 3220 3137 3930 2e39 17,-403.2 1790.9\n+00016b80: 312c 2d33 3633 2e39 3822 2f3e 0a3c 706f 1,-363.98\"/>.<po\n+00016b90: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n+00016ba0: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n+00016bb0: 3266 6363 2220 706f 696e 7473 3d22 3137 2fcc\" points=\"17\n+00016bc0: 3933 2e32 352c 2d33 3631 2e33 3820 3137 93.25,-361.38 17\n+00016bd0: 3833 2e36 362c 2d33 3536 2e38 3820 3137 83.66,-356.88 17\n+00016be0: 3838 2e33 352c 2d33 3636 2e33 3820 3137 88.35,-366.38 17\n+00016bf0: 3933 2e32 352c 2d33 3631 2e33 3822 2f3e 93.25,-361.38\"/>\n+00016c00: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00016c10: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+00016c20: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+00016c30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+00016c40: 616e 646f 6d20 2d2d 3e0a 3c67 2069 643d andom -->.<g id=\n+00016c50: 2265 6467 6531 3435 2220 636c 6173 733d \"edge145\" class=\n+00016c60: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00016c70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016c80: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n+00016c90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016ca0: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random</title\n+00016cb0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00016cc0: 6e65 2220 7374 726f 6b65 3d22 626c 6163 ne\" stroke=\"blac\n+00016cd0: 6b22 2073 7472 6f6b 652d 6461 7368 6172 k\" stroke-dashar\n+00016ce0: 7261 793d 2235 2c32 2220 643d 224d 3134 ray=\"5,2\" d=\"M14\n+00016cf0: 3436 2e36 372c 2d31 3135 382e 3939 4331 46.67,-1158.99C1\n+00016d00: 3239 362e 3938 2c2d 3131 3532 2e38 3220 296.98,-1152.82 \n+00016d10: 3537 312e 3539 2c2d 3131 3232 2e34 3420 571.59,-1122.44 \n+00016d20: 3532 352e 3536 2c2d 3131 3131 2e36 3620 525.56,-1111.66 \n+00016d30: 3435 372e 3137 2c2d 3130 3935 2e36 3420 457.17,-1095.64 \n+00016d40: 3432 372e 3635 2c2d 3131 3030 2e39 3120 427.65,-1100.91 \n+00016d50: 3338 302e 3536 2c2d 3130 3438 2e37 3920 380.56,-1048.79 \n+00016d60: 3334 302e 3839 2c2d 3130 3034 2e39 2033 340.89,-1004.9 3\n+00016d70: 3330 2e35 362c 2d38 3736 2e31 2033 3330 30.56,-876.1 330\n+00016d80: 2e35 362c 2d37 3834 2e38 3820 3333 302e .56,-784.88 330.\n+00016d90: 3536 2c2d 3738 342e 3838 2033 3330 2e35 56,-784.88 330.5\n+00016da0: 362c 2d37 3834 2e38 3820 3333 302e 3536 6,-784.88 330.56\n+00016db0: 2c2d 3533 312e 3420 3333 302e 3536 2c2d ,-531.4 330.56,-\n+00016dc0: 3339 362e 3720 3336 392e 3932 2c2d 3334 396.7 369.92,-34\n+00016dd0: 352e 3732 2034 3739 2e35 362c 2d32 3637 5.72 479.56,-267\n+00016de0: 2e34 3820 3439 392e 3631 2c2d 3235 332e .48 499.61,-253.\n+00016df0: 3137 2035 3234 2e35 322c 2d32 3430 2e38 17 524.52,-240.8\n+00016e00: 3320 3534 342e 3037 2c2d 3233 322e 3139 3 544.07,-232.19\n+00016e10: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00016e20: 6c3d 2262 6c61 636b 2220 7374 726f 6b65 l=\"black\" stroke\n+00016e30: 3d22 626c 6163 6b22 2070 6f69 6e74 733d =\"black\" points=\n+00016e40: 2235 3435 2e36 382c 2d32 3335 2e33 3120 \"545.68,-235.31 \n+00016e50: 3535 332e 3437 2c2d 3232 382e 3133 2035 553.47,-228.13 5\n+00016e60: 3432 2e39 2c2d 3232 382e 3838 2035 3435 42.9,-228.88 545\n+00016e70: 2e36 382c 2d32 3335 2e33 3122 2f3e 0a3c .68,-235.31\"/>.<\n+00016e80: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00016e90: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n+00016ea0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00016eb0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+00016ec0: 6c64 202d 2d3e 0a3c 6720 6964 3d22 6564 ld -->.<g id=\"ed\n+00016ed0: 6765 3133 3922 2063 6c61 7373 3d22 6564 ge139\" class=\"ed\n+00016ee0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00016ef0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00016f00: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n+00016f10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00016f20: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald.....<\n+000170a0: 6720 6964 3d22 6564 6765 3134 3722 2063 g id=\"edge147\" c\n+000170b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000170d0: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+000170e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000170f0: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun....\n+00017290: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+00017540: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n+00017550: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00017560: 5f73 7263 5f67 726f 6d61 6373 5f66 6674 _src_gromacs_fft\n+00017570: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00017690: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n+00017700: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00017710: 746f 6f6c 7326 2334 353b 2667 743b 6d6f tools->mo\n+00017720: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00017730: 5f74 7261 6a65 6374 6f72 793c 2f74 6974 _trajectory</tit\n+00017740: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00017750: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00017760: 6662 6662 6622 2064 3d22 4d31 3434 362e fbfbf\" d=\"M1446.\n+00017770: 3738 2c2d 3131 3539 4331 3238 332e 3738 78,-1159C1283.78\n+00017780: 2c2d 3131 3532 2e33 3220 3433 312e 3632 ,-1152.32 431.62\n+00017790: 2c2d 3131 3137 2e31 3520 3431 392e 3536 ,-1117.15 419.56\n+000177a0: 2c2d 3131 3131 2e36 3620 3235 332e 3534 ,-1111.66 253.54\n+000177b0: 2c2d 3130 3336 2e30 3620 3239 302e 3536 ,-1036.06 290.56\n+000177c0: 2c2d 3930 342e 3433 2032 3930 2e35 362c ,-904.43 290.56,\n+000177d0: 2d37 3232 2e30 3120 3239 302e 3536 2c2d -722.01 290.56,-\n+000177e0: 3732 322e 3031 2032 3930 2e35 362c 2d37 722.01 290.56,-7\n+000177f0: 3232 2e30 3120 3239 302e 3536 2c2d 3436 22.01 290.56,-46\n+00017800: 382e 3533 2032 3930 2e35 362c 2d33 3734 8.53 290.56,-374\n+00017810: 2e32 2032 3836 2e34 2c2d 3332 382e 3233 .2 286.4,-328.23\n+00017820: 2033 3538 2e35 362c 2d32 3637 2e34 3820 358.56,-267.48 \n+00017830: 3338 312e 3636 2c2d 3234 382e 3033 2034 381.66,-248.03 4\n+00017840: 3133 2e34 382c 2d32 3335 2e38 3220 3433 13.48,-235.82 43\n+00017850: 392e 312c 2d32 3238 2e35 3222 2f3e 0a3c 9.1,-228.52\"/>.<\n+00017860: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00017870: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00017880: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00017890: 3434 302e 322c 2d32 3331 2e38 3520 3434 440.2,-231.85 44\n+000178a0: 382e 3934 2c2d 3232 352e 3837 2034 3338 8.94,-225.87 438\n+000178b0: 2e33 382c 2d32 3235 2e30 3920 3434 302e .38,-225.09 440.\n+000178c0: 322c 2d32 3331 2e38 3522 2f3e 0a3c 2f67 2,-231.85\"/>.</g\n+000178d0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+000178e0: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+000178f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00017900: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00017910: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+00017920: 6765 3134 3422 2063 6c61 7373 3d22 6564 ge144\" class=\"ed\n+00017930: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00017940: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00017950: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n+00017960: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00017970: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+00017980: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n+00017a20: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00017a30: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00017a40: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00017a50: 3134 3336 2e35 342c 2d39 3936 2e32 3120 1436.54,-996.21 \n+00017a60: 3134 3333 2e35 362c 2d39 3836 2e30 3420 1433.56,-986.04 \n+00017a70: 3134 3239 2e35 352c 2d39 3935 2e38 3520 1429.55,-995.85 \n+00017a80: 3134 3336 2e35 342c 2d39 3936 2e32 3122 1436.54,-996.21\"\n+00017a90: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />..\n+00017ae0: 0a3c 6720 6964 3d22 6564 6765 3133 3822 ..<\n+00017b00: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00017b10: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n+00017b20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00017b30: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00017b40: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline..<\n+00017ce0: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+00017cf0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+00017d00: 636b 2220 706f 696e 7473 3d22 3830 382e ck\" points=\"808.\n+00017d10: 3438 2c2d 3937 2e34 3420 3831 382e 3434 48,-97.44 818.44\n+00017d20: 2c2d 3933 2e38 3120 3830 382e 3339 2c2d ,-93.81 808.39,-\n+00017d30: 3930 2e34 3420 3830 382e 3438 2c2d 3937 90.44 808.48,-97\n+00017d40: 2e34 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d .44\"/>...\n+00017d90: 3c67 2069 643d 2265 6467 6531 3432 2220 .module_src_\n+00017dc0: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00017dd0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017de0: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n+00017df0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n+00017fa0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00017fe0: 0a3c 6720 6964 3d22 6564 6765 3135 3722 ..<\n+00018000: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00018010: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n+00018020: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00018030: 635f 6772 6f6d 6163 735f 696d 643c 2f74 c_gromacs_imd.....\n+00018210: 3c67 2069 643d 2265 6467 6531 3631 2220 .module_src_\n+00018240: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+00018250: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00018260: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+00018270: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......mo\n+000189a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000189b0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+000189c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000189d0: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n+000189e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+00018b30: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n+00018ba0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00018c10: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00018c20: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n+00018c30: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00018c40: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec.\n+00018da0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...<\n+00018e10: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00018e20: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00018e30: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00018e40: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+00018e50: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->..modul\n+00018e80: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00018e90: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+00018ea0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00018eb0: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n+00018ec0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n+000190d0: 3c67 2069 643d 2265 6467 6531 3636 2220 .module_src_\n+00019100: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+00019110: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00019120: 5f67 726f 6d61 6373 5f63 6f6d 7061 743c _gromacs_compat<\n+00019130: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n+00019450: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+00019460: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00019470: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes......\n+000196d0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000196e0: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+000196f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00019700: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n+00019710: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......modu\n+000198b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000198c0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+000198d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000198e0: 7461 626c 6573 3c2f 7469 746c 653e 0a3c tables.<\n+000198f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00019900: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00019910: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00019920: 6179 3d22 352c 3222 2064 3d22 4d31 3132 ay=\"5,2\" d=\"M112\n+00019930: 332e 372c 2d32 3736 2e32 3943 3130 3437 3.7,-276.29C1047\n+00019940: 2e30 392c 2d32 3635 2e39 3520 3832 372e .09,-265.95 827.\n+00019950: 332c 2d32 3336 2e32 3920 3733 372e 3938 3,-236.29 737.98\n+00019960: 2c2d 3232 342e 3233 222f 3e0a 3c70 6f6c ,-224.23\"/>..\n+000199e0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+00019a50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019a60: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n+00019a70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00019a80: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f cs_commandline</\n+00019a90: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00019aa0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00019ab0: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n+00019ac0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00019ad0: 3d22 4d31 3132 342e 3134 2c2d 3237 352e 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module_s\n+00019bc0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00019bd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00019be0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00019bf0: 6e75 7469 6c69 7479 202d 2d3e 0a3c 6720 nutility -->.<g \n+00019c00: 6964 3d22 6564 6765 3135 3922 2063 6c61 id=\"edge159\" cla\n+00019c10: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00019c20: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00019c30: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+00019c40: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00019c50: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+00019c60: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......module_src_grom\n+00019fc0: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n+00019fd0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00019fe0: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm......module_src_gr\n+0001a170: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n+0001a180: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001a190: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib..\n+0001a240: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modu\n+0001a330: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001a340: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+0001a350: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001a360: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+0001a370: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh..\n+0001a480: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+0001a4f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n+0001a560: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0001a570: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+0001a580: 5f73 7263 5f74 6573 7475 7469 6c73 3c2f _src_testutils</\n+0001a590: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001a5a0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001a5b0: 2272 6564 2220 643d 224d 3131 3738 2e36 \"red\" d=\"M1178.6\n+0001a5c0: 392c 2d32 3832 2e37 3843 3133 3831 2e31 9,-282.78C1381.1\n+0001a5d0: 2c2d 3238 392e 3139 2032 3630 372e 3536 ,-289.19 2607.56\n+0001a5e0: 2c2d 3333 312e 3132 2032 3630 372e 3536 ,-331.12 2607.56\n+0001a5f0: 2c2d 3430 352e 3636 2032 3630 372e 3536 ,-405.66 2607.56\n+0001a600: 2c2d 3834 372e 3735 2032 3630 372e 3536 ,-847.75 2607.56\n+0001a610: 2c2d 3834 372e 3735 2032 3630 372e 3536 ,-847.75 2607.56\n+0001a620: 2c2d 3834 372e 3735 2032 3630 372e 3536 ,-847.75 2607.56\n+0001a630: 2c2d 3838 322e 3936 2032 3630 362e 3734 ,-882.96 2606.74\n+0001a640: 2c2d 3932 332e 3820 3236 3036 2e31 352c ,-923.8 2606.15,\n+0001a650: 2d39 3438 2e36 3422 2f3e 0a3c 706f 6c79 -948.64\"/>.<poly\n+0001a660: 676f 6e20 6669 6c6c 3d22 7265 6422 2073 gon fill=\"red\" s\n+0001a670: 7472 6f6b 653d 2272 6564 2220 706f 696e troke=\"red\" poin\n+0001a680: 7473 3d22 3236 3032 2e36 352c 2d39 3438 ts=\"2602.65,-948\n+0001a690: 2e37 3620 3236 3035 2e39 2c2d 3935 382e .76 2605.9,-958.\n+0001a6a0: 3834 2032 3630 392e 3634 2c2d 3934 382e 84 2609.64,-948.\n+0001a6b0: 3933 2032 3630 322e 3635 2c2d 3934 382e 93 2602.65,-948.\n+0001a6c0: 3736 222f 3e0a 3c2f 673e 0a3c 212d 2d20 76\"/>.</g>.<!-- \n+0001a6d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001a6e0: 6373 5f70 756c 6c69 6e67 2623 3435 3b26 cs_pulling-&\n+0001a6f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001a700: 6f6d 6163 735f 6669 6c65 696f 202d 2d3e omacs_fileio -->\n+0001a710: 0a3c 6720 6964 3d22 6564 6765 3137 3222 .<g id=\"edge172\"\n+0001a720: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001a730: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001a740: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n+0001a750: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001a760: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0001a770: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......modu\n+0001ab50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f70 le_src_gromacs_p\n+0001ab60: 756c 6c69 6e67 2623 3435 3b26 6774 3b6d ulling->m\n+0001ab70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ab80: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n+0001ab90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....m\n+0001ad10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ad20: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0001ad30: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001ad40: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n+0001ad50: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001ad60: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001ad70: 6266 6266 6266 2220 643d 224d 3132 3634 bfbfbf\" d=\"M1264\n+0001ad80: 2e38 2c2d 3430 392e 3143 3132 3331 2e35 .8,-409.1C1231.5\n+0001ad90: 312c 2d34 3132 2e33 3920 3131 3739 2e33 1,-412.39 1179.3\n+0001ada0: 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3220 3930 322e .53,-150.22 902.\n+0001b060: 3539 2c2d 3132 382e 3634 2038 3838 2e36 59,-128.64 888.6\n+0001b070: 322c 2d31 3133 2e33 3122 2f3e 0a3c 706f 2,-113.31\"/>.