{"diffoscope-json-version": 1, "source1": "/srv/reproducible-results/rbuild-debian/r-b-build.TVbc15Wx/b1/gromacs_2025.2-1_amd64.changes", "source2": "/srv/reproducible-results/rbuild-debian/r-b-build.TVbc15Wx/b2/gromacs_2025.2-1_amd64.changes", "unified_diff": null, "details": [{"source1": "Files", "source2": "Files", "unified_diff": "@@ -1,9 +1,9 @@\n \n- 279cd6c57232a20177af073f1761e621 46065072 science optional gromacs-data_2025.2-1_all.deb\n+ 7548531445f08def4557a7b3ad90abdb 46066792 science optional gromacs-data_2025.2-1_all.deb\n ec660d9859fdeecbeba8edbe58d30297 1034148 debug optional gromacs-dbgsym_2025.2-1_amd64.deb\n f398124c506dc8669fb55863677b5960 60664 science optional gromacs_2025.2-1_amd64.deb\n 73756c5d171f5a433af8fe7607425705 174844 libdevel optional libgromacs-dev_2025.2-1_amd64.deb\n 180a7ea77195754ad19028146ea5ed63 569844716 debug optional libgromacs10-dbgsym_2025.2-1_amd64.deb\n f4da922fb6462371afb424d8ff18e0ff 33229316 libs optional 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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: 329460\n+Installed-Size: 329462\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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font-size=\"10.00\n-00004490: 223e 746f 706f 6c6f 6779 3c2f 7465 7874 \">topology</text\n-000044a0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-000044b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-000044c0: 6f70 6f6c 6f67 7926 2334 353b 2667 743b opology->\n-000044d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000044e0: 6373 5f6d 6474 7970 6573 202d 2d3e 0a3c cs_mdtypes -->.<\n-000044f0: 6720 6964 3d22 6564 6765 3231 2220 636c g id=\"edge21\" cl\n-00004500: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00004510: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00004520: 6f6d 6163 735f 746f 706f 6c6f 6779 2623 omacs_topology&#\n-00004530: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00004540: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00004550: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......m\n-00004690: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n-000046a0: 696c 733c 2f74 6974 6c65 3e0a 3c67 2069 ils...testutils.....\n-00004840: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00004850: 7263 5f67 726f 6d61 6373 5f74 6f70 6f6c rc_gromacs_topol\n-00004860: 6f67 7926 2334 353b 2667 743b 6d6f 6475 ogy->modu\n-00004870: 6c65 5f73 7263 5f74 6573 7475 7469 6c73 le_src_testutils\n-00004880: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n-000049d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000049e0: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n-000049f0: 6720 6964 3d22 615f 6e6f 6465 3622 3e3c g id=\"a_node6\"><\n-00004a00: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n-00004a10: 6f75 705f 5f6d 6f64 756c 655f 5f73 7761 oup__module__swa\n-00004a20: 702e 7868 746d 6c22 2074 6172 6765 743d p.xhtml\" target=\n-00004a30: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n-00004a40: 6c65 3d22 7377 6170 223e 0a3c 656c 6c69 le=\"swap\">.\n-00004aa0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .swap...\n-00004b10: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n-00004b80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n-00004b90: 7761 7026 2334 353b 2667 743b 6d6f 6475 wap->modu\n-00004ba0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-00004bb0: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec......m\n-00004de0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00004df0: 735f 7377 6170 2623 3435 3b26 6774 3b6d s_swap->m\n-00004e00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00004e10: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n-00004e20: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00004e30: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00004e40: 6662 6622 2064 3d22 4d31 3139 302e 3733 fbf\" d=\"M1190.73\n-00004e50: 2c2d 3431 392e 3633 4331 3137 312e 3534 ,-419.63C1171.54\n-00004e60: 2c2d 3435 312e 3039 2031 3131 372e 3637 ,-451.09 1117.67\n-00004e70: 2c2d 3533 382e 3439 2031 3036 392c 2d36 ,-538.49 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2e33 392c 2d38 3931 2e38 3122 2f3e 45.39,-891.81\"/>\n-00004f70: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00004f80: 655f 7372 635f 6772 6f6d 6163 735f 7377 e_src_gromacs_sw\n-00004f90: 6170 2623 3435 3b26 6774 3b6d 6f64 756c ap->modul\n-00004fa0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00004fb0: 7275 6e75 7469 6c69 7479 202d 2d3e 0a3c runutility -->.<\n-00004fc0: 6720 6964 3d22 6564 6765 3237 2220 636c g id=\"edge27\" cl\n-00004fd0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00004fe0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00004ff0: 6f6d 6163 735f 7377 6170 2623 3435 3b26 omacs_swap-&\n-00005000: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00005010: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-00005020: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty.\n-00005100: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n-000051e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000051f0: 6373 5f73 7761 7026 2334 353b 2667 743b cs_swap->\n-00005200: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005210: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-00005220: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-000052a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....\n-00005380: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005390: 6373 5f73 7761 7026 2334 353b 2667 743b cs_swap->\n-000053a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000053b0: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n-000053c0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000053d0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-000053e0: 6662 6622 2064 3d22 4d31 3230 372e 3237 fbf\" d=\"M1207.27\n-000053f0: 2c2d 3431 392e 3331 4331 3232 312e 3232 ,-419.31C1221.22\n-00005400: 2c2d 3433 362e 3034 2031 3234 392e 3238 ,-436.04 1249.28\n-00005410: 2c2d 3436 362e 3634 2031 3238 302c 2d34 ,-466.64 1280,-4\n-00005420: 3832 2e39 3620 3133 3739 2e32 322c 2d35 82.96 1379.22,-5\n-00005430: 3335 2e36 3720 3137 3237 2e30 312c 2d35 35.67 1727.01,-5\n-00005440: 3737 2e37 3620 3138 3430 2e37 322c 2d35 77.76 1840.72,-5\n-00005450: 3930 2e33 3822 2f3e 0a3c 706f 6c79 676f 90.38\"/>.