<po\n+0001b080: 6c79 676f 6e20 6669 6c6c 3d22 626c 6163 lygon fill=\"blac\n+0001b090: 6b22 2073 7472 6f6b 653d 2262 6c61 636b k\" stroke=\"black\n+0001b0a0: 2220 706f 696e 7473 3d22 3839 302e 3833 \" points=\"890.83\n+0001b0b0: 2c2d 3131 302e 3534 2038 3831 2e35 322c ,-110.54 881.52,\n+0001b0c0: 2d31 3035 2e34 3920 3838 352e 3635 2c2d -105.49 885.65,-\n+0001b0d0: 3131 352e 3235 2038 3930 2e38 332c 2d31 115.25 890.83,-1\n+0001b0e0: 3130 2e35 3422 2f3e 0a3c 2f67 3e0a 3c21 10.54\"/>.</g>.<!\n+0001b0f0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001b100: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n+0001b110: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001b120: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+0001b130: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->.<g 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rc_gromacs_hardw\n+0001b4a0: 6172 6520 2d2d 3e0a 3c67 2069 643d 2265 are -->.<g id=\"e\n+0001b4b0: 6467 6531 3738 2220 636c 6173 733d 2265 dge178\" class=\"e\n+0001b4c0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0001b4d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b4e0: 6666 7426 2334 353b 2667 743b 6d6f 6475 fft->modu\n+0001b4f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+0001b500: 6172 6477 6172 653c 2f74 6974 6c65 3e0a ardware.\n+0001b510: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+0001b6d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+0001b740: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001b750: 735f 6666 7426 2334 353b 2667 743b 6d6f s_fft->mo\n+0001b760: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b770: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+0001b780: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001b790: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" 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6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n+0001bb40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001bb50: 635f 6772 6f6d 6163 735f 6577 616c 643c c_gromacs_ewald<\n+0001bb60: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001bb70: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001bb80: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001bb90: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0001bba0: 2220 643d 224d 3134 3730 2e31 2c2d 3936 \" d=\"M1470.1,-96\n+0001bbb0: 372e 3132 4331 3532 382e 3938 2c2d 3936 7.12C1528.98,-96\n+0001bbc0: 302e 3135 2031 3634 392e 3638 2c2d 3934 0.15 1649.68,-94\n+0001bbd0: 352e 3035 2031 3735 302e 3536 2c2d 3932 5.05 1750.56,-92\n+0001bbe0: 332e 3035 2031 3735 352e 3837 2c2d 3932 3.05 1755.87,-92\n+0001bbf0: 312e 3839 2031 3736 312e 352c 2d39 3230 1.89 1761.5,-920\n+0001bc00: 2e34 3420 3137 3637 2e30 352c 2d39 3138 .44 1767.05,-918\n+0001bc10: 2e39 3322 2f3e 0a3c 706f 6c79 676f 6e20 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e\">.<title>modul\n+0001bd00: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001bd10: 7479 7065 7326 2334 353b 2667 743b 6d6f types->mo\n+0001bd20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001bd30: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+0001bd40: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+0001be10: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...<\n+0001be60: 6720 6964 3d22 6564 6765 3137 3922 2063 g id=\"edge179\" c\n+0001be70: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001be90: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n+0001bea0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001beb0: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+0001bec0: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils...\n+0001bfb0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+0001c020: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c030: 735f 6d64 7479 7065 7326 2334 353b 2667 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3832 372e 3431 2c2d 3633 332e 3935 4 827.41,-633.95\n+0001c130: 2038 3137 2e37 352c 2d35 3632 2e39 3320 817.75,-562.93 \n+0001c140: 3934 352e 3536 2c2d 3435 362e 3039 2039 945.56,-456.09 9\n+0001c150: 3638 2e38 342c 2d34 3336 2e36 3320 3938 68.84,-436.63 98\n+0001c160: 312e 3433 2c2d 3434 302e 3835 2031 3030 1.43,-440.85 100\n+0001c170: 332e 3536 2c2d 3432 302e 3039 2031 3031 3.56,-420.09 101\n+0001c180: 322e 3439 2c2d 3431 312e 3731 2031 3035 2.49,-411.71 105\n+0001c190: 382e 3733 2c2d 3333 382e 3834 2031 3036 8.73,-338.84 106\n+0001c1a0: 372e 3536 2c2d 3333 302e 3335 2031 3038 7.56,-330.35 108\n+0001c1b0: 322e 3739 2c2d 3331 352e 3732 2031 3130 2.79,-315.72 110\n+0001c1c0: 332e 3031 2c2d 3330 322e 3833 2031 3131 3.01,-302.83 111\n+0001c1d0: 392e 3836 2c2d 3239 342e 3033 222f 3e0a 9.86,-294.03\"/>.\n+0001c1e0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+0001c1f0: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+0001c200: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+0001c210: 2231 3132 312e 3433 2c2d 3239 372e 3136 \"1121.43,-297.16\n+0001c220: 2031 3132 382e 3833 2c2d 3238 392e 3538 1128.83,-289.58\n+0001c230: 2031 3131 382e 3331 2c2d 3239 302e 3920 1118.31,-290.9 \n+0001c240: 3131 3231 2e34 332c 2d32 3937 2e31 3622 1121.43,-297.16\"\n+0001c250: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0001c260: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001c270: 6d64 7479 7065 7326 2334 353b 2667 743b mdtypes->\n+0001c280: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c290: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+0001c2a0: 735f 6177 6820 2d2d 3e0a 3c67 2069 643d s_awh -->.<g id=\n+0001c2b0: 2265 6467 6531 3831 2220 636c 6173 733d \"edge181\" class=\n+0001c2c0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0001c2d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c2e0: 735f 6d64 7479 7065 7326 2334 353b 2667 s_mdtypes-&g\n+0001c2f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001c300: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+0001c310: 6365 735f 6177 683c 2f74 6974 6c65 3e0a ces_awh.\n+0001c320: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n+0001c4e0: 6f6d 6163 735f 6d69 6d69 6326 2334 353b omacs_mimic-\n+0001c4f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001c500: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib......modu\n+0001c660: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001c670: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+0001c680: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...trajectory\n+0001c7c0: 616e 616c 7973 6973 3c2f 7465 7874 3e0a analysis.\n+0001c7d0: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n+0001c7e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001c7f0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+0001c800: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n+0001c810: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001c820: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+0001c830: 7373 202d 2d3e 0a3c 6720 6964 3d22 6564 ss -->..modu\n+0001c860: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001c870: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+0001c880: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001c890: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001c8a0: 7072 6570 726f 6365 7373 3c2f 7469 746c preprocess</titl\n+0001c8b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001c8c0: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n+0001c8d0: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n+0001c8e0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001c8f0: 4d39 3236 2e38 372c 2d38 3531 2e34 3143 M926.87,-851.41C\n+0001c900: 3130 3932 2e39 312c 2d38 3632 2e38 3220 1092.91,-862.82 \n+0001c910: 3135 3433 2e39 322c 2d39 3034 2e33 3420 1543.92,-904.34 \n+0001c920: 3136 3139 2e35 362c 2d31 3032 312e 3932 1619.56,-1021.92\n+0001c930: 2031 3633 382e 342c 2d31 3035 312e 3231 1638.4,-1051.21\n+0001c940: 2031 3539 362e 3331 2c2d 3130 3732 2e34 1596.31,-1072.4\n+0001c950: 3220 3135 3539 2e35 2c2d 3130 3834 2e37 2 1559.5,-1084.7\n+0001c960: 3322 2f3e 0a3c 706f 6c79 676f 6e20 6669 3\"/>.<polygon fi\n+0001c970: 6c6c 3d22 2332 6363 6332 3822 2073 7472 ll=\"#2ccc28\" str\n+0001c980: 6f6b 653d 2223 3263 6363 3238 2220 706f oke=\"#2ccc28\" po\n+0001c990: 696e 7473 3d22 3135 3538 2e32 372c 2d31 ints=\"1558.27,-1\n+0001c9a0: 3038 312e 3435 2031 3534 392e 3831 2c2d 081.45 1549.81,-\n+0001c9b0: 3130 3837 2e38 3220 3135 3630 2e34 2c2d 1087.82 1560.4,-\n+0001c9c0: 3130 3838 2e31 3220 3135 3538 2e32 372c 1088.12 1558.27,\n+0001c9d0: 2d31 3038 312e 3435 222f 3e0a 3c2f 673e -1081.45\"/>.</g>\n+0001c9e0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0001c9f0: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n+0001ca00: 6f72 7961 6e61 6c79 7369 7326 2334 353b oryanalysis-\n+0001ca10: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001ca20: 726f 6d61 6373 5f66 696c 6569 6f20 2d2d romacs_fileio --\n+0001ca30: 3e0a 3c67 2069 643d 2265 6467 6531 3837 >.<g id=\"edge187\n+0001ca40: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001ca50: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001ca60: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n+0001ca70: 746f 7279 616e 616c 7973 6973 2623 3435 toryanalysis-\n+0001ca80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001ca90: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n+0001caa0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001cab0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001cac0: 2223 6266 6266 6266 2220 643d 224d 3832 \"#bfbfbf\" d=\"M82\n+0001cad0: 372e 3838 2c2d 3833 352e 3734 4337 3838 7.88,-835.74C788\n+0001cae0: 2e32 372c 2d38 3233 2e33 3820 3733 342e .27,-823.38 734.\n+0001caf0: 3735 2c2d 3830 302e 3237 2037 3538 2e35 75,-800.27 758.5\n+0001cb00: 362c 2d37 3730 2e34 3420 3738 302e 3233 6,-770.44 780.23\n+0001cb10: 2c2d 3734 332e 3239 2038 3739 2e39 362c ,-743.29 879.96,\n+0001cb20: 2d37 3330 2e32 2039 3334 2e39 332c 2d37 -730.2 934.93,-7\n+0001cb30: 3234 2e39 3422 2f3e 0a3c 706f 6c79 676f 24.94\"/>.<polygo\n+0001cb40: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n+0001cb50: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001cb60: 2220 706f 696e 7473 3d22 3933 352e 3333 \" points=\"935.33\n+0001cb70: 2c2d 3732 382e 3432 2039 3434 2e39 372c ,-728.42 944.97,\n+0001cb80: 2d37 3234 2e30 3220 3933 342e 3639 2c2d -724.02 934.69,-\n+0001cb90: 3732 312e 3435 2039 3335 2e33 332c 2d37 721.45 935.33,-7\n+0001cba0: 3238 2e34 3222 2f3e 0a3c 2f67 3e0a 3c21 28.42\"/>.</g>.<!\n+0001cbb0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001cbc0: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n+0001cbd0: 616e 616c 7973 6973 2623 3435 3b26 6774 analysis->\n+0001cbe0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001cbf0: 6163 735f 7374 6174 6973 7469 6373 202d acs_statistics -\n+0001cc00: 2d3e 0a3c 6720 6964 3d22 6564 6765 3139 ->.<g id=\"edge19\n+0001cc10: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n+0001cc20: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0001cc30: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n+0001cc40: 6374 6f72 7961 6e61 6c79 7369 7326 2334 ctoryanalysis\n+0001cc50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001cc60: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n+0001cc70: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics......module_src_gr\n+0001cdf0: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n+0001ce00: 616e 616c 7973 6973 2623 3435 3b26 6774 analysis->\n+0001ce10: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001ce20: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random.....\n+0001d050: 3c67 2069 643d 2265 6467 6531 3838 2220 .module_src_\n+0001d080: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n+0001d090: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n+0001d0a0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001d0b0: 6f6d 6163 735f 616e 616c 7973 6973 6461 omacs_analysisda\n+0001d0c0: 7461 3c2f 7469 746c 653e 0a3c 7061 7468 ta......module_\n+0001d240: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n+0001d250: 6563 746f 7279 616e 616c 7973 6973 2623 ectoryanalysis&#\n+0001d260: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001d270: 635f 6772 6f6d 6163 735f 636f 6f72 6469 c_gromacs_coordi\n+0001d280: 6e61 7465 696f 3c2f 7469 746c 653e 0a3c nateio.<\n+0001d290: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001d2a0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001d2b0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001d2c0: 6179 3d22 352c 3222 2064 3d22 4d38 3535 ay=\"5,2\" d=\"M855\n+0001d2d0: 2e36 342c 2d38 3333 2e34 3343 3834 392e .64,-833.43C849.\n+0001d2e0: 3134 2c2d 3832 352e 3334 2038 3430 2e34 14,-825.34 840.4\n+0001d2f0: 372c 2d38 3134 2e35 3720 3833 322e 3935 7,-814.57 832.95\n+0001d300: 2c2d 3830 352e 3233 222f 3e0a 3c70 6f6c ,-805.23\"/>..\n+0001d380: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n+0001d400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001d410: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+0001d420: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001d430: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0001d440: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+0001d450: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n+0001d620: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001d630: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+0001d640: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n+0001d650: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001d660: 6d61 6373 5f67 6d78 616e 6120 2d2d 3e0a macs_gmxana -->.\n+0001d670: 3c67 2069 643d 2265 6467 6531 3931 2220 .module_src_\n+0001d6a0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n+0001d6b0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n+0001d6c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001d6d0: 6f6d 6163 735f 676d 7861 6e61 3c2f 7469 omacs_gmxana...<\n+0001d800: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_gro\n+0001d860: 6d61 6373 5f6c 696e 6561 7261 6c67 6562 macs_linearalgeb\n+0001d870: 7261 3c2f 7469 746c 653e 0a3c 656c 6c69 ra..\n+0001d930: 6c69 6e65 6172 616c 6765 6272 613c 2f74 linearalgebra....module_src_grom\n+0001d9a0: 6163 735f 7469 6d69 6e67 3c2f 7469 746c acs_timing..timing\n+0001da70: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ...\n+0001dae0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001daf0: 7263 5f67 726f 6d61 6373 5f74 696d 696e rc_gromacs_timin\n+0001db00: 6726 2334 353b 2667 743b 6d6f 6475 6c65 g->module\n+0001db10: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0001db20: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes...\n+0001dc10: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+0001dc60: 5f73 7263 5f67 726f 6d61 6373 5f74 6f70 _src_gromacs_top\n+0001dc70: 6f6c 6f67 793c 2f74 6974 6c65 3e0a 3c65 ology..topology....mo\n+0001df60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001df70: 5f74 6f70 6f6c 6f67 7926 2334 353b 2667 _topology-&g\n+0001df80: 743b 6d6f 6475 6c65 5f73 7263 5f74 6573 t;module_src_tes\n+0001df90: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n+0001dfa0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001dfb0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0001dfc0: 224d 3234 3534 2e33 2c2d 3130 3235 2e35 \"M2454.3,-1025.5\n+0001dfd0: 4332 3438 352e 3031 2c2d 3130 3134 2e39 C2485.01,-1014.9\n+0001dfe0: 3420 3235 3336 2e35 322c 2d39 3937 2e32 4 2536.52,-997.2\n+0001dff0: 3320 3235 3730 2e37 362c 2d39 3835 2e34 3 2570.76,-985.4\n+0001e000: 3522 2f3e 0a3c 706f 6c79 676f 6e20 6669 5\"/>.\n+0001e070: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+0001e0e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001e0f0: 6373 5f74 6162 6c65 7326 2334 353b 2667 cs_tables-&g\n+0001e100: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001e110: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio</tit\n+0001e120: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001e130: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0001e140: 6662 6662 6622 2064 3d22 4d36 3932 2e32 fbfbf\" d=\"M692.2\n+0001e150: 2c2d 3233 312e 3136 4336 3830 2e36 312c ,-231.16C680.61,\n+0001e160: 2d32 3531 2e30 3220 3635 382e 362c 2d32 -251.02 658.6,-2\n+0001e170: 3932 2e31 3320 3635 302e 3536 2c2d 3333 92.13 650.56,-33\n+0001e180: 302e 3335 2036 3337 2e39 322c 2d33 3930 0.35 637.92,-390\n+0001e190: 2e34 3520 3635 302e 3536 2c2d 3430 372e .45 650.56,-407.\n+0001e1a0: 3131 2036 3530 2e35 362c 2d34 3638 2e35 11 650.56,-468.5\n+0001e1b0: 3320 3635 302e 3536 2c2d 3533 332e 3420 3 650.56,-533.4 \n+0001e1c0: 3635 302e 3536 2c2d 3533 332e 3420 3635 650.56,-533.4 65\n+0001e1d0: 302e 3536 2c2d 3533 332e 3420 3635 302e 0.56,-533.4 650.\n+0001e1e0: 3536 2c2d 3630 352e 3937 2036 3737 2e39 56,-605.97 677.9\n+0001e1f0: 332c 2d36 3330 2e32 3120 3733 372e 3536 3,-630.21 737.56\n+0001e200: 2c2d 3637 312e 3537 2037 3937 2e32 362c ,-671.57 797.26,\n+0001e210: 2d37 3132 2e39 3920 3838 342e 3831 2c2d -712.99 884.81,-\n+0001e220: 3732 302e 3420 3933 342e 3135 2c2d 3732 720.4 934.15,-72\n+0001e230: 302e 3936 222f 3e0a 3c70 6f6c 7967 6f6e 0.96\"/>.<polygon\n+0001e240: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+0001e250: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n+0001e260: 2070 6f69 6e74 733d 2239 3334 2e33 362c points=\"934.36,\n+0001e270: 2d37 3234 2e34 3620 3934 342e 3336 2c2d -724.46 944.36,-\n+0001e280: 3732 302e 3938 2039 3334 2e33 372c 2d37 720.98 934.37,-7\n+0001e290: 3137 2e34 3620 3933 342e 3336 2c2d 3732 17.46 934.36,-72\n+0001e2a0: 342e 3436 222f 3e0a 3c2f 673e 0a3c 212d 4.46\"/>.</g>.<!-\n+0001e2b0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0001e2c0: 6d61 6373 5f74 6162 6c65 7326 2334 353b macs_tables-\n+0001e2d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001e2e0: 726f 6d61 6373 5f6d 6474 7970 6573 202d romacs_mdtypes -\n+0001e2f0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3139 ->.<g id=\"edge19\n+0001e300: 3922 2063 6c61 7373 3d22 6564 6765 223e 9\" class=\"edge\">\n+0001e310: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0001e320: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n+0001e330: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001e340: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0001e350: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes....\n+0001e4c0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+0001e530: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+0001e540: 6c65 7326 2334 353b 2667 743b 6d6f 6475 les->modu\n+0001e550: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001e560: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c70 dspan.....module_\n-0001e650: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001e660: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0001e670: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n-0001e680: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware..<\n-0001e720: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-0001e730: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-0001e740: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-0001e750: 3234 3335 2e36 2c2d 3532 2e35 3920 3234 2435.6,-52.59 24\n-0001e760: 3330 2e39 352c 2d34 332e 3037 2032 3432 30.95,-43.07 242\n-0001e770: 382e 3635 2c2d 3533 2e34 3120 3234 3335 8.65,-53.41 2435\n-0001e780: 2e36 2c2d 3532 2e35 3922 2f3e 0a3c 2f67 .6,-52.59\"/>....\n-0001e800: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e810: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-0001e820: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001e830: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n-0001e840: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001e850: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001e860: 3d22 2332 3832 6663 6322 2064 3d22 4d31 =\"#282fcc\" d=\"M1\n-0001e870: 3433 352e 3537 2c2d 3238 362e 3432 4331 435.57,-286.42C1\n-0001e880: 3430 362e 3036 2c2d 3239 322e 3239 2031 406.06,-292.29 1\n-0001e890: 3335 392e 3834 2c2d 3330 342e 3936 2031 359.84,-304.96 1\n-0001e8a0: 3332 382c 2d33 3330 2e33 3520 3133 3032 328,-330.35 1302\n-0001e8b0: 2e31 312c 2d33 3531 2031 3330 322e 3837 .11,-351 1302.87\n-0001e8c0: 2c2d 3336 332e 3633 2031 3238 382c 2d33 ,-363.63 1288,-3\n-0001e8d0: 3933 2e32 3220 3132 3331 2e38 322c 2d35 93.22 1231.82,-5\n-0001e8e0: 3035 2e30 3120 3132 3035 2e34 372c 2d35 05.01 1205.47,-5\n-0001e8f0: 3533 2e32 2031 3234 362c 2d36 3731 2e35 53.2 1246,-671.5\n-0001e900: 3720 3132 3439 2e34 362c 2d36 3831 2e36 7 1249.46,-681.6\n-0001e910: 3720 3132 3535 2e37 312c 2d36 3931 2e35 7 1255.71,-691.5\n-0001e920: 3520 3132 3631 2e39 322c 2d36 3939 2e37 5 1261.92,-699.7\n-0001e930: 3322 2f3e 0a3c 706f 6c79 676f 6e20 6669 3\"/>.<polygon fi\n-0001e940: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n-0001e950: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n-0001e960: 696e 7473 3d22 3132 3539 2e32 352c 2d37 ints=\"1259.25,-7\n-0001e970: 3031 2e39 3920 3132 3638 2e32 352c 2d37 01.99 1268.25,-7\n-0001e980: 3037 2e35 3720 3132 3634 2e36 392c 2d36 07.57 1264.69,-6\n-0001e990: 3937 2e35 3920 3132 3539 2e32 352c 2d37 97.59 1259.25,-7\n-0001e9a0: 3031 2e39 3922 2f3e 0a3c 2f67 3e0a 3c21 01.99\"/>.</g>.<!\n-0001e9b0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-0001e9c0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-0001e9d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001e9e0: 726f 6d61 6373 5f6d 6474 7970 6573 202d romacs_mdtypes -\n-0001e9f0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3230 ->.<g id=\"edge20\n-0001ea00: 3522 2063 6c61 7373 3d22 6564 6765 223e 5\" class=\"edge\">\n-0001ea10: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-0001ea20: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-0001ea30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001ea40: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-0001ea50: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_src_grom\n-0001ee70: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-0001ee80: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001ee90: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-0001eea0: 656e 743c 2f74 6974 6c65 3e0a 3c70 6174 ent..\n-0001ef10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-0001ef80: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-0001efd0: 3c67 2069 643d 2265 6467 6532 3133 2220 .module_src_\n-0001f000: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-0001f010: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001f020: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n-0001f030: 616c 6479 6e61 6d69 6373 3c2f 7469 746c aldynamics..\n-0001f0f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gr\n-0001f1e0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-0001f1f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001f200: 726f 6d61 6373 5f6f 7074 696f 6e73 3c2f romacs_options.....<\n-0001f380: 6720 6964 3d22 6564 6765 3231 3122 2063 g id=\"edge211\" c\n-0001f390: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001f3b0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0001f3c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001f3d0: 6772 6f6d 6163 735f 696d 643c 2f74 6974 gromacs_imd....<\n-0001f500: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001f510: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0001f520: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001f530: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-0001f540: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..m\n-0001f570: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f580: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-0001f590: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f5a0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-0001f5b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n-0001f760: 6163 735f 6d69 6d69 633c 2f74 6974 6c65 acs_mimic..m\n-0001f820: 696d 6963 3c2f 7465 7874 3e0a 3c2f 673e imic.\n-0001f830: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-0001f8a0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001f8b0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0001f8c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 696d _src_gromacs_mim\n-0001f8d0: 6963 3c2f 7469 746c 653e 0a3c 7061 7468 ic......module\n-0001fa50: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0001fa60: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-0001fa70: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-0001fa80: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald..<\n-0001fb20: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001fb30: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001fb40: 706f 696e 7473 3d22 3233 3432 2e31 322c points=\"2342.12,\n-0001fb50: 2d31 3631 2e30 3220 3233 3531 2e39 382c -161.02 2351.98,\n-0001fb60: 2d31 3537 2e31 3720 3233 3431 2e38 362c -157.17 2341.86,\n-0001fb70: 2d31 3534 2e30 3320 3233 3432 2e31 322c -154.03 2342.12,\n-0001fb80: 2d31 3631 2e30 3222 2f3e 0a3c 2f67 3e0a -161.02\"/>..\n-0001fb90: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-0001fc00: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001fc10: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0001fc20: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-0001fc30: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat......module_\n-0001fdd0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001fde0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0001fdf0: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n-0001fe00: 5f75 7469 6c73 3c2f 7469 746c 653e 0a3c _utils.<\n-0001fe10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001fe20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001fe30: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001fe40: 6179 3d22 352c 3222 2064 3d22 4d31 3439 ay=\"5,2\" d=\"M149\n-0001fe50: 312e 3539 2c2d 3238 372e 3337 4331 3539 1.59,-287.37C159\n-0001fe60: 302e 3838 2c2d 3330 372e 3120 3139 3236 0.88,-307.1 1926\n-0001fe70: 2e35 352c 2d33 3734 2e35 3220 3139 3732 .55,-374.52 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2667 743b 6d6f 6475 6c65 s->module\n-000206f0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00020700: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....<\n-000208c0: 6720 6964 3d22 6564 6765 3232 3422 2063 g id=\"edge224\" c\n-000208d0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000208f0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-00020900: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00020910: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00020920: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility....<\n-00020a30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00020a40: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-00020a50: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00020a60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00020a70: 7461 626c 6573 202d 2d3e 0a3c 6720 6964 tables -->..\n-00020aa0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 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1954\n-00021140: 2c2d 3733 342e 3434 2031 3931 382e 3939 ,-734.44 1918.99\n-00021150: 2c2d 3836 392e 3239 2031 3737 362e 362c ,-869.29 1776.6,\n-00021160: 2d39 3737 2e34 3120 3137 3137 2e32 312c -977.41 1717.21,\n-00021170: 2d31 3031 372e 3533 222f 3e0a 3c70 6f6c -1017.53\"/>..\n-000211f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-00021240: 3c67 2069 643d 2265 6467 6532 3237 2220 .module_src_\n-00021270: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-00021280: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00021290: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000212a0: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils......\n-000213f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00021400: 6373 5f6d 696d 6963 2623 3435 3b26 6774 cs_mimic->\n-00021410: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00021420: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib</title\n-00021430: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path 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5f67 726f - module_src_gro\n-00021610: 6d61 6373 5f65 7761 6c64 2623 3435 3b26 macs_ewald-&\n-00021620: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00021630: 6f6d 6163 735f 646f 6d64 6563 202d 2d3e omacs_domdec -->\n-00021640: 0a3c 6720 6964 3d22 6564 6765 3233 3422 .<g id=\"edge234\"\n-00021650: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00021660: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00021670: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n-00021680: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00021690: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-000216a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-000217d0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n-000218c0: 6163 735f 6577 616c 6426 2334 353b 2667 acs_ewald-&g\n-000218d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000218e0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib....<\n-00021ad0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00021ae0: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n-00021af0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00021b00: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n-00021b10: 2d3e 0a3c 6720 6964 3d22 6564 6765 3233 ->.\n-00021b30: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00021b40: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00021b50: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00021b60: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-00021b70: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib....\n-00021d10: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00021f80: 0a3c 6720 6964 3d22 6564 6765 3233 3922 ..<\n-00021fa0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00021fb0: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n-00021fc0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00021fd0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-00021fe0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re.....<\n-00022100: 6720 6964 3d22 6564 6765 3233 3722 2063 g id=\"edge237\" c\n-00022110: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00022130: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n-00022140: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00022150: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n-00022160: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n-00022310: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00022350: 0a3c 6720 6964 3d22 6564 6765 3233 3322 ..<\n-00022370: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00022380: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n-00022390: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000223a0: 635f 6772 6f6d 6163 735f 6666 743c 2f74 c_gromacs_fft...\n-00022480: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n-000224f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00022500: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n-00022510: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00022520: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n-00022530: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00022540: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n-00022550: 2220 643d 224d 3233 3835 2e33 352c 2d31 \" d=\"M2385.35,-1\n-00022560: 3638 2e37 3443 3233 3838 2e34 352c 2d31 68.74C2388.45,-1\n-00022570: 3738 2e34 3120 3233 3932 2e33 362c 2d31 78.41 2392.36,-1\n-00022580: 3932 2e31 3820 3233 3934 2c2d 3230 342e 92.18 2394,-204.\n-00022590: 3631 2032 3430 322e 3934 2c2d 3237 322e 61 2402.94,-272.\n-000225a0: 3433 2032 3431 302e 3336 2c2d 3239 392e 43 2410.36,-299.\n-000225b0: 3238 2032 3337 342c 2d33 3537 2e32 3220 28 2374,-357.22 \n-000225c0: 3233 3531 2e31 2c2d 3339 332e 3731 2032 2351.1,-393.71 2\n-000225d0: 3235 352e 3532 2c2d 3437 362e 3333 2032 255.52,-476.33 2\n-000225e0: 3231 312e 3839 2c2d 3531 332e 3132 222f 211.89,-513.12\"/\n-000225f0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00022600: 2272 6564 2220 7374 726f 6b65 3d22 7265 \"red\" stroke=\"re\n-00022610: 6422 2070 6f69 6e74 733d 2232 3230 392e d\" points=\"2209.\n-00022620: 3534 2c2d 3531 302e 3533 2032 3230 342e 54,-510.53 2204.\n-00022630: 3134 2c2d 3531 392e 3634 2032 3231 342e 14,-519.64 2214.\n-00022640: 3034 2c2d 3531 352e 3839 2032 3230 392e 04,-515.89 2209.\n-00022650: 3534 2c2d 3531 302e 3533 222f 3e0a 3c2f 54,-510.53\"/>.</\n-00022660: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00022670: 7263 5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n-00022680: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00022690: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-000226a0: 7265 202d 2d3e 0a3c 6720 6964 3d22 6564 re -->.<g id=\"ed\n-000226b0: 6765 3234 3122 2063 6c61 7373 3d22 6564 ge241\" class=\"ed\n-000226c0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-000226d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-000226e0: 6674 2623 3435 3b26 6774 3b6d 6f64 756c ft->modul\n-000226f0: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n-00022700: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n-00022710: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00022720: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00022730: 224d 3238 332e 3838 2c2d 3930 2e31 3443 \"M283.88,-90.14C\n-00022740: 3333 382e 3737 2c2d 3837 2e37 3920 3436 338.77,-87.79 46\n-00022750: 372e 372c 2d38 322e 3420 3537 362c 2d37 7.7,-82.4 576,-7\n-00022760: 382e 3837 2031 3239 322e 3338 2c2d 3535 8.87 1292.38,-55\n-00022770: 2e35 3520 3231 3634 2e38 352c 2d33 362e .55 2164.85,-36.\n-00022780: 3134 2032 3337 392e 3534 2c2d 3331 2e34 14 2379.54,-31.4\n-00022790: 3922 2f3e 0a3c 706f 6c79 676f 6e20 6669 9\"/>...<\n-00022800: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00022810: 726f 6d61 6373 5f66 6674 2623 3435 3b26 romacs_fft-&\n-00022820: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00022830: 6f6d 6163 735f 6770 755f 7574 696c 7320 omacs_gpu_utils \n-00022840: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n-00022870: 7372 635f 6772 6f6d 6163 735f 6666 7426 src_gromacs_fft&\n-00022880: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00022890: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n-000228a0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils..<\n-00022980: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00022990: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-000229a0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000229b0: 3231 3430 2e33 312c 2d35 3334 2e33 3520 2140.31,-534.35 \n-000229c0: 3231 3530 2e33 372c 2d35 3331 2e30 3320 2150.37,-531.03 \n-000229d0: 3231 3430 2e34 332c 2d35 3237 2e33 3520 2140.43,-527.35 \n-000229e0: 3231 3430 2e33 312c 2d35 3334 2e33 3522 2140.31,-534.35\"\n-000229f0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_\n-00022a70: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00022a80: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00022a90: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00022aa0: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n-00022ab0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00022ac0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00022ad0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00022ae0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-00022af0: 224d 3134 3632 2e39 342c 2d31 3135 342e \"M1462.94,-1154.\n-00022b00: 3335 4331 3536 362e 3435 2c2d 3131 3431 35C1566.45,-1141\n-00022b10: 2e35 3520 3137 3935 2e37 372c 2d31 3130 .55 1795.77,-110\n-00022b20: 372e 3136 2031 3834 352c 2d31 3034 382e 7.16 1845,-1048.\n-00022b30: 3739 2031 3835 372e 3232 2c2d 3130 3334 79 1857.22,-1034\n-00022b40: 2e33 2031 3836 302e 3439 2c2d 3130 3132 .3 1860.49,-1012\n-00022b50: 2e36 3820 3138 3630 2e39 392c 2d39 3936 .68 1860.99,-996\n-00022b60: 2e33 3122 2f3e 0a3c 706f 6c79 676f 6e20 .31\"/>.<polygon \n-00022b70: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n-00022b80: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n-00022b90: 706f 696e 7473 3d22 3138 3634 2e34 392c points=\"1864.49,\n-00022ba0: 2d39 3935 2e39 3720 3138 3630 2e39 362c -995.97 1860.96,\n-00022bb0: 2d39 3835 2e39 3820 3138 3537 2e34 392c -985.98 1857.49,\n-00022bc0: 2d39 3935 2e39 3820 3138 3634 2e34 392c -995.98 1864.49,\n-00022bd0: 2d39 3935 2e39 3722 2f3e 0a3c 2f67 3e0a -995.97\"/>.</g>.\n-00022be0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-00022bf0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-00022c00: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-00022c10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00022c20: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->.<g id\n-00022c30: 3d22 6564 6765 3234 3722 2063 6c61 7373 =\"edge247\" class\n-00022c40: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00022c50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00022c60: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-00022c70: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00022c80: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00022c90: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......m\n-00022df0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00022e00: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n-00022e10: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00022e20: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00022e30: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......mod\n-00022fc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00022fd0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-00022fe0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00022ff0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n-00023000: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00023010: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00023020: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n-00023030: 3335 332e 3834 2c2d 3131 3539 2e30 3243 353.84,-1159.02C\n-00023040: 3131 3431 2e30 322c 2d31 3135 342e 3333 1141.02,-1154.33\n-00023050: 2034 3137 2c2d 3131 3331 2e33 3920 3431 417,-1131.39 41\n-00023060: 372c 2d31 3033 362e 3336 2034 3137 2c2d 7,-1036.36 417,-\n-00023070: 3130 3336 2e33 3620 3431 372c 2d31 3033 1036.36 417,-103\n-00023080: 362e 3336 2034 3137 2c2d 3834 352e 3735 6.36 417,-845.75\n-00023090: 2034 3137 2c2d 3735 352e 3736 2034 3830 417,-755.76 480\n-000230a0: 2e39 352c 2d37 3339 2e37 3120 3536 352c .95,-739.71 565,\n-000230b0: 2d37 3037 2e35 3720 3635 352e 3233 2c2d -707.57 655.23,-\n-000230c0: 3637 332e 3037 2037 3639 2e38 362c 2d36 673.07 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7072 gromacs_gmxprepr\n-00023470: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-00023480: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00023490: 5f72 616e 646f 6d20 2d2d 3e0a 3c67 2069 _random -->.<g i\n-000234a0: 643d 2265 6467 6532 3433 2220 636c 6173 d=\"edge243\" clas\n-000234b0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-000234c0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-000234d0: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-000234e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000234f0: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n-00023500: 646f 6d3c 2f74 6974 6c65 3e0a 3c70 6174 dom......module_\n-00023710: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00023720: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00023730: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00023740: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm</titl\n-00023750: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00023760: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00023770: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-00023780: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00023790: 4d31 3437 302e 3732 2c2d 3131 3630 2e33 M1470.72,-1160.3\n-000237a0: 3643 3136 3038 2e36 372c 2d31 3136 302e 6C1608.67,-1160.\n-000237b0: 3234 2031 3934 392e 3631 2c2d 3131 3535 24 1949.61,-1155\n-000237c0: 2e33 3720 3230 3534 2c2d 3131 3131 2e36 .37 2054,-1111.6\n-000237d0: 3620 3232 3934 2e39 332c 2d31 3031 302e 6 2294.93,-1010.\n-000237e0: 3737 2032 3432 392c 2d39 3230 2e33 3420 77 2429,-920.34 \n-000237f0: 3234 3239 2c2d 3635 392e 3134 2032 3432 2429,-659.14 242\n-00023800: 392c 2d36 3539 2e31 3420 3234 3239 2c2d 9,-659.14 2429,-\n-00023810: 3635 392e 3134 2032 3432 392c 2d35 3934 659.14 2429,-594\n-00023820: 2e32 3720 3234 3239 2c2d 3534 3720 3233 .27 2429,-547 23\n-00023830: 3834 2e33 322c 2d35 3037 2e36 3420 3233 84.32,-507.64 23\n-00023840: 3534 2e37 2c2d 3438 362e 3733 222f 3e0a 54.7,-486.73\"/>.\n-00023850: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n-00023860: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n-00023870: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n-00023880: 2232 3335 362e 3635 2c2d 3438 332e 3833 \"2356.65,-483.83\n-00023890: 2032 3334 362e 3432 2c2d 3438 312e 3039 2346.42,-481.09\n-000238a0: 2032 3335 322e 3731 2c2d 3438 392e 3631 2352.71,-489.61\n-000238b0: 2032 3335 362e 3635 2c2d 3438 332e 3833 2356.65,-483.83\n-000238c0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-000238d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000238e0: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n-000238f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00023900: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n-00023910: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00023920: 3235 3822 2063 6c61 7373 3d22 6564 6765 258\" class=\"edge\n-00023930: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00023940: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00023950: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-00023960: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00023970: 6f6d 6163 735f 676d 7861 6e61 3c2f 7469 omacs_gmxana</ti\n-00023980: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00023990: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-000239a0: 6266 6266 6266 2220 643d 224d 3133 3537 bfbfbf\" d=\"M1357\n-000239b0: 2e35 342c 2d31 3135 352e 3935 4331 3237 .54,-1155.95C127\n-000239c0: 352e 3831 2c2d 3131 3439 2e32 3720 3131 5.81,-1149.27 11\n-000239d0: 3136 2e37 322c 2d31 3133 342e 3533 2039 16.72,-1134.53 9\n-000239e0: 3833 2c2d 3131 3131 2e36 3620 3937 372e 83,-1111.66 977.\n-000239f0: 3836 2c2d 3131 3130 2e37 3820 3937 322e 86,-1110.78 972.\n-00023a00: 3437 2c2d 3131 3039 2e37 3220 3936 372e 47,-1109.72 967.\n-00023a10: 3137 2c2d 3131 3038 2e35 3822 2f3e 0a3c 17,-1108.58\"/>.<\n-00023a20: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00023a30: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00023a40: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00023a50: 3936 372e 3731 2c2d 3131 3035 2e31 3220 967.71,-1105.12 \n-00023a60: 3935 372e 3138 2c2d 3131 3036 2e33 3520 957.18,-1106.35 \n-00023a70: 3936 362e 3138 2c2d 3131 3131 2e39 3520 966.18,-1111.95 \n-00023a80: 3936 372e 3731 2c2d 3131 3035 2e31 3222 967.71,-1105.12\"\n-00023a90: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-00023aa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00023ab0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-00023ac0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00023ad0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-00023ae0: 6c69 6e65 202d 2d3e 0a3c 6720 6964 3d22 line -->.<g 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6475 6c65 5f73 7263 ...module_src_gr\n-00023d20: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00023d30: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00023d40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00023d50: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00023d60: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00023d70: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00023d80: 2220 643d 224d 3134 3337 2e32 352c 2d31 \" d=\"M1437.25,-1\n-00023d90: 3134 382e 3943 3134 3838 2e31 322c 2d31 148.9C1488.12,-1\n-00023da0: 3132 362e 3334 2031 3630 322e 3834 2c2d 126.34 1602.84,-\n-00023db0: 3130 3735 2e34 3520 3136 3538 2e39 322c 1075.45 1658.92,\n-00023dc0: 2d31 3035 302e 3538 222f 3e0a 3c70 6f6c -1050.58\"/>.....module_\n-00023ec0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00023ed0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00023ee0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00023ef0: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n-00023f00: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00023f10: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00023f20: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00023f30: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00023f40: 3d22 4d31 3335 332e 3139 2c2d 3131 3630 =\"M1353.19,-1160\n-00023f50: 2e33 3343 3131 3538 2e37 342c 2d31 3136 .33C1158.74,-116\n-00023f60: 302e 3637 2035 3337 2e39 362c 2d31 3135 0.67 537.96,-115\n-00023f70: 372e 3939 2033 3434 2c2d 3131 3131 2e36 7.99 344,-1111.6\n-00023f80: 3620 3236 342e 3831 2c2d 3130 3932 2e37 6 264.81,-1092.7\n-00023f90: 3420 3137 372c 2d31 3131 372e 3738 2031 4 177,-1117.78 1\n-00023fa0: 3737 2c2d 3130 3336 2e33 3620 3137 372c 77,-1036.36 177,\n-00023fb0: 2d31 3033 362e 3336 2031 3737 2c2d 3130 -1036.36 177,-10\n-00023fc0: 3336 2e33 3620 3137 372c 2d38 3435 2e37 36.36 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6363 2220 troke=\"#282fcc\" \n-00024370: 706f 696e 7473 3d22 3732 362e 3035 2c2d points=\"726.05,-\n-00024380: 3234 302e 3131 2037 3330 2e32 392c 2d32 240.11 730.29,-2\n-00024390: 3330 2e34 2037 3230 2e39 322c 2d32 3335 30.4 720.92,-235\n-000243a0: 2e33 3520 3732 362e 3035 2c2d 3234 302e .35 726.05,-240.\n-000243b0: 3131 222f 3e0a 3c2f 673e 0a3c 212d 2d20 11\"/>.</g>.<!-- \n-000243c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000243d0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-000243e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000243f0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00024400: 6e20 2d2d 3e0a 3c67 2069 643d 2265 6467 n -->.<g id=\"edg\n-00024410: 6532 3530 2220 636c 6173 733d 2265 6467 e250\" class=\"edg\n-00024420: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00024430: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00024440: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-00024450: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00024460: 726f 6d61 6373 5f6d 6472 756e 3c2f 7469 romacs_mdrun</ti\n-00024470: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00024480: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00024490: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-000244a0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-000244b0: 3d22 4d31 3431 382e 3739 2c2d 3131 3437 =\"M1418.79,-1147\n-000244c0: 2e35 3143 3134 3239 2e39 372c 2d31 3132 .51C1429.97,-112\n-000244d0: 352e 3539 2031 3435 312c 2d31 3037 382e 5.59 1451,-1078.\n-000244e0: 3720 3134 3531 2c2d 3130 3336 2e33 3620 7 1451,-1036.36 \n-000244f0: 3134 3531 2c2d 3130 3336 2e33 3620 3134 1451,-1036.36 14\n-00024500: 3531 2c2d 3130 3336 2e33 3620 3134 3531 51,-1036.36 1451\n-00024510: 2c2d 3834 352e 3735 2031 3435 312c 2d36 ,-845.75 1451,-6\n-00024520: 3936 2e35 3320 3133 3638 2e34 372c 2d36 96.53 1368.47,-6\n-00024530: 3638 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206d 6f64 />.</g>.<!-- mod\n-00024620: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00024630: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-00024640: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00024650: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00024660: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->.<g id\n-00024670: 3d22 6564 6765 3235 3322 2063 6c61 7373 =\"edge253\" class\n-00024680: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00024690: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000246a0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-000246b0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000246c0: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n-000246d0: 6564 5f66 6f72 6365 733c 2f74 6974 6c65 ed_forces</title\n-000246e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000246f0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00024700: 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3139 3833 .98,-679.48 1983\n-000247f0: 2e30 342c 2d36 3638 2e39 3520 3139 3638 .04,-668.95 1968\n-00024800: 2c2d 3634 342e 3720 3139 3534 2e33 312c ,-644.7 1954.31,\n-00024810: 2d36 3232 2e36 3420 3139 3336 2e34 382c -622.64 1936.48,\n-00024820: 2d36 3330 2e32 3520 3139 3232 2c2d 3630 -630.25 1922,-60\n-00024830: 382e 3720 3139 3131 2e38 392c 2d35 3933 8.7 1911.89,-593\n-00024840: 2e36 3520 3138 3832 2e38 322c 2d34 3739 .65 1882.82,-479\n-00024850: 2e35 3420 3138 3730 2e35 362c 2d34 3330 .54 1870.56,-430\n-00024860: 2e32 3322 2f3e 0a3c 706f 6c79 676f 6e20 .23\"/>.<polygon \n-00024870: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n-00024880: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n-00024890: 706f 696e 7473 3d22 3138 3733 2e38 382c points=\"1873.88,\n-000248a0: 2d34 3239 2e30 3920 3138 3638 2e30 382c -429.09 1868.08,\n-000248b0: 2d34 3230 2e32 3320 3138 3637 2e30 392c -420.23 1867.09,\n-000248c0: 2d34 3330 2e37 3820 3138 3733 2e38 382c -430.78 1873.88,\n-000248d0: 2d34 3239 2e30 3922 2f3e 0a3c 2f67 3e0a -429.09\"/>.</g>.\n-000248e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-000248f0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-00024900: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-00024910: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00024920: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->.<g id\n-00024930: 3d22 6564 6765 3235 3422 2063 6c61 7373 =\"edge254\" class\n-00024940: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00024950: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00024960: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-00024970: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00024980: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n-00024990: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d......module_\n-00024be0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00024bf0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+0001e590: 2073 7472 6f6b 652d 6461 7368 6172 7261 stroke-dasharra\n+0001e5a0: 793d 2235 2c32 2220 643d 224d 3637 332e y=\"5,2\" d=\"M673.\n+0001e5b0: 3037 2c2d 3231 312e 3433 4336 3232 2e35 07,-211.43C622.5\n+0001e5c0: 372c 2d32 3030 2e37 3220 3531 322e 3233 7,-200.72 512.23\n+0001e5d0: 2c2d 3137 372e 3331 2034 3532 2e36 342c ,-177.31 452.64,\n+0001e5e0: 2d31 3634 2e36 3822 2f3e 0a3c 706f 6c79 -164.68\"/>.<poly\n+0001e5f0: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n+0001e600: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n+0001e610: 6363 2220 706f 696e 7473 3d22 3435 332e cc\" points=\"453.\n+0001e620: 3334 2c2d 3136 312e 3235 2034 3432 2e38 34,-161.25 442.8\n+0001e630: 332c 2d31 3632 2e36 2034 3531 2e38 392c 3,-162.6 451.89,\n+0001e640: 2d31 3638 2e30 3920 3435 332e 3334 2c2d -168.09 453.34,-\n+0001e650: 3136 312e 3235 222f 3e0a 3c2f 673e 0a3c 161.25\"/>.</g>.<\n+0001e660: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001e670: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+0001e680: 6e65 2623 3435 3b26 6774 3b6d 6f64 756c ne->modul\n+0001e690: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+0001e6a0: 6c65 696f 202d 2d3e 0a3c 6720 6964 3d22 leio -->.<g id=\"\n+0001e6b0: 6564 6765 3230 3222 2063 6c61 7373 3d22 edge202\" class=\"\n+0001e6c0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0001e6d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001e6e0: 5f63 6f6d 6d61 6e64 6c69 6e65 2623 3435 _commandline-\n+0001e6f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001e700: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n+0001e710: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001e720: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001e730: 2223 6266 6266 6266 2220 643d 224d 3835 \"#bfbfbf\" d=\"M85\n+0001e740: 392e 342c 2d31 3035 2e34 3843 3835 302e 9.4,-105.48C850.\n+0001e750: 3631 2c2d 3131 352e 3137 2038 3338 2e31 61,-115.17 838.1\n+0001e760: 2c2d 3132 392e 3136 2038 3237 2e35 362c ,-129.16 827.56,\n+0001e770: 2d31 3431 2e37 3420 3739 332e 3236 2c2d -141.74 793.26,-\n+0001e780: 3138 322e 3639 2036 3936 2e30 392c 2d32 182.69 696.09,-2\n+0001e790: 3739 2e38 3920 3637 382e 3536 2c2d 3333 79.89 678.56,-33\n+0001e7a0: 302e 3335 2036 3734 2e36 342c 2d33 3431 0.35 674.64,-341\n+0001e7b0: 2e36 3320 3637 372e 332c 2d33 3435 2e33 .63 677.3,-345.3\n+0001e7c0: 3420 3637 382e 3536 2c2d 3335 372e 3232 4 678.56,-357.22\n+0001e7d0: 2036 3934 2e30 392c 2d35 3033 2e35 3620 694.09,-503.56 \n+0001e7e0: 3636 392e 3531 2c2d 3537 372e 3336 2037 669.51,-577.36 7\n+0001e7f0: 3832 2e35 362c 2d36 3731 2e35 3720 3832 82.56,-671.57 82\n+0001e800: 352e 3839 2c2d 3730 372e 3638 2038 3932 5.89,-707.68 892\n+0001e810: 2e38 312c 2d37 3137 2e33 3120 3933 342e .81,-717.31 934.\n+0001e820: 332c 2d37 3139 2e36 3222 2f3e 0a3c 706f 3,-719.62\"/>.<po\n+0001e830: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+0001e840: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+0001e850: 6266 6266 2220 706f 696e 7473 3d22 3933 bfbf\" points=\"93\n+0001e860: 342e 3338 2c2d 3732 332e 3133 2039 3434 4.38,-723.13 944\n+0001e870: 2e35 332c 2d37 3230 2e30 3820 3933 342e .53,-720.08 934.\n+0001e880: 3639 2c2d 3731 362e 3134 2039 3334 2e33 69,-716.14 934.3\n+0001e890: 382c 2d37 3233 2e31 3322 2f3e 0a3c 2f67 8,-723.13\"/>.</g\n+0001e8a0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0001e8b0: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+0001e8c0: 646c 696e 6526 2334 353b 2667 743b 6d6f dline->mo\n+0001e8d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001e8e0: 5f6f 6e6c 696e 6568 656c 7020 2d2d 3e0a _onlinehelp -->.\n+0001e8f0: 3c67 2069 643d 2265 6467 6532 3031 2220 <g id=\"edge201\" \n+0001e900: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0001e910: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0001e920: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+0001e930: 696e 6526 2334 353b 2667 743b 6d6f 6475 ine->modu\n+0001e940: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n+0001e950: 6e6c 696e 6568 656c 703c 2f74 6974 6c65 nlinehelp</title\n+0001e960: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0001e970: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+0001e980: 6663 6322 2064 3d22 4d38 3934 2e38 332c fcc\" d=\"M894.83,\n+0001e990: 2d38 302e 3238 4339 3136 2e34 342c 2d37 -80.28C916.44,-7\n+0001e9a0: 302e 3437 2039 3438 2e32 322c 2d35 362e 0.47 948.22,-56.\n+0001e9b0: 3033 2039 3732 2e30 332c 2d34 352e 3231 03 972.03,-45.21\n+0001e9c0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0001e9d0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+0001e9e0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+0001e9f0: 6e74 733d 2239 3733 2e37 312c 2d34 382e nts=\"973.71,-48.\n+0001ea00: 3239 2039 3831 2e33 372c 2d34 302e 3937 29 981.37,-40.97\n+0001ea10: 2039 3730 2e38 322c 2d34 312e 3932 2039 970.82,-41.92 9\n+0001ea20: 3733 2e37 312c 2d34 382e 3239 222f 3e0a 73.71,-48.29\"/>.\n+0001ea30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001ea40: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0001ea50: 6d61 6e64 6c69 6e65 2623 3435 3b26 6774 mandline->\n+0001ea60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001ea70: 6163 735f 6f70 7469 6f6e 7320 2d2d 3e0a acs_options -->.\n+0001ea80: 3c67 2069 643d 2265 6467 6532 3030 2220 <g id=\"edge200\" \n+0001ea90: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0001eaa0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0001eab0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+0001eac0: 696e 6526 2334 353b 2667 743b 6d6f 6475 ine->modu\n+0001ead0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n+0001eae0: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n+0001eaf0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001eb00: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001eb10: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001eb20: 6179 3d22 352c 3222 2064 3d22 4d38 3730 ay=\"5,2\" d=\"M870\n+0001eb30: 2e35 362c 2d37 382e 3639 4338 3730 2e35 .56,-78.69C870.5\n+0001eb40: 362c 2d37 312e 3335 2038 3730 2e35 362c 6,-71.35 870.56,\n+0001eb50: 2d36 312e 3836 2038 3730 2e35 362c 2d35 -61.86 870.56,-5\n+0001eb60: 332e 3235 222f 3e0a 3c70 6f6c 7967 6f6e 3.25\"/>.....module_src_gr\n+0001ec50: 6f6d 6163 735f 676d 7861 6e61 2623 3435 omacs_gmxana-\n+0001ec60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001ec70: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio..\n+0001edc0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...<\n+0001ee10: 6720 6964 3d22 6564 6765 3230 3822 2063 g id=\"edge208\" c\n+0001ee20: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001ee40: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+0001ee50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001ee60: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n+0001ee70: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics.\n+0001ef50: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..<\n+0001efc0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+0001f010: 3c67 2069 643d 2265 6467 6532 3037 2220 .module_src_\n+0001f040: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+0001f050: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001f060: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n+0001f070: 5f66 6f72 6365 733c 2f74 6974 6c65 3e0a _forces.\n+0001f080: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+0001f270: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001f280: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+0001f290: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001f2a0: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n+0001f2b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+0001f3e0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 ..\n+0001f450: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+0001f4c0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+0001f4d0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+0001f4e0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001f4f0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib....<\n+0001f6f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001f700: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+0001f710: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001f720: 5f67 726f 6d61 6373 5f66 6674 202d 2d3e _gromacs_fft -->\n+0001f730: 0a3c 6720 6964 3d22 6564 6765 3230 3622 ..<\n+0001f750: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001f760: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n+0001f770: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001f780: 7263 5f67 726f 6d61 6373 5f66 6674 3c2f rc_gromacs_fft....\n+0001f900: 0a3c 6720 6964 3d22 6564 6765 3230 3922 ..<\n+0001f920: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001f930: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n+0001f940: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001f950: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n+0001f960: 6374 6f72 793c 2f74 6974 6c65 3e0a 3c70 ctory.....\n+0001fb60: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001fb70: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+0001fb80: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+0001fb90: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0001fba0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes.....\n+0001fd20: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001fd30: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+0001fd40: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+0001fd50: 5f73 7263 5f67 726f 6d61 6373 5f6d 6473 _src_gromacs_mds\n+0001fd60: 7061 6e3c 2f74 6974 6c65 3e0a 3c70 6174 pan...\n+0001ff30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..<\n+0001ff80: 6720 6964 3d22 6564 6765 3230 3322 2063 g id=\"edge203\" c\n+0001ff90: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001ffb0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+0001ffc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001ffd0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+0001ffe0: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line...\n+00020180: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n+000201e0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f72 _src_gromacs_cor\n+000201f0: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n+00020200: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...<\n+000202e0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+000202f0: 3d22 6d69 6464 6c65 2220 783d 2237 3630 =\"middle\" x=\"760\n+00020300: 2e35 3622 2079 3d22 2d39 3037 2e31 3222 .56\" y=\"-907.12\"\n+00020310: 2066 6f6e 742d 6661 6d69 6c79 3d22 4672 font-family=\"Fr\n+00020320: 6565 5361 6e73 2220 666f 6e74 2d73 697a eeSans\" font-siz\n+00020330: 653d 2231 302e 3030 223e 636f 7272 656c e=\"10.00\">correl\n+00020340: 6174 696f 6e66 756e 6374 696f 6e73 3c2f ationfunctions...\n+00020360: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+000203e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000203f0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n+00020400: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00020410: 735f 636f 7272 656c 6174 696f 6e66 756e s_correlationfun\n+00020420: 6374 696f 6e73 3c2f 7469 746c 653e 0a3c ctions.<\n+00020430: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00020440: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00020450: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00020460: 6179 3d22 352c 3222 2064 3d22 4d36 3836 ay=\"5,2\" d=\"M686\n+00020470: 2e37 322c 2d31 3032 322e 3034 4337 3030 .72,-1022.04C700\n+00020480: 2e37 312c 2d31 3030 302e 3933 2037 3239 .71,-1000.93 729\n+00020490: 2e34 312c 2d39 3537 2e36 3220 3734 362e .41,-957.62 746.\n+000204a0: 3632 2c2d 3933 312e 3635 222f 3e0a 3c70 62,-931.65\"/>.....mod\n+00020590: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000205a0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n+000205b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000205c0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+000205d0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mod\n+00020810: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020820: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n+00020830: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00020840: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+00020850: 5f61 7768 3c2f 7469 746c 653e 0a3c 7061 _awh......module_src_grom\n+00020bc0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00020bd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020be0: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n+00020bf0: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware....\n+00020d10: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n+00020d80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00020d90: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n+00020da0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00020db0: 635f 6772 6f6d 6163 735f 6d64 7275 6e3c c_gromacs_mdrun<\n+00020dc0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00020dd0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00020de0: 3d22 7265 6422 2064 3d22 4d31 3232 322e =\"red\" d=\"M1222.\n+00020df0: 3338 2c2d 3538 372e 3436 4331 3239 362e 38,-587.46C1296.\n+00020e00: 3436 2c2d 3537 352e 3331 2031 3435 362e 46,-575.31 1456.\n+00020e10: 3833 2c2d 3535 302e 3120 3135 3331 2e32 83,-550.1 1531.2\n+00020e20: 372c 2d35 3338 2e39 3322 2f3e 0a3c 706f 7,-538.93\"/>.<po\n+00020e30: 6c79 676f 6e20 6669 6c6c 3d22 7265 6422 lygon fill=\"red\"\n+00020e40: 2073 7472 6f6b 653d 2272 6564 2220 706f stroke=\"red\" po\n+00020e50: 696e 7473 3d22 3135 3332 2e32 342c 2d35 ints=\"1532.24,-5\n+00020e60: 3432 2e33 3320 3135 3431 2e36 312c 2d35 42.33 1541.61,-5\n+00020e70: 3337 2e33 3920 3135 3331 2e32 312c 2d35 37.39 1531.21,-5\n+00020e80: 3335 2e34 2031 3533 322e 3234 2c2d 3534 35.4 1532.24,-54\n+00020e90: 322e 3333 222f 3e0a 3c2f 673e 0a3c 212d 2.33\"/>.</g>.<!-\n+00020ea0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00020eb0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+00020ec0: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n+00020ed0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+00020ee0: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n+00020ef0: 6564 6765 3231 3822 2063 6c61 7373 3d22 edge218\" class=\"\n+00020f00: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00020f10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00020f20: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n+00020f30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00020f40: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00020f50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+000210b0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+000210c0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+000210d0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+000210e0: 3134 3132 2e39 352c 2d39 3534 2e39 3920 1412.95,-954.99 \n+000210f0: 3134 3232 2e34 352c 2d39 3539 2e36 3920 1422.45,-959.69 \n+00021100: 3134 3137 2e39 362c 2d39 3530 2e30 3920 1417.96,-950.09 \n+00021110: 3134 3132 2e39 352c 2d39 3534 2e39 3922 1412.95,-954.99\"\n+00021120: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....mod\n+000211a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000211b0: 6d64 7275 6e75 7469 6c69 7479 2623 3435 mdrunutility-\n+000211c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000211d0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+000211e0: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine.\n+00021320: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n+00021400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00021410: 6472 756e 7574 696c 6974 7926 2334 353b drunutility-\n+00021420: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00021430: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n+00021440: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00021450: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00021460: 2362 6662 6662 6622 2064 3d22 4d31 3136 #bfbfbf\" d=\"M116\n+00021470: 342e 3836 2c2d 3538 322e 3733 4331 3135 4.86,-582.73C115\n+00021480: 322e 3031 2c2d 3537 332e 3937 2031 3133 2.01,-573.97 113\n+00021490: 352e 3338 2c2d 3536 302e 3920 3131 3234 5.38,-560.9 1124\n+000214a0: 2e35 362c 2d35 3435 2e38 3320 3130 3330 .56,-545.83 1030\n+000214b0: 2e38 392c 2d34 3135 2e33 3620 3839 352e .89,-415.36 895.\n+000214c0: 3033 2c2d 3332 312e 3134 2031 3030 352e 03,-321.14 1005.\n+000214d0: 3536 2c2d 3230 342e 3631 2031 3033 352e 56,-204.61 1035.\n+000214e0: 3938 2c2d 3137 322e 3533 2031 3730 332e 98,-172.53 1703.\n+000214f0: 3732 2c2d 3135 392e 3634 2031 3837 382e 72,-159.64 1878.\n+00021500: 3833 2c2d 3135 362e 3822 2f3e 0a3c 706f 83,-156.8\"/>.<po\n+00021510: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+00021520: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+00021530: 6266 6266 2220 706f 696e 7473 3d22 3138 bfbf\" points=\"18\n+00021540: 3738 2e39 392c 2d31 3630 2e33 2031 3838 78.99,-160.3 188\n+00021550: 382e 3933 2c2d 3135 362e 3634 2031 3837 8.93,-156.64 187\n+00021560: 382e 3838 2c2d 3135 332e 3320 3138 3738 8.88,-153.3 1878\n+00021570: 2e39 392c 2d31 3630 2e33 222f 3e0a 3c2f .99,-160.3\"/>.</\n+00021580: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00021590: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+000215a0: 7469 616c 6479 6e61 6d69 6373 2623 3435 tialdynamics-\n+000215b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000215c0: 6772 6f6d 6163 735f 6669 6c65 696f 202d gromacs_fileio -\n+000215d0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3232 ->.<g id=\"edge22\n+000215e0: 3422 2063 6c61 7373 3d22 6564 6765 223e 4\" class=\"edge\">\n+000215f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00021600: 7263 5f67 726f 6d61 6373 5f65 7373 656e rc_gromacs_essen\n+00021610: 7469 616c 6479 6e61 6d69 6373 2623 3435 tialdynamics-\n+00021620: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00021630: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n+00021640: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00021650: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00021660: 2223 6266 6266 6266 2220 643d 224d 3130 \"#bfbfbf\" d=\"M10\n+00021670: 3433 2e36 382c 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7326 2334 353b 2667 743b 6d6f 6475 ics->modu\n+00021850: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+00021860: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec...\n+00021a50: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n+00021ad0: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n+00021ae0: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n+00021af0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00021b00: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+00021b10: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00021b20: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00021b30: 2223 6266 6266 6266 2220 643d 224d 3131 \"#bfbfbf\" d=\"M11\n+00021b40: 3032 2e32 372c 2d32 3331 2e30 3543 3131 02.27,-231.05C11\n+00021b50: 3132 2e38 352c 2d32 3339 2e34 3620 3131 12.85,-239.46 11\n+00021b60: 3235 2e37 2c2d 3235 302e 3839 2031 3133 25.7,-250.89 113\n+00021b70: 352e 3631 2c2d 3236 302e 3538 222f 3e0a 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6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00021c70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00021c80: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n+00021c90: 6963 7326 2334 353b 2667 743b 6d6f 6475 ics->modu\n+00021ca0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00021cb0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00021cc0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00021cd0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00021ce0: 2220 643d 224d 3130 3730 2e33 312c 2d32 \" d=\"M1070.31,-2\n+00021cf0: 3331 2e33 3843 3130 3433 2e31 352c 2d32 31.38C1043.15,-2\n+00021d00: 3537 2e38 3220 3938 322e 342c 2d33 3233 57.82 982.4,-323\n+00021d10: 2e32 3320 3936 362e 3536 2c2d 3339 332e .23 966.56,-393.\n+00021d20: 3232 2039 3331 2e38 382c 2d35 3436 2e34 22 931.88,-546.4\n+00021d30: 3120 3935 342e 3337 2c2d 3631 362e 3920 1 954.37,-616.9 \n+00021d40: 3130 3538 2e35 362c 2d37 3334 2e34 3420 1058.56,-734.44 \n+00021d50: 3130 3830 2e32 312c 2d37 3538 2e38 3620 1080.21,-758.86 \n+00021d60: 3130 3935 2e37 322c 2d37 3531 2e38 3820 1095.72,-751.88 \n+00021d70: 3131 3232 2e35 362c 2d37 3730 2e34 3420 1122.56,-770.44 \n+00021d80: 3132 3039 2e33 382c 2d38 3330 2e34 3920 1209.38,-830.49 \n+00021d90: 3132 3133 2e33 332c 2d38 3639 2e39 3420 1213.33,-869.94 \n+00021da0: 3133 3034 2e35 362c 2d39 3233 2e30 3520 1304.56,-923.05 \n+00021db0: 3133 3333 2e33 352c 2d39 3339 2e38 3120 1333.35,-939.81 \n+00021dc0: 3133 3638 2e39 392c 2d39 3532 2e36 2031 1368.99,-952.6 1\n+00021dd0: 3339 352e 3636 2c2d 3936 302e 3832 222f 395.66,-960.82\"/\n+00021de0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >....\n+00021eb0: 3c67 2069 643d 2265 6467 6532 3232 2220 .module_src_\n+00021ee0: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n+00021ef0: 6c64 796e 616d 6963 7326 2334 353b 2667 ldynamics-&g\n+00021f00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00021f10: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00021f20: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mo\n+000220c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000220d0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+000220e0: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n+000220f0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00022100: 7275 6e75 7469 6c69 7479 3c2f 7469 746c runutility</titl\n+00022110: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00022120: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00022130: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00022140: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00022150: 4d31 3038 332e 3335 2c2d 3233 312e 3635 M1083.35,-231.65\n+00022160: 4331 3038 332e 3036 2c2d 3237 362e 3733 C1083.06,-276.73\n+00022170: 2031 3038 362e 3237 2c2d 3433 332e 3237 1086.27,-433.27\n+00022180: 2031 3134 302e 3536 2c2d 3534 352e 3833 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1166.56,-20\n+00022360: 342e 3631 2031 3433 372e 3233 2c2d 3137 4.61 1437.23,-17\n+00022370: 352e 3639 2031 3736 342e 3534 2c2d 3136 5.69 1764.54,-16\n+00022380: 312e 3833 2031 3837 382e 382c 2d31 3537 1.83 1878.8,-157\n+00022390: 2e36 3222 2f3e 0a3c 706f 6c79 676f 6e20 .62\"/>...\n+00022410: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n+00022460: 6720 6964 3d22 6564 6765 3234 3322 2063 g id=\"edge243\" c\n+00022470: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00022490: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+000224a0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+000224b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000224c0: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio......module\n+000226c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+000226d0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+000226e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000226f0: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n+00022700: 6967 6e6d 656e 743c 2f74 6974 6c65 3e0a ignment.\n+00022710: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+000227e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_grom\n+00022870: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00022880: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00022890: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000228a0: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces....\n+000229e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n+00022a30: 6720 6964 3d22 6564 6765 3234 3422 2063 g id=\"edge244\" c\n+00022a40: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00022a60: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+00022a70: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+00022a80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00022a90: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random......modul\n+00022c90: 655f 7372 635f 6772 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d=\"edge240\" clas\n+000231a0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+000231b0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+000231c0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+000231d0: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+000231e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000231f0: 6770 755f 7574 696c 733c 2f74 6974 6c65 gpu_utils</title\n+00023200: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00023210: 6e65 2220 7374 726f 6b65 3d22 626c 6163 ne\" stroke=\"blac\n+00023220: 6b22 2073 7472 6f6b 652d 6461 7368 6172 k\" stroke-dashar\n+00023230: 7261 793d 2235 2c32 2220 643d 224d 3136 ray=\"5,2\" d=\"M16\n+00023240: 3131 2e39 342c 2d34 3832 2e30 3743 3136 11.94,-482.07C16\n+00023250: 3236 2e35 322c 2d34 3930 2e34 3220 3136 26.52,-490.42 16\n+00023260: 3434 2e35 352c 2d35 3033 2e30 3120 3136 44.55,-503.01 16\n+00023270: 3535 2e35 362c 2d35 3138 2e39 3620 3137 55.56,-518.96 17\n+00023280: 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635f 6772 6f6d module_src_grom\n+00023370: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00023380: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00023390: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000233a0: 636f 6d70 6174 202d 2d3e 0a3c 6720 6964 compat -->.<g id\n+000233b0: 3d22 6564 6765 3232 3922 2063 6c61 7373 =\"edge229\" class\n+000233c0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+000233d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000233e0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+000233f0: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n+00023400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+00023410: 6f6d 7061 743c 2f74 6974 6c65 3e0a 3c70 ompat..\n+00023540: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+000235c0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+000235d0: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+000235e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000235f0: 6772 6f6d 6163 735f 6d64 6c69 623c 2f74 gromacs_mdlib</t\n+00023600: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00023610: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00023620: 7265 6422 2064 3d22 4d31 3535 382e 3633 red\" d=\"M1558.63\n+00023630: 2c2d 3435 372e 3537 4331 3533 362e 3333 ,-457.57C1536.33\n+00023640: 2c2d 3434 382e 3833 2031 3530 352e 3537 ,-448.83 1505.57\n+00023650: 2c2d 3433 352e 3532 2031 3438 302e 3536 ,-435.52 1480.56\n+00023660: 2c2d 3432 302e 3039 2031 3435 332e 3731 ,-420.09 1453.71\n+00023670: 2c2d 3430 332e 3532 2031 3339 382e 3936 ,-403.52 1398.96\n+00023680: 2c2d 3334 342e 3039 2031 3337 302e 3536 ,-344.09 1370.56\n+00023690: 2c2d 3333 302e 3335 2031 3331 302e 3739 ,-330.35 1310.79\n+000236a0: 2c2d 3330 312e 3434 2031 3233 332e 3534 ,-301.44 1233.54\n+000236b0: 2c2d 3238 392e 3537 2031 3138 382e 3238 ,-289.57 1188.28\n+000236c0: 2c2d 3238 342e 3836 222f 3e0a 3c70 6f6c 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6373 5f67 7075 5f75 7469 6c73 2623 3435 cs_gpu_utils-\n-00025350: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00025360: 6772 6f6d 6163 735f 6d61 7468 202d 2d3e gromacs_math -->\n-00025370: 0a3c 6720 6964 3d22 6564 6765 3236 3322 .<g id=\"edge263\"\n-00025380: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00025390: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000253a0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-000253b0: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n-000253c0: 655f 7372 635f 6772 6f6d 6163 735f 6d61 e_src_gromacs_ma\n-000253d0: 7468 3c2f 7469 746c 653e 0a3c 7061 7468 th.....<\n-00025540: 6720 6964 3d22 6564 6765 3236 3222 2063 g id=\"edge262\" c\n-00025550: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00025570: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-00025580: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00025590: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 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acs_gmxlib-&\n+00026660: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00026670: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes...<\n+000267f0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00026860: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00026870: 5f67 6d78 6c69 6226 2334 353b 2667 743b _gmxlib->\n+00026880: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00026890: 6373 5f74 6162 6c65 733c 2f74 6974 6c65 cs_tables</title\n+000268a0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000268b0: 6e65 2220 7374 726f 6b65 3d22 2332 6363 ne\" stroke=\"#2cc\n+000268c0: 6332 3822 2073 7472 6f6b 652d 6461 7368 c28\" stroke-dash\n+000268d0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+000268e0: 3138 3838 2e38 332c 2d31 3536 2e33 3143 1888.83,-156.31C\n+000268f0: 3137 3534 2e35 382c 2d31 3537 2e31 3620 1754.58,-157.16 \n+00026900: 3132 3230 2e32 312c 2d31 3633 2e31 2037 1220.21,-163.1 7\n+00026910: 3833 2e35 362c 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rc_gromacs_comma\n+00026a00: 6e64 6c69 6e65 202d 2d3e 0a3c 6720 6964 ndline -->.<g id\n+00026a10: 3d22 6564 6765 3236 3022 2063 6c61 7373 =\"edge260\" class\n+00026a20: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00026a30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00026a40: 6373 5f67 6d78 6c69 6226 2334 353b 2667 cs_gmxlib-&g\n+00026a50: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00026a60: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00026a70: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00026b90: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00026bb0: 0a3c 6720 6964 3d22 6e6f 6465 3438 2220 ..module_src_\n+00026be0: 6772 6f6d 6163 735f 7369 6d64 3c2f 7469 gromacs_simd...simd......module_src_gr\n+00026da0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00026db0: 7263 6573 5f61 7768 2623 3435 3b26 6774 rces_awh->\n+00026dc0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00026dd0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio......module_src_gro\n+00026f40: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00026f50: 6365 735f 6177 6826 2334 353b 2667 743b ces_awh->\n+00026f60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00026f70: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random...\n+000270c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+00027140: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00027150: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+00027160: 5f61 7768 2623 3435 3b26 6774 3b6d 6f64 _awh->mod\n+00027170: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00027180: 7472 616a 6563 746f 7279 3c2f 7469 746c trajectory</titl\n+00027190: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000271a0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+000271b0: 6266 6266 2220 643d 224d 3435 322e 3838 bfbf\" d=\"M452.88\n+000271c0: 2c2d 3634 342e 3532 4334 3530 2e32 352c 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omacs_mdrunutili\n+00027770: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......module_src_prog\n-000278f0: 7261 6d73 5f6d 6472 756e 5f74 6573 7473 rams_mdrun_tests\n-00027900: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00027910: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n-00027920: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_pro\n-00027dd0: 6772 616d 735f 6d64 7275 6e5f 7465 7374 grams_mdrun_test\n-00027de0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00027df0: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n-00027e00: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware......m\n-00027fa0: 6f64 756c 655f 7372 635f 7072 6f67 7261 odule_src_progra\n-00027fb0: 6d73 5f6d 6472 756e 5f74 6573 7473 2623 ms_mdrun_tests&#\n-00027fc0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00027fd0: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-00027fe0: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline....\n-00028160: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-000281b0: 6720 6964 3d22 6564 6765 3238 3622 2063 g id=\"edge286\" c\n-000281c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_p\n-000281e0: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n-000281f0: 7374 7326 2334 353b 2667 743b 6d6f 6475 sts->modu\n-00028200: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n-00028210: 6e6c 696e 6568 656c 703c 2f74 6974 6c65 nlinehelp......mod\n-000283b0: 756c 655f 7372 635f 7072 6f67 7261 6d73 ule_src_programs\n-000283c0: 5f6d 6472 756e 5f74 6573 7473 2623 3435 _mdrun_tests-\n-000283d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000283e0: 6772 6f6d 6163 735f 6577 616c 643c 2f74 gromacs_ewald</t\n-000283f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00028400: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00028410: 2332 6363 6332 3822 2073 7472 6f6b 652d #2ccc28\" stroke-\n-00028420: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" 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Extend the coverage to the appending case.
\n
File expanded.cpp
\n
Add more tests as the expanded ensemble implementation gets more modular (#3848).
\n
File expandedensemble.cpp
\n
Extend the coverage to the appending case.
\n
Member findDevices ()
\n
: Check if errors do propagate in OpenCL as they do in CUDA and whether there is a mechanism to \"clear\" them.
\n-
Member fit_acf (int ncorr, int fitfn, const gmx_output_env_t *oenv, gmx_bool bVerbose, real tbeginfit, real tendfit, real dt, real c1[], real *fit)
\n+
Member fit_acf (int ncorr, int fitfn, const gmx_output_env_t *oenv, gmx_bool bVerbose, real tbeginfit, real tendfit, real dt, real c1[], real *fit)
\n
check parameters
\n
Member ftype_is_bonded_potential (int ftype)
\n
This function could go away when idef is not a big bucket of everything.
\n
Member ftypeIsListedPotential (int ftype)
\n
This function could go away when idef is not a big bucket of everything.
\n
Member getDeviceComputeUnitFactor (const DeviceInformation &deviceInfo)
\n
: Handled AMD RDNA?
\n@@ -477,15 +477,15 @@\n

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

\n

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

\n
\n
Struct gmx_hw_opt_t
\n
During mdrunner(), if the user has left any of these values at their defaults (which tends to mean \"choose automatically\"), then those values are over-written with the result of such automation. This creates problems for the subsequent code in knowing what was done, why, and reporting correctly to the user. Find a way to improve this.
\n
Struct gmx_multisim_t
\n
Change this to class
\n-
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\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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testmodule.cpp\n \n \n testmodule.h\n \n+ \n+ autocorr.cpp\n+ \n+ MODE\n+ \n+ \n+ \n+ \n+ \n+ enNorm\n+ \n+ \n+ enCos\n+ \n+ \n+ enSin\n+ \n+ \n+ bACFinit\n+ \n+ \n+ acf\n+ \n+ \n+ Leg\n+ \n+ \n+ low_do_four_core\n+ \n+ \n+ do_ac_core\n+ \n+ \n+ normalize_acf\n+ \n+ \n+ average_acf\n+ \n+ \n+ norm_and_scale_vectors\n+ \n+ \n+ dump_tmp\n+ \n+ \n+ do_four_core\n+ \n+ \n+ low_do_autocorr\n+ \n+ \n+ add_acf_pargs\n+ \n+ \n+ do_autocorr\n+ \n+ \n+ get_acfnout\n+ \n+ \n+ get_acffitfn\n+ \n+ \n+ \n+ autocorr.cpp\n+ \n \n autocorr.h\n \n eacNormal\n \n \n eacCos\n@@ -77396,98 +77462,14 @@\n \n cross_corr\n \n \n many_cross_corr\n \n \n- \n- expfit.cpp\n- \n- nfp_ffn\n- \n- \n- s_ffn\n- \n- \n- longs_ffn\n- \n- \n- lmcurves\n- \n- \n- effnNparams\n- \n- \n- effnDescription\n- \n- \n- sffn2effn\n- \n- \n- myexp\n- \n- \n- lmc_erffit\n- \n- \n- safe_exp\n- \n- \n- safe_expm1\n- \n- \n- lmc_exp_one_parm\n- \n- \n- lmc_exp_two_parm\n- \n- \n- lmc_exp_exp\n- \n- \n- lmc_exp_5_parm\n- \n- \n- lmc_exp_7_parm\n- \n- \n- lmc_exp_9_parm\n- \n- \n- lmc_pres_6_parm\n- \n- \n- lmc_vac_2_parm\n- \n- \n- lmc_errest_3_parm\n- \n- \n- fit_function\n- \n- \n- initiate_fit_params\n- \n- \n- extract_fit_params\n- \n- \n- print_chi2_params\n- \n- \n- do_lmfit\n- \n- \n- fit_acf\n- \n- \n- \n- expfit.cpp\n- \n \n expfit.h\n \n \n \n \n effnNONE\n@@ -77579,23 +77561,14 @@\n \n print_and_integrate\n \n \n evaluate_integral\n \n \n- \n- manyautocorrelation.cpp\n- \n- many_auto_correl\n- \n- \n- \n- manyautocorrelation.cpp\n- \n \n manyautocorrelation.h\n \n many_auto_correl\n \n \n \n@@ -77606,85 +77579,112 @@\n \n \n polynomials.h\n \n LegendreP\n \n \n- \n- autocorr.cpp\n- \n- MODE\n+ \n+ correlationdataset.cpp\n+ \n+ \n+ correlationdataset.h\n+ \n+ \n+ expfit.cpp\n+ \n+ nfp_ffn\n \n- \n- \n+ \n+ s_ffn\n \n- \n- enNorm\n+ \n+ longs_ffn\n \n- \n- enCos\n+ \n+ lmcurves\n \n- \n- enSin\n+ \n+ effnNparams\n \n- \n- bACFinit\n+ \n+ effnDescription\n \n- \n- acf\n+ \n+ sffn2effn\n \n- \n- Leg\n+ \n+ myexp\n \n- \n- low_do_four_core\n+ \n+ lmc_erffit\n \n- \n- do_ac_core\n+ \n+ safe_exp\n \n- \n- normalize_acf\n+ \n+ safe_expm1\n \n- \n- average_acf\n+ \n+ lmc_exp_one_parm\n \n- \n- norm_and_scale_vectors\n+ \n+ lmc_exp_two_parm\n \n- \n- dump_tmp\n+ \n+ lmc_exp_exp\n \n- \n- do_four_core\n+ \n+ lmc_exp_5_parm\n \n- \n- low_do_autocorr\n+ \n+ lmc_exp_7_parm\n \n- \n- add_acf_pargs\n+ \n+ lmc_exp_9_parm\n \n- \n- do_autocorr\n+ \n+ lmc_pres_6_parm\n \n- \n- get_acfnout\n+ \n+ lmc_vac_2_parm\n \n- \n- get_acffitfn\n+ \n+ lmc_errest_3_parm\n+ \n+ \n+ fit_function\n+ \n+ \n+ initiate_fit_params\n+ \n+ \n+ extract_fit_params\n+ \n+ \n+ print_chi2_params\n+ \n+ \n+ do_lmfit\n+ \n+ \n+ fit_acf\n \n \n- \n- autocorr.cpp\n+ \n+ expfit.cpp\n \n- \n- correlationdataset.cpp\n+ \n+ manyautocorrelation.cpp\n+ \n+ many_auto_correl\n+ \n \n- \n- correlationdataset.h\n+ \n+ manyautocorrelation.cpp\n \n \n atomdistribution.cpp\n \n numRanks\n \n \n@@ -78659,14 +78659,41 @@\n \n \n domdec_zones.cpp\n \n \n domdec_zones.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+ \n+ \n+ \n+ dump.h\n+ \n \n ga2la.cpp\n \n directListIsFaster\n \n \n \n@@ -78713,20 +78740,14 @@\n \n \n localatomsetdata.cpp\n \n \n localatomsetdata.h\n \n- \n- localatomsetmanager.cpp\n- \n- \n- localatomsetmanager.cpp\n- \n \n localatomsetmanager.h\n \n \n localtopology.cpp\n \n atomInMolblockFromGlobalAtomnr\n@@ -79082,14 +79103,20 @@\n \n \n haloexchange_mpi.cpp\n \n \n hashedmap.cpp\n \n+ \n+ localatomsetmanager.cpp\n+ \n+ \n+ localatomsetmanager.cpp\n+ \n \n utility.cpp\n \n dim2char\n \n \n make_tric_corr_matrix\n@@ -79097,35 +79124,71 @@\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 energyanalysisframe.h\n \n- \n- energyterm.h\n- \n- \n- ienergyanalysis.h\n- \n \n energyterm.cpp\n \n \n energyterm.cpp\n \n+ \n+ energyterm.h\n+ \n+ \n+ ienergyanalysis.h\n+ \n \n legacyenergy.cpp\n \n \n edsam.cpp\n \n t_edpar\n@@ -79373,101 +79436,14 @@\n \n \n long_range_correction.h\n \n ewald_LRcorrection\n \n \n- \n- pme.cpp\n- \n- gmxCacheLineSize\n- \n- \n- pme_gpu_supports_build\n- \n- \n- pme_gpu_supports_input\n- \n- \n- pme_gpu_mixed_mode_supports_input\n- \n- \n- pme_gpu_check_restrictions\n- \n- \n- pme_run_mode\n- \n- \n- pme_get_pinning_policy\n- \n- \n- setup_coordinate_communication\n- \n- \n- mult_up\n- \n- \n- estimate_pme_load_imbalance\n- \n- \n- init_overlap_comm\n- \n- \n- minimalPmeGridSize\n- \n- \n- numGridLinesForExtendedHaloRegion\n- \n- \n- getGridSpacingFromBox\n- \n- \n- gmx_pme_check_restrictions\n- \n- \n- initGrids\n- \n- \n- gmx_pme_init\n- \n- \n- gmx_pme_reinit\n- \n- \n- gmx_pme_calc_energy\n- \n- \n- calc_initial_lb_coeffs\n- \n- \n- calc_next_lb_coeffs\n- \n- \n- gmx_pme_do\n- \n- \n- parallel_3dfft_destroy\n- \n- \n- gmx_pme_destroy\n- \n- \n- gmx_pme_destroy\n- \n- \n- gmx_pme_reinit_atoms\n- \n- \n- gmx_pme_grid_matches\n- \n- \n- \n- pme.cpp\n- \n \n pme.h\n \n \n \n \n GMX_SUM_GRID_FORWARD\n@@ -81047,14 +81023,101 @@\n \n pmeSplineAndSpreadKernel\n \n \n \n pme_spread_sycl.h\n \n+ \n+ pme.cpp\n+ \n+ gmxCacheLineSize\n+ \n+ \n+ pme_gpu_supports_build\n+ \n+ \n+ pme_gpu_supports_input\n+ \n+ \n+ pme_gpu_mixed_mode_supports_input\n+ \n+ \n+ pme_gpu_check_restrictions\n+ \n+ \n+ pme_run_mode\n+ \n+ \n+ pme_get_pinning_policy\n+ \n+ \n+ setup_coordinate_communication\n+ \n+ \n+ mult_up\n+ \n+ \n+ estimate_pme_load_imbalance\n+ \n+ \n+ init_overlap_comm\n+ \n+ \n+ minimalPmeGridSize\n+ \n+ \n+ numGridLinesForExtendedHaloRegion\n+ \n+ \n+ getGridSpacingFromBox\n+ \n+ \n+ gmx_pme_check_restrictions\n+ \n+ \n+ initGrids\n+ \n+ \n+ gmx_pme_init\n+ \n+ \n+ gmx_pme_reinit\n+ \n+ \n+ gmx_pme_calc_energy\n+ \n+ \n+ calc_initial_lb_coeffs\n+ \n+ \n+ calc_next_lb_coeffs\n+ \n+ \n+ gmx_pme_do\n+ \n+ \n+ parallel_3dfft_destroy\n+ \n+ \n+ gmx_pme_destroy\n+ \n+ \n+ gmx_pme_destroy\n+ \n+ \n+ gmx_pme_reinit_atoms\n+ \n+ \n+ gmx_pme_grid_matches\n+ \n+ \n+ \n+ pme.cpp\n+ \n \n pmebsplinetest.cpp\n \n \n pmegathertest.cpp\n \n \n@@ -81089,41 +81152,14 @@\n \n \n calcgrid.h\n \n calcFftGrid\n \n \n- \n- fft.cpp\n- \n- gmx_many_fft_t\n- \n- \n- gmx_fft_init_many_1d\n- \n- \n- gmx_fft_init_many_1d_real\n- \n- \n- gmx_fft_many_1d\n- \n- \n- gmx_fft_many_1d_real\n- \n- \n- gmx_many_fft_destroy\n- \n- \n- gmx_fft_transpose_2d\n- \n- \n- \n- fft.cpp\n- \n \n fft.h\n \n gmx_fft_direction\n \n \n GMX_FFT_FORWARD\n@@ -81557,14 +81593,41 @@\n \n \n rocfft_common_utils.cpp\n \n \n rocfft_common_utils.h\n \n+ \n+ fft.cpp\n+ \n+ gmx_many_fft_t\n+ \n+ \n+ gmx_fft_init_many_1d\n+ \n+ \n+ gmx_fft_init_many_1d_real\n+ \n+ \n+ gmx_fft_many_1d\n+ \n+ \n+ gmx_fft_many_1d_real\n+ \n+ \n+ gmx_many_fft_destroy\n+ \n+ \n+ gmx_fft_transpose_2d\n+ \n+ \n+ \n+ fft.cpp\n+ \n \n fft_mpi.cpp\n \n \n checkpoint.h\n \n GMX_IGNORE_FSYNC_FAILURE_ENV\n@@ -81668,53 +81731,14 @@\n \n read_checkpoint_part_and_step\n \n \n read_checkpoint_simulation_part_and_filenames\n \n \n- \n- confio.cpp\n- \n- write_sto_conf_indexed\n- \n- \n- write_sto_conf\n- \n- \n- write_sto_conf_mtop\n- \n- \n- get_stx_coordnum\n- \n- \n- makeChainIdentifiersAfterTprReading\n- \n- \n- tpx_make_chain_identifiers\n- \n- \n- read_stx_conf\n- \n- \n- readConfAndAtoms\n- \n- \n- readConfAndTopology\n- \n- \n- read_tps_conf\n- \n- \n- \n- confio.cpp\n- \n- PrintTo\n- \n- \n \n enxio.cpp\n \n enx_version\n \n \n enx_block_id_name\n@@ -81947,119 +81971,14 @@\n \n get_espresso_coordnum\n \n \n write_espresso_conf_indexed\n \n \n- \n- filetypes.cpp\n- \n- NTRXS\n- \n- \n- NTRCOMPRESSED\n- \n- \n- NTROS\n- \n- \n- NTRNS\n- \n- \n- NSTOS\n- \n- \n- NSTXS\n- \n- \n- NTPSS\n- \n- \n- \n- \n- \n- eftASC\n- \n- \n- eftXDR\n- \n- \n- eftTNG\n- \n- \n- eftGEN\n- \n- \n- eftNR\n- \n- \n- trxs\n- \n- \n- trcompressed\n- \n- \n- tros\n- \n- \n- trns\n- \n- \n- stos\n- \n- \n- stxs\n- \n- \n- tpss\n- \n- \n- deffile\n- \n- \n- ftp2ext\n- \n- \n- ftp2ext_generic\n- \n- \n- ftp2ext_with_dot\n- \n- \n- ftp2generic_count\n- \n- \n- ftp2generic_list\n- \n- \n- ftp2desc\n- \n- \n- ftp_is_text\n- \n- \n- ftp_is_xdr\n- \n- \n- ftp2defnm\n- \n- \n- ftp2defopt\n- \n- \n- fn2ftp\n- \n- \n- fn2ftp\n- \n- \n- \n- filetypes.cpp\n- \n \n g96io.cpp\n \n CHAR_SHIFT\n \n \n read_g96_pos\n@@ -82763,122 +82682,14 @@\n \n xdr_xtc_get_last_frame_time\n \n \n xdr_xtc_get_last_frame_number\n \n \n- \n- matio.cpp\n- \n- NMAP\n- \n- \n- mapper\n- \n- \n- mk_matrix\n- \n- \n- done_matrix\n- \n- \n- searchcmap\n- \n- \n- getcmap\n- \n- \n- readcmap\n- \n- \n- printcmap\n- \n- \n- writecmap\n- \n- \n- fgetline\n- \n- \n- skipstr\n- \n- \n- line2string\n- \n- \n- findLabelInLine\n- \n- \n- read_xpm_entry\n- \n- \n- read_xpm_matrix\n- \n- \n- matrix2real\n- \n- \n- write_xpm_header\n- \n- \n- calc_nmid\n- \n- \n- write_xpm_map3\n- \n- \n- pr_simple_cmap\n- \n- \n- pr_discrete_cmap\n- \n- \n- write_xpm_map_split\n- \n- \n- write_xpm_map\n- \n- \n- writeXpmAxis\n- \n- \n- write_xpm_data\n- \n- \n- write_xpm_data3\n- \n- \n- write_xpm_data_split\n- \n- \n- write_xpm_m\n- \n- \n- write_xpm3\n- \n- \n- write_xpm3\n- \n- \n- write_xpm_split\n- \n- \n- write_xpm_split\n- \n- \n- write_xpm\n- \n- \n- write_xpm\n- \n- \n- \n- matio.cpp\n- \n \n matio.h\n \n MAT_SPATIAL_X\n \n \n MAT_SPATIAL_Y\n@@ -83201,20 +83012,14 @@\n \n gmx_md5_finish\n \n \n \n mrcdensitymap.h\n \n- \n- mrcdensitymapheader.cpp\n- \n- \n- mrcdensitymapheader.cpp\n- \n \n mrcdensitymapheader.h\n \n \n mrcserializer.h\n \n \n@@ -83378,14 +83183,89 @@\n \n gmx_conect_generate\n \n \n gmx_fprintf_pdb_atomline\n \n \n+ \n+ readinp.cpp\n+ \n+ read_inpfile\n+ \n+ \n+ flatKeyValueTreeFromInpFile\n+ \n+ \n+ sort_inp\n+ \n+ \n+ write_inpfile\n+ \n+ \n+ replace_inp_entry\n+ \n+ \n+ search_einp\n+ \n+ \n+ mark_einp_set\n+ \n+ \n+ get_einp\n+ \n+ \n+ get_eint\n+ \n+ \n+ get_eint\n+ \n+ \n+ get_eint64\n+ \n+ \n+ get_eint64\n+ \n+ \n+ get_ereal\n+ \n+ \n+ get_ereal\n+ \n+ \n+ get_estr\n+ \n+ \n+ get_estr\n+ \n+ \n+ get_eeenum\n+ \n+ \n+ get_eeenum\n+ \n+ \n+ get_eenum\n+ \n+ \n+ printStringNewline\n+ \n+ \n+ printStringNoNewline\n+ \n+ \n+ setStringEntry\n+ \n+ \n+ setStringEntry\n+ \n+ \n+ \n+ readinp.cpp\n+ \n \n readinp.h\n \n WriteMdpHeader\n \n \n no\n@@ -83462,157 +83342,289 @@\n \n setStringEntry\n \n \n \n rgb.h\n \n+ \n+ confio.cpp\n+ \n+ write_sto_conf_indexed\n+ \n+ \n+ write_sto_conf\n+ \n+ \n+ write_sto_conf_mtop\n+ \n+ \n+ get_stx_coordnum\n+ \n+ \n+ makeChainIdentifiersAfterTprReading\n+ \n+ \n+ tpx_make_chain_identifiers\n+ \n+ \n+ read_stx_conf\n+ \n+ \n+ readConfAndAtoms\n+ \n+ \n+ readConfAndTopology\n+ \n+ \n+ read_tps_conf\n+ \n+ \n+ \n+ confio.cpp\n+ \n+ PrintTo\n+ \n+ \n \n fileioxdrserializer.cpp\n \n \n filemd5.cpp\n \n- \n- mrcdensitymap.cpp\n- \n- \n- mrcdensitymap.cpp\n- \n- \n- mrcserializer.cpp\n- \n- \n- mrcserializer.cpp\n- \n- \n- readinp.cpp\n- \n- read_inpfile\n+ \n+ filetypes.cpp\n+ \n+ NTRXS\n \n- \n- flatKeyValueTreeFromInpFile\n+ \n+ NTRCOMPRESSED\n \n- \n- sort_inp\n+ \n+ NTROS\n \n- \n- write_inpfile\n+ \n+ NTRNS\n \n- \n- replace_inp_entry\n+ \n+ NSTOS\n \n- \n- search_einp\n+ \n+ NSTXS\n \n- \n- mark_einp_set\n+ \n+ NTPSS\n \n- \n- get_einp\n+ \n+ \n \n- \n- get_eint\n+ \n+ eftASC\n \n- \n- get_eint\n+ \n+ eftXDR\n \n- \n- get_eint64\n+ \n+ eftTNG\n \n- \n- get_eint64\n+ \n+ eftGEN\n \n- \n- get_ereal\n+ \n+ eftNR\n \n- \n- get_ereal\n+ \n+ trxs\n \n- \n- get_estr\n+ \n+ trcompressed\n \n- \n- get_estr\n+ \n+ tros\n \n- \n- get_eeenum\n+ \n+ trns\n \n- \n- get_eeenum\n+ \n+ stos\n \n- \n- get_eenum\n+ \n+ stxs\n \n- \n- printStringNewline\n+ \n+ tpss\n \n- \n- printStringNoNewline\n+ \n+ deffile\n \n- \n- setStringEntry\n+ \n+ ftp2ext\n \n- \n- setStringEntry\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- readinp.cpp\n- \n- \n- xvgio.cpp\n- \n- \n- timecontrol.cpp\n+ \n+ filetypes.cpp\n \n- \n- timecontrol.cpp\n- \n- timecontrol\n+ \n+ matio.cpp\n+ \n+ NMAP\n \n- \n- g_timeControlMutex\n+ \n+ mapper\n \n- \n- timeValue\n+ \n+ mk_matrix\n \n- \n- setTimeValue\n+ \n+ done_matrix\n \n- \n- unsetTimeValue\n+ \n+ searchcmap\n \n- \n- \n- timecontrol.h\n- \n- TimeControl\n+ \n+ getcmap\n \n- \n- Begin\n+ \n+ readcmap\n \n- \n- End\n+ \n+ printcmap\n \n- \n- Delta\n+ \n+ writecmap\n \n- \n- Count\n+ \n+ fgetline\n \n- \n- timeValue\n+ \n+ skipstr\n \n- \n- setTimeValue\n+ \n+ line2string\n \n- \n- unsetTimeValue\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+ mrcdensitymap.cpp\n+ \n+ \n+ mrcdensitymap.cpp\n+ \n+ \n+ mrcdensitymapheader.cpp\n+ \n+ \n+ mrcdensitymapheader.cpp\n+ \n+ \n+ mrcserializer.cpp\n+ \n+ \n+ mrcserializer.cpp\n \n \n tngio.cpp\n \n \n tngio.cpp\n \n@@ -83666,14 +83678,65 @@\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.cpp\n+ \n+ \n+ timecontrol.cpp\n+ \n+ timecontrol\n+ \n+ \n+ g_timeControlMutex\n+ \n+ \n+ timeValue\n+ \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.h\n \n gmx_tng_trajectory_t\n \n \n gmx_tng_open\n@@ -87551,62 +87614,14 @@\n \n process_tcaf\n \n \n gmx_tcaf\n \n \n- \n- gmx_traj.cpp\n- \n- NFILE\n- \n- \n- low_print_data\n- \n- \n- average_data\n- \n- \n- print_data\n- \n- \n- write_trx_x\n- \n- \n- make_legend\n- \n- \n- ekrot\n- \n- \n- ektrans\n- \n- \n- temp\n- \n- \n- remove_jump\n- \n- \n- write_pdb_bfac\n- \n- \n- update_histo\n- \n- \n- print_histo\n- \n- \n- gmx_traj\n- \n- \n- \n- gmx_traj.cpp\n- \n \n gmx_trjorder.cpp\n \n NFILE\n \n \n order\n@@ -88655,14 +88670,62 @@\n \n gmx_mindist\n \n \n \n gmx_mindist.cpp\n \n+ \n+ gmx_traj.cpp\n+ \n+ NFILE\n+ \n+ \n+ low_print_data\n+ \n+ \n+ average_data\n+ \n+ \n+ print_data\n+ \n+ \n+ write_trx_x\n+ \n+ \n+ make_legend\n+ \n+ \n+ ekrot\n+ \n+ \n+ ektrans\n+ \n+ \n+ temp\n+ \n+ \n+ remove_jump\n+ \n+ \n+ write_pdb_bfac\n+ \n+ \n+ update_histo\n+ \n+ \n+ print_histo\n+ \n+ \n+ gmx_traj\n+ \n+ \n+ \n+ gmx_traj.cpp\n+ \n \n thermochemistry.cpp\n \n eigenvalueToFrequency\n \n \n calcZeroPointEnergy\n@@ -88796,14 +88859,53 @@\n \n opt2fn_main\n \n \n gmx_fatal_collective\n \n \n+ \n+ nb_free_energy.h\n+ \n+ gmx_nb_free_energy_kernel\n+ \n+ \n+ \n+ nb_softcore.h\n+ \n+ quadraticApproximationCoulomb\n+ \n+ \n+ reactionFieldQuadraticPotential\n+ \n+ \n+ ewaldQuadraticPotential\n+ \n+ \n+ lennardJonesQuadraticPotential\n+ \n+ \n+ \n+ nonbonded.h\n+ \n+ GMX_NONBONDED_DO_FORCE\n+ \n+ \n+ GMX_NONBONDED_DO_SHIFTFORCE\n+ \n+ \n+ GMX_NONBONDED_DO_FOREIGNLAMBDA\n+ \n+ \n+ GMX_NONBONDED_DO_POTENTIAL\n+ \n+ \n+ GMX_NONBONDED_DO_SR\n+ \n+ \n \n nb_free_energy.cpp\n \n STATE_A\n \n \n STATE_B\n@@ -88913,53 +89015,14 @@\n \n gmx_nb_free_energy_kernel\n \n \n \n nb_free_energy.cpp\n \n- \n- nb_free_energy.h\n- \n- gmx_nb_free_energy_kernel\n- \n- \n- \n- nb_softcore.h\n- \n- quadraticApproximationCoulomb\n- \n- \n- reactionFieldQuadraticPotential\n- \n- \n- ewaldQuadraticPotential\n- \n- \n- lennardJonesQuadraticPotential\n- \n- \n- \n- nonbonded.h\n- \n- GMX_NONBONDED_DO_FORCE\n- \n- \n- GMX_NONBONDED_DO_SHIFTFORCE\n- \n- \n- GMX_NONBONDED_DO_FOREIGNLAMBDA\n- \n- \n- GMX_NONBONDED_DO_POTENTIAL\n- \n- \n- GMX_NONBONDED_DO_SR\n- \n- \n \n nrnb.cpp\n \n nbdata\n \n \n pr_two\n@@ -89501,44 +89564,14 @@\n \n \n calch.h\n \n calc_h_pos\n \n \n- \n- convparm.cpp\n- \n- round_check\n- \n- \n- set_ljparams\n- \n- \n- assign_param\n- \n- \n- enter_params\n- \n- \n- append_interaction\n- \n- \n- enter_function\n- \n- \n- shouldConvertInteractionType\n- \n- \n- convertInteractionsOfType\n- \n- \n- \n- convparm.cpp\n- \n \n convparm.h\n \n shouldConvertInteractionType\n \n \n convertInteractionsOfType\n@@ -89678,32 +89711,14 @@\n \n \n gen_ad.h\n \n gen_pad\n \n \n- \n- gen_maxwell_velocities.cpp\n- \n- low_mspeed\n- \n- \n- maxwell_speed\n- \n- \n- calc_cm\n- \n- \n- stop_cm\n- \n- \n- \n- gen_maxwell_velocities.cpp\n- \n \n gen_maxwell_velocities.h\n \n maxwell_speed\n \n \n stop_cm\n@@ -89852,29 +89867,14 @@\n \n do_vsites\n \n \n do_h_mass\n \n \n- \n- genconf.cpp\n- \n- NFILE\n- \n- \n- rand_rot\n- \n- \n- gmx_genconf\n- \n- \n- \n- genconf.cpp\n- \n \n genconf.h\n \n gmx_genconf\n \n \n \n@@ -90062,26 +90062,23 @@\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.cpp\n+ \n+ \n+ gpp_bond_atomtype.cpp\n+ \n \n gpp_bond_atomtype.h\n \n \n gpp_nextnb.cpp\n \n prints\n@@ -90317,50 +90314,14 @@\n \n \n hizzie.h\n \n set_histp\n \n \n- \n- insert_molecules.cpp\n- \n- RotationType\n- \n- \n- XYZ\n- \n- \n- Z\n- \n- \n- None\n- \n- \n- Count\n- \n- \n- c_rotationTypeNames\n- \n- \n- center_molecule\n- \n- \n- generate_trial_conf\n- \n- \n- isInsertionAllowed\n- \n- \n- insert_mols\n- \n- \n- \n- insert_molecules.cpp\n- \n \n insert_molecules.h\n \n \n makeexclusiondistances.cpp\n \n makeExclusionDistances\n@@ -90368,20 +90329,14 @@\n \n \n makeexclusiondistances.h\n \n makeExclusionDistances\n \n \n- \n- massrepartitioning.cpp\n- \n- \n- massrepartitioning.cpp\n- \n \n massrepartitioning.h\n \n \n nm2type.cpp\n \n prev\n@@ -90434,20 +90389,14 @@\n \n \n notset.h\n \n NOTSET\n \n \n- \n- pdb2gmx.cpp\n- \n- \n- pdb2gmx.cpp\n- \n \n pdb2gmx.h\n \n \n pdb2top.cpp\n \n NUM_CMAP_ATOMS\n@@ -90974,53 +90923,14 @@\n \n readResidueDatabase\n \n \n print_resall\n \n \n- \n- solvate.cpp\n- \n- NFILE\n- \n- \n- sort_molecule\n- \n- \n- rm_res_pbc\n- \n- \n- replicateSolventBox\n- \n- \n- removeSolventBoxOverlap\n- \n- \n- removeSolventOutsideShell\n- \n- \n- removeSolventOverlappingWithSolute\n- \n- \n- removeExtraSolventMolecules\n- \n- \n- add_solv\n- \n- \n- update_top\n- \n- \n- gmx_solvate\n- \n- \n- \n- solvate.cpp\n- \n \n solvate.h\n \n gmx_solvate\n \n \n \n@@ -91109,14 +91019,44 @@\n \n filter_ter\n \n \n choose_ter\n \n \n+ \n+ convparm.cpp\n+ \n+ round_check\n+ \n+ \n+ set_ljparams\n+ \n+ \n+ assign_param\n+ \n+ \n+ enter_params\n+ \n+ \n+ append_interaction\n+ \n+ \n+ enter_function\n+ \n+ \n+ shouldConvertInteractionType\n+ \n+ \n+ convertInteractionsOfType\n+ \n+ \n+ \n+ convparm.cpp\n+ \n \n editconf.cpp\n \n NPA\n \n \n NFILE\n@@ -91157,14 +91097,47 @@\n \n gmx_editconf\n \n \n \n editconf.cpp\n \n+ \n+ gen_maxwell_velocities.cpp\n+ \n+ low_mspeed\n+ \n+ \n+ maxwell_speed\n+ \n+ \n+ calc_cm\n+ \n+ \n+ stop_cm\n+ \n+ \n+ \n+ gen_maxwell_velocities.cpp\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 genion.cpp\n \n NFILE\n \n \n groupsCloserThanCutoffWithPbc\n@@ -91205,44 +91178,113 @@\n \n gmx_genrestr\n \n \n \n genrestr.cpp\n \n- \n- gpp_bond_atomtype.cpp\n+ \n+ gpp_atomtype.cpp\n+ \n+ search_atomtypes\n+ \n \n- \n- gpp_bond_atomtype.cpp\n+ \n+ gpp_atomtype.cpp\n \n \n grompp_directives.cpp\n \n- \n- tomorse.cpp\n- \n- read_dissociation_energies\n+ \n+ insert_molecules.cpp\n+ \n+ RotationType\n \n- \n- nequal\n+ \n+ XYZ\n \n- \n- search_e_diss\n+ \n+ Z\n \n- \n- convert_harmonics\n+ \n+ None\n+ \n+ \n+ Count\n+ \n+ \n+ c_rotationTypeNames\n+ \n+ \n+ center_molecule\n+ \n+ \n+ generate_trial_conf\n+ \n+ \n+ isInsertionAllowed\n+ \n+ \n+ insert_mols\n \n \n- \n- tomorse.h\n- \n- convert_harmonics\n+ \n+ insert_molecules.cpp\n+ \n+ \n+ massrepartitioning.cpp\n+ \n+ \n+ massrepartitioning.cpp\n+ \n+ \n+ pdb2gmx.cpp\n+ \n+ \n+ pdb2gmx.cpp\n+ \n+ \n+ solvate.cpp\n+ \n+ NFILE\n+ \n+ \n+ sort_molecule\n+ \n+ \n+ rm_res_pbc\n+ \n+ \n+ replicateSolventBox\n+ \n+ \n+ removeSolventBoxOverlap\n+ \n+ \n+ removeSolventOutsideShell\n+ \n+ \n+ removeSolventOverlappingWithSolute\n+ \n+ \n+ removeExtraSolventMolecules\n+ \n+ \n+ add_solv\n+ \n+ \n+ update_top\n+ \n+ \n+ gmx_solvate\n \n \n+ \n+ solvate.cpp\n+ \n \n topdirs.cpp\n \n \n topdirs.cpp\n \n DeprecatedDirectives\n@@ -91295,14 +91337,35 @@\n \n DS_Search\n \n \n DS_Check_Order\n \n \n+ \n+ tomorse.cpp\n+ \n+ read_dissociation_energies\n+ \n+ \n+ nequal\n+ \n+ \n+ search_e_diss\n+ \n+ \n+ convert_harmonics\n+ \n+ \n+ \n+ tomorse.h\n+ \n+ convert_harmonics\n+ \n+ \n \n topdirs.h\n \n Directive\n \n \n d_defaults\n@@ -91874,14 +91937,20 @@\n \n \n xlate.h\n \n rename_atoms\n \n \n+ \n+ clfftinitializer.cpp\n+ \n+ \n+ clfftinitializer.cpp\n+ \n \n clfftinitializer.h\n \n \n device_context.cpp\n \n \n@@ -92456,20 +92525,14 @@\n \n prepareGpuKernelArguments\n \n \n launchGpuKernel\n \n \n- \n- hostallocator.cpp\n- \n- \n- hostallocator.cpp\n- \n \n hostallocator.h\n \n \n nvshmem_utils.cpp\n \n \n@@ -92606,20 +92669,14 @@\n \n subGroupBarrier\n \n \n \n syclutils.h\n \n- \n- clfftinitializer.cpp\n- \n- \n- clfftinitializer.cpp\n- \n \n device_availability.cpp\n \n \n device_buffer.cpp\n \n \n@@ -92642,14 +92699,20 @@\n \n \n devicetransfers_sycl.cpp\n \n \n gpueventsynchronizer.cpp\n \n+ \n+ hostallocator.cpp\n+ \n+ \n+ hostallocator.cpp\n+ \n \n nvshmem_test.cpp\n \n \n pinnedmemorychecker.cpp\n \n \n@@ -93284,20 +93347,14 @@\n \n \n device_management_sycl_intel_device_ids.h\n \n getIntelHardwareVersionFromPciExpressID\n \n \n- \n- hardwaretopology.cpp\n- \n- \n- hardwaretopology.cpp\n- \n \n hardwaretopology.h\n \n \n hw_info.h\n \n ThreadAffinity\n@@ -93380,14 +93437,20 @@\n \n doubleCheckGpuAwareMpiWillWork\n \n \n \n device_management.cpp\n \n+ \n+ hardwaretopology.cpp\n+ \n+ \n+ hardwaretopology.cpp\n+ \n \n mockhardwaretopology.cpp\n \n \n imd.cpp\n \n \n@@ -93440,14 +93503,35 @@\n \n eigensolver\n \n \n sparse_eigensolver\n \n \n+ \n+ matrix.h\n+ \n+ alloc_matrix\n+ \n+ \n+ free_matrix\n+ \n+ \n+ matrix_multiply\n+ \n+ \n+ matrix_invert\n+ \n+ \n+ multi_regression\n+ \n+ \n+ \n+ matrix.h\n+ \n \n sparsematrix.h\n \n gmx_sparsematrix_entry_t\n \n \n gmx_sparsematrix_t\n@@ -93470,14 +93554,44 @@\n \n gmx_sparsematrix_compress\n \n \n gmx_sparsematrix_vector_multiply\n \n \n+ \n+ matrix.cpp\n+ \n+ DEBUG_MATRIX\n+ \n+ \n+ alloc_matrix\n+ \n+ \n+ free_matrix\n+ \n+ \n+ matrix_multiply\n+ \n+ \n+ dump_matrix\n+ \n+ \n+ matrix_invert\n+ \n+ \n+ multi_regression\n+ \n+ \n+ \n+ matrix.cpp\n+ \n+ \n+ matrix.cpp\n+ \n \n sparsematrix.cpp\n \n gmx_sparsematrix_init\n \n \n gmx_sparsematrix_destroy\n@@ -93497,32 +93611,14 @@\n \n gmx_sparsematrix_compress\n \n \n gmx_sparsematrix_vector_multiply\n \n \n- \n- bonded.cpp\n- \n- c_bondedKernelFlavorStrings\n- \n- \n- cmap_dihs\n- \n- \n- calculateSimpleBond\n- \n- \n- nrnbIndex\n- \n- \n- \n- bonded.cpp\n- \n \n bonded.h\n \n BondedKernelFlavor\n \n \n ForcesSimdWhenAvailable\n@@ -93749,41 +93845,14 @@\n \n print_orires_log\n \n \n orires\n \n \n- \n- pairs.cpp\n- \n- warning_rlimit\n- \n- \n- evaluate_single\n- \n- \n- sixthRoot\n- \n- \n- free_energy_evaluate_single\n- \n- \n- do_pairs_general\n- \n- \n- do_pairs_simple\n- \n- \n- do_pairs\n- \n- \n- \n- pairs.cpp\n- \n \n pairs.h\n \n do_pairs\n \n \n \n@@ -93818,74 +93887,74 @@\n \n compute_factors_restrdihs\n \n \n compute_factors_cbtdihs\n \n \n- \n- position_restraints.cpp\n- \n- posres_wrapper\n+ \n+ bonded.cpp\n+ \n+ c_bondedKernelFlavorStrings\n \n- \n- posres_wrapper_lambda\n+ \n+ cmap_dihs\n \n- \n- fbposres_wrapper\n+ \n+ calculateSimpleBond\n+ \n+ \n+ nrnbIndex\n \n \n- \n- position_restraints.cpp\n+ \n+ bonded.cpp\n \n- \n- utilities.h\n- \n- MathOptimization\n- \n- \n- Safe\n- \n- \n- Unsafe\n+ \n+ pairs.cpp\n+ \n+ warning_rlimit\n \n- \n- gmx_within_tol\n+ \n+ evaluate_single\n \n- \n- gmx_numzero\n+ \n+ sixthRoot\n \n- \n- check_int_multiply_for_overflow\n+ \n+ free_energy_evaluate_single\n \n- \n- gmx_feenableexcept\n+ \n+ do_pairs_general\n \n- \n- gmx_fedisableexcept\n+ \n+ do_pairs_simple\n \n- \n- gmxShouldEnableFPExceptions\n+ \n+ do_pairs\n \n \n- \n- utilities.h\n- \n- ftypeIsListedPotential\n+ \n+ pairs.cpp\n+ \n+ \n+ position_restraints.cpp\n+ \n+ posres_wrapper\n \n- \n- ftype_is_bonded_potential\n+ \n+ posres_wrapper_lambda\n \n- \n- \n- utilities.h\n- \n- genQmmmIndices\n+ \n+ fbposres_wrapper\n \n \n+ \n+ position_restraints.cpp\n+ \n \n 3dtransforms.cpp\n \n N\n \n \n gmx_mat4_copy\n@@ -93947,25 +94016,19 @@\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+ gausstransform.cpp\n \n- \n- functions.cpp\n+ \n+ gausstransform.cpp\n \n \n 3dtransforms.h\n \n WW\n \n \n@@ -94052,35 +94115,14 @@\n \n operator!=\n \n \n \n invertmatrix.h\n \n- \n- matrix.h\n- \n- alloc_matrix\n- \n- \n- free_matrix\n- \n- \n- matrix_multiply\n- \n- \n- matrix_invert\n- \n- \n- multi_regression\n- \n- \n- \n- matrix.h\n- \n \n multidimarray.h\n \n \n neldermead.h\n \n \n@@ -94139,20 +94181,14 @@\n \n pr_rvecs\n \n \n prRVecs\n \n \n- \n- neldermead.cpp\n- \n- \n- neldermead.cpp\n- \n \n nrjac.cpp\n \n do_rotate\n \n \n jacobi\n@@ -94163,20 +94199,14 @@\n \n jacobi\n \n \n m_inv_gen\n \n \n- \n- optimization.cpp\n- \n- \n- optimization.cpp\n- \n \n arrayrefwithpadding.cpp\n \n \n boxmatrix.cpp\n \n \n@@ -94193,95 +94223,56 @@\n \n \n densityfit.cpp\n \n \n dofit.cpp\n \n- \n- gausstransform.cpp\n+ \n+ exponentialmovingaverage.cpp\n \n- \n- gausstransform.cpp\n+ \n+ exponentialmovingaverage.cpp\n+ \n+ \n+ functions.cpp\n+ \n+ \n+ functions.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- \n- \n- free_matrix\n- \n- \n- matrix_multiply\n- \n- \n- dump_matrix\n- \n- \n- matrix_invert\n- \n- \n- multi_regression\n- \n+ \n+ multidimarray.cpp\n \n- \n- matrix.cpp\n+ \n+ neldermead.cpp\n \n- \n- matrix.cpp\n+ \n+ neldermead.cpp\n \n- \n- multidimarray.cpp\n+ \n+ optimization.cpp\n+ \n+ \n+ optimization.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@@ -94559,23 +94550,14 @@\n \n \n compute_io.h\n \n compute_io\n \n \n- \n- constr.cpp\n- \n- \n- constr.cpp\n- \n- PrintTo\n- \n- \n \n constr.h\n \n \n constraint_gpu_helpers.cpp\n \n countCoupled\n@@ -94946,20 +94928,14 @@\n \n accumulatePotentialEnergies\n \n \n accumulateKineticLambdaComponents\n \n \n- \n- energydrifttracker.cpp\n- \n- \n- energydrifttracker.cpp\n- \n \n energydrifttracker.h\n \n \n energyoutput.h\n \n \n@@ -95114,56 +95090,14 @@\n \n cutoff_inf\n \n \n init_forcerec\n \n \n- \n- forcerec.h\n- \n- makeNonBondedParameterLists\n- \n- \n- makeLJPmeC6GridCorrectionParameters\n- \n- \n- forcerec_set_ranges\n- \n- \n- init_interaction_const_tables\n- \n- \n- init_forcerec\n- \n- \n- \n- forcerec.h\n- \n- GMX_CUTOFF_INF\n- \n- \n- C6\n- \n- \n- C12\n- \n- \n- BHAMC\n- \n- \n- BHAMA\n- \n- \n- BHAMB\n- \n- \n- cutoff_inf\n- \n- \n \n freeenergyparameters.h\n \n \n gmx_omp_nthreads.cpp\n \n modth\n@@ -95876,20 +95810,14 @@\n \n \n rf_util.h\n \n calc_rffac\n \n \n- \n- settle.cpp\n- \n- \n- settle.cpp\n- \n \n settle.h\n \n \n settle_gpu.cpp\n \n \n@@ -95993,20 +95921,14 @@\n \n gmx_got_usr_signal\n \n \n \n sim_util.cpp\n \n- \n- simulationsignal.cpp\n- \n- \n- simulationsignal.cpp\n- \n \n simulationsignal.h\n \n \n \n \n eglsCHKPT\n@@ -96104,14 +96026,23 @@\n \n f_calc_vir\n \n \n \n calcvir.cpp\n \n+ \n+ constr.cpp\n+ \n+ \n+ constr.cpp\n+ \n+ PrintTo\n+ \n+ \n \n constrtestdata.cpp\n \n \n constrtestdata.h\n \n \n@@ -96152,14 +96083,20 @@\n \n pr_ebin\n \n \n \n ebin.cpp\n \n+ \n+ energydrifttracker.cpp\n+ \n+ \n+ energydrifttracker.cpp\n+ \n \n energyoutput.cpp\n \n conrmsd_nm\n \n \n boxs_nm\n@@ -96290,14 +96227,20 @@\n \n \n mdgpugraph.cpp\n \n \n parrinellorahman.cpp\n \n+ \n+ settle.cpp\n+ \n+ \n+ settle.cpp\n+ \n \n settletestdata.cpp\n \n \n settletestdata.h\n \n \n@@ -96308,20 +96251,32 @@\n \n GPU_SETTLE_SUPPORTED\n \n \n \n settletestrunners_gpu.cpp\n \n+ \n+ simulationsignal.cpp\n+ \n+ \n+ simulationsignal.cpp\n+ \n \n updategroups.cpp\n \n \n updategroups.cpp\n \n+ \n+ updategroupscog.cpp\n+ \n+ \n+ updategroupscog.cpp\n+ \n \n watersystem.h\n \n \n tgroup.cpp\n \n sum_ekin\n@@ -96536,20 +96491,14 @@\n \n integrateVVSecondStep\n \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@@ -96968,20 +96917,14 @@\n \n \n awh_history.h\n \n \n awh_params.h\n \n- \n- checkpointdata.cpp\n- \n- \n- checkpointdata.cpp\n- \n \n checkpointdata.h\n \n \n commrec.cpp\n \n \n@@ -97109,14 +97052,56 @@\n \n \n forcebuffers.h\n \n \n forceoutput.h\n \n+ \n+ forcerec.h\n+ \n+ makeNonBondedParameterLists\n+ \n+ \n+ makeLJPmeC6GridCorrectionParameters\n+ \n+ \n+ forcerec_set_ranges\n+ \n+ \n+ init_interaction_const_tables\n+ \n+ \n+ init_forcerec\n+ \n+ \n+ \n+ forcerec.h\n+ \n+ GMX_CUTOFF_INF\n+ \n+ \n+ C6\n+ \n+ \n+ C12\n+ \n+ \n+ BHAMC\n+ \n+ \n+ BHAMA\n+ \n+ \n+ BHAMB\n+ \n+ \n+ cutoff_inf\n+ \n+ \n \n group.cpp\n \n \n group.h\n \n GID\n@@ -97739,14 +97724,20 @@\n \n \n swaphistory.h\n \n swaphistory_t\n \n \n+ \n+ checkpointdata.cpp\n+ \n+ \n+ checkpointdata.cpp\n+ \n \n enerdata.cpp\n \n \n forcebuffers.cpp\n \n \n@@ -97775,14 +97766,86 @@\n \n \n communicator.h\n \n \n communicator_stub.cpp\n \n+ \n+ utilities.cpp\n+ \n+ gmx_within_tol\n+ \n+ \n+ gmx_numzero\n+ \n+ \n+ check_int_multiply_for_overflow\n+ \n+ \n+ gmx_feenableexcept\n+ \n+ \n+ gmx_fedisableexcept\n+ \n+ \n+ gmxShouldEnableFPExceptions\n+ \n+ \n+ \n+ utilities.cpp\n+ \n+ genQmmmIndices\n+ \n+ \n+ \n+ utilities.h\n+ \n+ MathOptimization\n+ \n+ \n+ Safe\n+ \n+ \n+ Unsafe\n+ \n+ \n+ gmx_within_tol\n+ \n+ \n+ gmx_numzero\n+ \n+ \n+ check_int_multiply_for_overflow\n+ \n+ \n+ gmx_feenableexcept\n+ \n+ \n+ gmx_fedisableexcept\n+ \n+ \n+ gmxShouldEnableFPExceptions\n+ \n+ \n+ \n+ utilities.h\n+ \n+ ftypeIsListedPotential\n+ \n+ \n+ ftype_is_bonded_potential\n+ \n+ \n+ \n+ utilities.h\n+ \n+ genQmmmIndices\n+ \n+ \n \n andersentemperaturecoupling.cpp\n \n \n andersentemperaturecoupling.h\n \n \n@@ -99218,56 +99281,56 @@\n \n \n testsystem.cpp\n \n \n testsystem.h\n \n- \n- helpformat.cpp\n- \n- \n- helpformat.cpp\n- \n \n helpformat.h\n \n \n helpmanager.h\n \n \n helptopic.cpp\n \n \n helptopic.h\n \n- \n- helpwritercontext.cpp\n- \n- \n- helpwritercontext.cpp\n- \n \n helpwritercontext.h\n \n \n ihelptopic.h\n \n \n rstparser.cpp\n \n \n rstparser.h\n \n+ \n+ helpformat.cpp\n+ \n+ \n+ helpformat.cpp\n+ \n \n helpmanager.cpp\n \n \n helpmanager.cpp\n \n+ \n+ helpwritercontext.cpp\n+ \n+ \n+ helpwritercontext.cpp\n+ \n \n mock_helptopic.cpp\n \n \n mock_helptopic.h\n \n \n@@ -99293,20 +99356,14 @@\n \n \n behaviorcollection.cpp\n \n \n behaviorcollection.h\n \n- \n- filenameoptionmanager.cpp\n- \n- \n- filenameoptionmanager.cpp\n- \n \n filenameoptionstorage.h\n \n \n isectionstorage.h\n \n \n@@ -99314,20 +99371,14 @@\n \n \n options.cpp\n \n \n options_impl.h\n \n- \n- optionsassigner.cpp\n- \n- \n- optionsassigner.cpp\n- \n \n optionsassigner.h\n \n \n optionsection.cpp\n \n \n@@ -99350,32 +99401,44 @@\n \n \n filenameoption.cpp\n \n \n filenameoption.cpp\n \n+ \n+ filenameoptionmanager.cpp\n+ \n+ \n+ filenameoptionmanager.cpp\n+ \n \n option.cpp\n \n- \n- repeatingsection.cpp\n+ \n+ optionsassigner.cpp\n \n- \n- timeunitmanager.cpp\n+ \n+ optionsassigner.cpp\n \n- \n- timeunitmanager.cpp\n+ \n+ repeatingsection.cpp\n \n \n treesupport.cpp\n \n \n treesupport.cpp\n \n+ \n+ timeunitmanager.cpp\n+ \n+ \n+ timeunitmanager.cpp\n+ \n \n treesupport.h\n \n \n valueconverter.h\n \n \n@@ -99542,14 +99605,71 @@\n \n gmx_rmpbc_trxfr\n \n \n rm_gropbc\n \n \n+ \n+ pbc_simd.cpp\n+ \n+ set_pbc_simd\n+ \n+ \n+ \n+ pbcmethods.cpp\n+ \n+ calc_pbc_cluster\n+ \n+ \n+ put_molecule_com_in_box\n+ \n+ \n+ put_residue_com_in_box\n+ \n+ \n+ center_x\n+ \n+ \n+ \n+ rmpbc.cpp\n+ \n+ gmx_rmpbc_get_graph\n+ \n+ \n+ gmx_rmpbc_init\n+ \n+ \n+ gmx_rmpbc_init\n+ \n+ \n+ gmx_rmpbc_done\n+ \n+ \n+ gmx_rmpbc_ePBC\n+ \n+ \n+ gmx_rmpbc_apply\n+ \n+ \n+ gmx_rmpbc_copy\n+ \n+ \n+ gmx_rmpbc_trxfr\n+ \n+ \n+ rm_gropbc\n+ \n+ \n+ \n+ com.cpp\n+ \n+ \n+ com.cpp\n+ \n \n mshift.cpp\n \n GCHECK\n \n \n mk_igraph\n@@ -99755,71 +99875,14 @@\n \n setBoxDeformationRate\n \n \n \n pbc.cpp\n \n- \n- pbc_simd.cpp\n- \n- set_pbc_simd\n- \n- \n- \n- pbcmethods.cpp\n- \n- calc_pbc_cluster\n- \n- \n- put_molecule_com_in_box\n- \n- \n- put_residue_com_in_box\n- \n- \n- center_x\n- \n- \n- \n- rmpbc.cpp\n- \n- gmx_rmpbc_get_graph\n- \n- \n- gmx_rmpbc_init\n- \n- \n- gmx_rmpbc_init\n- \n- \n- gmx_rmpbc_done\n- \n- \n- gmx_rmpbc_ePBC\n- \n- \n- gmx_rmpbc_apply\n- \n- \n- gmx_rmpbc_copy\n- \n- \n- gmx_rmpbc_trxfr\n- \n- \n- rm_gropbc\n- \n- \n- \n- com.cpp\n- \n- \n- com.cpp\n- \n \n pbcenums.cpp\n \n \n pbcenums.cpp\n \n \n@@ -100532,146 +100595,14 @@\n \n _gmx_sel_evaluate_and\n \n \n _gmx_sel_evaluate_or\n \n \n- \n- indexutil.cpp\n- \n- gmx_ana_indexgrps_init\n- \n- \n- gmx_ana_indexgrps_free\n- \n- \n- gmx_ana_indexgrps_extract\n- \n- \n- gmx_ana_indexgrps_find\n- \n- \n- gmx_ana_indexgrps_print\n- \n- \n- gmx_ana_index_reserve\n- \n- \n- gmx_ana_index_squeeze\n- \n- \n- gmx_ana_index_clear\n- \n- \n- gmx_ana_index_set\n- \n- \n- gmx_ana_index_init_simple\n- \n- \n- gmx_ana_index_deinit\n- \n- \n- gmx_ana_index_copy\n- \n- \n- gmx_ana_index_dump\n- \n- \n- gmx_ana_index_get_max_index\n- \n- \n- gmx_ana_index_check_sorted\n- \n- \n- gmx_ana_index_check_range\n- \n- \n- gmx_ana_index_sort\n- \n- \n- gmx_ana_index_remove_duplicates\n- \n- \n- gmx_ana_index_equals\n- \n- \n- gmx_ana_index_contains\n- \n- \n- gmx_ana_index_intersection\n- \n- \n- gmx_ana_index_difference\n- \n- \n- gmx_ana_index_difference_size\n- \n- \n- gmx_ana_index_partition\n- \n- \n- gmx_ana_index_union\n- \n- \n- gmx_ana_index_union_unsorted\n- \n- \n- gmx_ana_index_merge\n- \n- \n- next_group_index\n- \n- \n- gmx_ana_index_make_block\n- \n- \n- gmx_ana_index_has_full_blocks\n- \n- \n- gmx_ana_index_has_full_ablocks\n- \n- \n- is_at_residue_boundary\n- \n- \n- gmx_ana_index_has_complete_elems\n- \n- \n- gmx_ana_indexmap_clear\n- \n- \n- gmx_ana_indexmap_reserve\n- \n- \n- gmx_ana_indexmap_init\n- \n- \n- gmx_ana_indexmap_init_orgid_group\n- \n- \n- gmx_ana_indexmap_set_static\n- \n- \n- gmx_ana_indexmap_copy\n- \n- \n- set_atoms\n- \n- \n- gmx_ana_indexmap_update\n- \n- \n- gmx_ana_indexmap_deinit\n- \n- \n- \n- indexutil.cpp\n- \n \n keywords.h\n \n sm_compare\n \n \n sm_keyword_int\n@@ -100760,20 +100691,14 @@\n \n _gmx_sel_mempool_alloc_group\n \n \n _gmx_sel_mempool_free_group\n \n \n- \n- nbsearch.cpp\n- \n- \n- nbsearch.cpp\n- \n \n params.cpp\n \n gmx_ana_selparam_find\n \n \n convert_value\n@@ -102407,14 +102332,152 @@\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+ nbsearch.cpp\n+ \n+ \n+ nbsearch.cpp\n+ \n \n poscalc.cpp\n \n index_type_for_poscalc\n \n \n set_poscalc_maxindex\n@@ -102629,14 +102692,50 @@\n \n \n scalar_math.h\n \n \n scalar_util.h\n \n+ \n+ simd_math.h\n+ \n+ \n+ simd_memory.h\n+ \n+ \n+ vector_operations.h\n+ \n+ \n+ base.cpp\n+ \n+ \n+ base.h\n+ \n+ GMX_SIMD_ACCURACY_BITS_REAL\n+ \n+ \n+ \n+ bootstrap_loadstore.cpp\n+ \n+ \n+ data.h\n+ \n+ \n+ scalar.cpp\n+ \n+ \n+ scalar_math.cpp\n+ \n+ \n+ scalar_util.cpp\n+ \n+ \n+ simd.cpp\n+ \n \n simd.h\n \n GMX_SIMD_HAVE_REAL\n \n \n GMX_SIMD_REAL_WIDTH\n@@ -102677,50 +102776,14 @@\n \n GMX_SIMD4N_REAL_WIDTH\n \n \n \n simd.h\n \n- \n- simd_math.h\n- \n- \n- simd_memory.h\n- \n- \n- vector_operations.h\n- \n- \n- base.cpp\n- \n- \n- base.h\n- \n- GMX_SIMD_ACCURACY_BITS_REAL\n- \n- \n- \n- bootstrap_loadstore.cpp\n- \n- \n- data.h\n- \n- \n- scalar.cpp\n- \n- \n- scalar_math.cpp\n- \n- \n- scalar_util.cpp\n- \n- \n- simd.cpp\n- \n \n simd4.cpp\n \n \n simd4.h\n \n \n@@ -103916,41 +103979,14 @@\n \n print_runtime_info\n \n \n \n convert_tpr.h\n \n- \n- dump.cpp\n- \n- write_dd_grid_pdb\n- \n- \n- write_dd_pdb\n- \n- \n- \n- dump.cpp\n- \n- \n- dump.cpp\n- \n- \n- dump.h\n- \n- write_dd_grid_pdb\n- \n- \n- write_dd_pdb\n- \n- \n- \n- dump.h\n- \n \n eneconv.cpp\n \n TIME_EXPLICIT\n \n \n TIME_CONTINUE\n@@ -104225,14 +104261,47 @@\n \n \n report_methods.cpp\n \n \n report_methods.cpp\n \n+ \n+ trjconv.cpp\n+ \n+ \n+ trjconv.cpp\n+ \n+ NPA\n+ \n+ \n+ NFILE\n+ \n+ \n+ mk_filenm\n+ \n+ \n+ check_trr\n+ \n+ \n+ do_trunc\n+ \n+ \n+ read_mtop_for_tng\n+ \n+ \n+ copyTrxframeDeeply\n+ \n+ \n+ swapFrames\n+ \n+ \n+ gmx_trjconv\n+ \n+ \n \n trjcat.cpp\n \n TIME_EXPLICIT\n \n \n TIME_CONTINUE\n@@ -104270,47 +104339,14 @@\n \n \n trjcat.h\n \n gmx_trjcat\n \n \n- \n- trjconv.cpp\n- \n- \n- trjconv.cpp\n- \n- NPA\n- \n- \n- NFILE\n- \n- \n- mk_filenm\n- \n- \n- check_trr\n- \n- \n- do_trunc\n- \n- \n- read_mtop_for_tng\n- \n- \n- copyTrxframeDeeply\n- \n- \n- swapFrames\n- \n- \n- gmx_trjconv\n- \n- \n \n trjconv.h\n \n gmx_trjconv\n \n \n \n@@ -104672,44 +104708,14 @@\n \n pr_cmap\n \n \n pr_ffparams\n \n \n- \n- idef.cpp\n- \n- printHarmonicInteraction\n- \n- \n- pr_iparams\n- \n- \n- printInteractionParameters\n- \n- \n- printIlist\n- \n- \n- pr_ilist\n- \n- \n- pr_idef\n- \n- \n- init_idef\n- \n- \n- done_idef\n- \n- \n- \n- idef.cpp\n- \n \n ifunc.cpp\n \n interaction_function\n \n \n def_bonded\n@@ -105032,64 +105038,43 @@\n \n namedResidueHasType\n \n \n typeOfNamedDatabaseResidue\n \n \n- \n- symtab.cpp\n- \n- c_trimSize\n- \n- \n- c_maxBufSize\n- \n- \n- readStringTableEntry\n- \n- \n- trim_string\n- \n- \n- lookup_symtab\n- \n- \n- get_symtab_handle\n- \n- \n- new_symbuf\n- \n- \n- enter_buf\n+ \n+ idef.cpp\n+ \n+ printHarmonicInteraction\n \n- \n- put_symtab\n+ \n+ pr_iparams\n \n- \n- open_symtab\n+ \n+ printInteractionParameters\n \n- \n- close_symtab\n+ \n+ printIlist\n \n- \n- duplicateSymtab\n+ \n+ pr_ilist\n \n- \n- done_symtab\n+ \n+ pr_idef\n \n- \n- free_symtab\n+ \n+ init_idef\n \n- \n- pr_symtab\n+ \n+ done_idef\n \n \n- \n- symtab.cpp\n+ \n+ idef.cpp\n \n \n index.cpp\n \n t_gmx_help_make_index_group\n \n \n@@ -105167,14 +105152,65 @@\n \n \n index.cpp\n \n \n mtop.cpp\n \n+ \n+ symtab.cpp\n+ \n+ c_trimSize\n+ \n+ \n+ c_maxBufSize\n+ \n+ \n+ readStringTableEntry\n+ \n+ \n+ trim_string\n+ \n+ \n+ lookup_symtab\n+ \n+ \n+ get_symtab_handle\n+ \n+ \n+ new_symbuf\n+ \n+ \n+ enter_buf\n+ \n+ \n+ put_symtab\n+ \n+ \n+ open_symtab\n+ \n+ \n+ close_symtab\n+ \n+ \n+ duplicateSymtab\n+ \n+ \n+ done_symtab\n+ \n+ \n+ free_symtab\n+ \n+ \n+ pr_symtab\n+ \n+ \n+ \n+ symtab.cpp\n+ \n \n topsort.cpp\n \n \n topsort.cpp\n \n ip_pert\n@@ -105566,56 +105602,14 @@\n \n \n trajectory.cpp\n \n \n unionfind.cpp\n \n- \n- utility.h\n- \n- isDlbOn\n- \n- \n- isDlbDisabled\n- \n- \n- dim2char\n- \n- \n- make_tric_corr_matrix\n- \n- \n- check_screw_box\n- \n- \n- ddGetAtomInfo\n- \n- \n- dd_load_count\n- \n- \n- dd_resize_atominfo_and_state\n- \n- \n- atomToAtomIntoDomainToDomainCutoff\n- \n- \n- domainToDomainIntoAtomToDomainCutoff\n- \n- \n- \n- utility.h\n- \n- \n- alignedallocator.cpp\n- \n- \n- alignedallocator.cpp\n- \n \n any.cpp\n \n \n basenetwork.cpp\n \n gmx_mpi_initialized\n@@ -105668,14 +105662,20 @@\n \n gmxSourceDoiString\n \n \n \n binaryinformation.cpp\n \n+ \n+ booltype.cpp\n+ \n+ \n+ booltype.cpp\n+ \n \n compare.cpp\n \n cmp_int\n \n \n cmp_int64\n@@ -105710,14 +105710,83 @@\n \n cmp_double\n \n \n \n coolstuff.cpp\n \n+ \n+ cstringutil.cpp\n+ \n+ COMMENTSIGN\n+ \n+ \n+ gmx_string_hash_init\n+ \n+ \n+ continuing\n+ \n+ \n+ fgets2\n+ \n+ \n+ strip_comment\n+ \n+ \n+ upstring\n+ \n+ \n+ ltrim\n+ \n+ \n+ rtrim\n+ \n+ \n+ trim\n+ \n+ \n+ gmx_strcasecmp_min\n+ \n+ \n+ gmx_strncasecmp_min\n+ \n+ \n+ gmx_strcasecmp\n+ \n+ \n+ gmx_strncasecmp\n+ \n+ \n+ gmx_strdup\n+ \n+ \n+ gmx_strndup\n+ \n+ \n+ gmx_string_fullhash_func\n+ \n+ \n+ gmx_string_hash_func\n+ \n+ \n+ gmx_wcmatch\n+ \n+ \n+ wrap_lines\n+ \n+ \n+ str_to_int64_t\n+ \n+ \n+ gmx_step_str\n+ \n+ \n+ \n+ cstringutil.cpp\n+ \n \n cuda_version_information.h\n \n \n datafilefinder.cpp\n \n \n@@ -105962,74 +106031,14 @@\n \n gmx_abort\n \n \n \n binaryinformation.h\n \n- \n- bitmask.h\n- \n- BITMASK_SIZE\n- \n- \n- gmx_bitmask_t\n- \n- \n- bitmask_clear\n- \n- \n- bitmask_set_bit\n- \n- \n- bitmask_init_bit\n- \n- \n- bitmask_init_low_bits\n- \n- \n- bitmask_is_set\n- \n- \n- bitmask_is_disjoint\n- \n- \n- bitmask_is_equal\n- \n- \n- bitmask_is_zero\n- \n- \n- bitmask_union\n- \n- \n- to_hex_string\n- \n- \n- to_hex_string\n- \n- \n- to_hex_string\n- \n- \n- \n- bitmask.h\n- \n- BITMASK_CLASSNAME_\n- \n- \n- BITMASK_CLASSNAME\n- \n- \n- BITMASK_TEST_P_\n- \n- \n- BITMASK_TEST_P\n- \n- \n \n booltype.h\n \n \n compare.h\n \n equal_real\n@@ -106466,70 +106475,43 @@\n \n \n typetraits.h\n \n \n init.cpp\n \n- \n- inmemoryserializer.cpp\n- \n- \n- inmemoryserializer.cpp\n- \n \n int64_to_int.cpp\n \n int64_to_int\n \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+ physicalnodecommunicator.cpp\n \n- \n- path.cpp\n+ \n+ physicalnodecommunicator.cpp\n \n \n pleasecite.cpp\n \n NSTR\n \n \n@@ -106628,136 +106610,154 @@\n \n gmx_format_current_time\n \n \n gmx_set_nice\n \n \n+ \n+ alignedallocator.cpp\n+ \n+ \n+ alignedallocator.cpp\n+ \n \n alignedallocator_impl.h\n \n \n arrayref.cpp\n \n- \n- bitmask128.cpp\n- \n- BITMASK_SIZE\n- \n- \n- \n- bitmask32.cpp\n- \n- BITMASK_SIZE\n- \n- \n- \n- bitmask64.cpp\n- \n+ \n+ bitmask.h\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- \n- \n- continuing\n+ \n+ gmx_bitmask_t\n \n- \n- fgets2\n+ \n+ bitmask_clear\n \n- \n- strip_comment\n+ \n+ bitmask_set_bit\n \n- \n- upstring\n+ \n+ bitmask_init_bit\n \n- \n- ltrim\n+ \n+ bitmask_init_low_bits\n \n- \n- rtrim\n+ \n+ bitmask_is_set\n \n- \n- trim\n+ \n+ bitmask_is_disjoint\n \n- \n- gmx_strcasecmp_min\n+ \n+ bitmask_is_equal\n \n- \n- gmx_strncasecmp_min\n+ \n+ bitmask_is_zero\n \n- \n- gmx_strcasecmp\n+ \n+ bitmask_union\n \n- \n- gmx_strncasecmp\n+ \n+ to_hex_string\n \n- \n- gmx_strdup\n+ \n+ to_hex_string\n \n- \n- gmx_strndup\n+ \n+ to_hex_string\n \n- \n- gmx_string_fullhash_func\n+ \n+ \n+ bitmask.h\n+ \n+ BITMASK_CLASSNAME_\n \n- \n- gmx_string_hash_func\n+ \n+ BITMASK_CLASSNAME\n \n- \n- gmx_wcmatch\n+ \n+ BITMASK_TEST_P_\n \n- \n- wrap_lines\n+ \n+ BITMASK_TEST_P\n \n- \n- str_to_int64_t\n+ \n+ \n+ bitmask128.cpp\n+ \n+ BITMASK_SIZE\n \n- \n- gmx_step_str\n+ \n+ \n+ bitmask32.cpp\n+ \n+ BITMASK_SIZE\n \n \n- \n- cstringutil.cpp\n+ \n+ bitmask64.cpp\n+ \n+ BITMASK_SIZE\n+ \n \n \n defaultinitializationallocator.cpp\n \n \n enumerationhelpers.cpp\n \n \n fixedcapacityvector.cpp\n \n+ \n+ inmemoryserializer.cpp\n+ \n+ \n+ inmemoryserializer.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- physicalnodecommunicator.cpp\n+ \n+ message_string_collector.cpp\n \n- \n- physicalnodecommunicator.cpp\n+ \n+ message_string_collector.cpp\n+ \n+ \n+ path.cpp\n+ \n+ \n+ path.cpp\n \n \n physicalnodecommunicator_mpi.cpp\n \n \n range.cpp\n \n@@ -106865,20 +106865,14 @@\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@@ -107648,14 +107642,20 @@\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"}]}]}, {"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": "@@ -465,15 +465,15 @@\n \n : Check if errors do propagate in OpenCL as they do in CUDA and whether there is a mechanism to \"clear\" them.\n \n \n \n \n Member\n- fit_acf\n+ fit_acf\n (int ncorr, int fitfn, const\n gmx_output_env_t\n *oenv, gmx_bool bVerbose, real tbeginfit, real tendfit, real dt, real c1[], real *fit)\n \n \n \n \n@@ -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-2025.2-Debian_2025.2_1.pdf", "source2": "./usr/share/doc/gromacs/html/manual-2025.2-Debian_2025.2_1.pdf", "unified_diff": null, "details": [{"source1": "pdftotext {} -", "source2": "pdftotext {} -", "unified_diff": "@@ -17662,15 +17662,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David\n van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten\n Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen. Nijenborgh 4, 9747 AG Groningen,\n The Netherlands.\n-\u00a9 2001 \u2013 2025:\n+\u00a9 2001 \u2013 2026:\n The GROMACS development teams at the Royal Institute of Technology and Uppsala University,\n Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time of the contributors \u2013 our first\n priority is to improve the software. It is worked on continuously, which in some cases might mean the information\n is not entirely correct.\n Comments on form and content are welcome, please send them to the user discussion forum or the developer\n discussion forum (see our webpage or this section on how to contribute (page 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": "@@ -4471,15 +4471,15 @@\n 00011760: 7279 2c20 556e 6976 6572 7369 7479 206f ry, University o\n 00011770: 6620 4772 6f6e 696e 6765 6e2e 0a4e 696a f Groningen..Nij\n 00011780: 656e 626f 7267 6820 342c 2039 3734 3720 enborgh 4, 9747 \n 00011790: 4147 2047 726f 6e69 6e67 656e 2c20 5468 AG Groningen, Th\n 000117a0: 6520 4e65 7468 6572 6c61 6e64 732e 3c2f e Netherlands..
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The GROMACS\n 00011800: 2064 6576 656c 6f70 6d65 6e74 2074 6561 development tea\n 00011810: 6d73 2061 7420 7468 6520 526f 7961 6c20 ms at the Royal \n 00011820: 496e 7374 6974 7574 6520 6f66 2054 6563 Institute of Tec\n 00011830: 686e 6f6c 6f67 7920 616e 640a 5570 7073 hnology and.Upps\n 00011840: 616c 6120 556e 6976 6572 7369 7479 2c20 ala University, \n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -458,15 +458,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons\n Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff,\n Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen.\n Nijenborgh 4, 9747 AG Groningen, The Netherlands.\n-\u00a9 2001 \u2013 2025:\n+\u00a9 2001 \u2013 2026:\n The GROMACS development teams at the Royal Institute of Technology\n and Uppsala University, Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time\n of the contributors \u2013 our first priority is to improve the software. It is\n worked on continuously, which in some cases might mean the information is not\n entirely correct.\n Comments on form and content are welcome, please send them to the _\bu_\bs_\be_\br\n"}]}, {"source1": "./usr/share/doc/gromacs/html/searchindex.js", "source2": "./usr/share/doc/gromacs/html/searchindex.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -11123,15 +11123,15 @@\n \"2019\": [30, 38, 193, 204, 239, 240, 241, 242, 259, 265, 266, 267, 268, 269, 282, 294, 372],\n \"2020\": [4, 11, 15, 17, 28, 38, 180, 193, 255, 275, 281, 282, 283, 284, 285, 286, 287, 311, 337, 349, 372],\n \"2021\": [38, 193, 266, 269, 270, 291, 297, 298, 299, 300, 301, 302, 311, 326, 372],\n \"2022\": [0, 17, 27, 28, 38, 271, 285, 286, 307, 313, 314, 315, 316, 317, 318, 327, 372],\n \"2023\": [38, 122, 193, 287, 301, 302, 323, 329, 330, 331, 332, 333, 334, 372],\n \"2024\": [37, 38, 80, 83, 122, 195, 242, 315, 316, 317, 318, 339, 345, 346, 353, 354, 367],\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, 347, 348, 350, 351, 352, 353, 354, 355, 356, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376],\n- \"2026\": [249, 357],\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, 376],\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"}]}]}]}]}]}