<polygo\n-00005460: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n-00005470: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00005480: 2220 706f 696e 7473 3d22 3138 3430 2e36 \" points=\"1840.6\n-00005490: 362c 2d35 3933 2e38 3920 3138 3530 2e39 6,-593.89 1850.9\n-000054a0: 382c 2d35 3931 2e35 3120 3138 3431 2e34 8,-591.51 1841.4\n-000054b0: 322c 2d35 3836 2e39 3420 3138 3430 2e36 2,-586.94 1840.6\n-000054c0: 362c 2d35 3933 2e38 3922 2f3e 0a3c 2f67 6,-593.89\"/>.</g\n-000054d0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-000054e0: 635f 6772 6f6d 6163 735f 7377 6170 2623 c_gromacs_swap&#\n-000054f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00005500: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00005510: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00005520: 3235 2220 636c 6173 733d 2265 6467 6522 25\" class=\"edge\"\n-00005530: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00005540: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n-00005550: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00005560: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-00005570: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib....<\n-00005700: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00005710: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-00005720: 6479 6e61 6d69 6373 202d 2d3e 0a3c 6720 dynamics -->..\n-00005750: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005760: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n-00005770: 6d69 6373 3c2f 7469 746c 653e 0a3c 656c mics..esse\n-00005830: 6e74 6961 6c64 796e 616d 6963 733c 2f74 ntialdynamics....mo\n-000058c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000058d0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-000058e0: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n-000058f0: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-00005900: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec....\n-00005ac0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00005b10: 0a3c 6720 6964 3d22 6564 6765 3335 2220 ..module_src_\n-00005b40: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n-00005b50: 6c64 796e 616d 6963 7326 2334 353b 2667 ldynamics-&g\n-00005b60: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00005b70: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes......modu\n-00005db0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00005dc0: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n-00005dd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00005de0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00005df0: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n-00005e00: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n-00005fa0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00005fb0: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n-00005fc0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3230 ...comma\n-000060e0: 6e64 6c69 6e65 3c2f 7465 7874 3e0a 3c2f ndline......<\n-00006170: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00006180: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n-00006190: 616c 6479 6e61 6d69 6373 2623 3435 3b26 aldynamics-&\n-000061a0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000061b0: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-000061c0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......m\n-00006400: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00006410: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n-00006420: 6963 7326 2334 353b 2667 743b 6d6f 6475 ics->modu\n-00006430: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00006440: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib......module_src_gro\n-000065b0: 6d61 6373 5f65 7373 656e 7469 616c 6479 macs_essentialdy\n-000065c0: 6e61 6d69 6373 2623 3435 3b26 6774 3b6d namics->m\n-000065d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000065e0: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-000065f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-00006780: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n-00006800: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n-00006810: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n-00006820: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00006830: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n-00006840: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00006850: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00006860: 3d22 2362 6662 6662 6622 2064 3d22 4d39 =\"#bfbfbf\" d=\"M9\n-00006870: 3539 2e36 322c 2d31 3634 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3337 2220 636c 6173 id=\"edge37\" clas\n-00006a50: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00006a60: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00006a70: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-00006a80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00006a90: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00006aa0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes....\n-00006be0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-00006c50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00006c60: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n-00006c70: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00006c80: 5f67 726f 6d61 6373 5f6d 6472 756e 3c2f _gromacs_mdrun</\n-00006c90: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00006ca0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00006cb0: 2272 6564 2220 643d 224d 3131 3038 2e34 \"red\" d=\"M1108.4\n-00006cc0: 312c 2d37 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src_programs_mdr\n+00001f90: 756e 5f74 6573 7473 2623 3435 3b26 6774 un_tests->\n+00001fa0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00001fb0: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n+00001fc0: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n+00001fd0: 6532 3737 2220 636c 6173 733d 2265 6467 e277\" class=\"edg\n+00001fe0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00001ff0: 655f 7372 635f 7072 6f67 7261 6d73 5f6d e_src_programs_m\n+00002000: 6472 756e 5f74 6573 7473 2623 3435 3b26 drun_tests-&\n+00002010: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00002020: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+00002030: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess....\n+00002250: 0a3c 6720 6964 3d22 6e6f 6465 3432 2220 ..module_src_\n+00002280: 6772 6f6d 6163 735f 6f6e 6c69 6e65 6865 gromacs_onlinehe\n+00002290: 6c70 3c2f 7469 746c 653e 0a3c 6720 6964 lp...onlinehel\n+000023c0: 703c 2f74 6578 743e 0a3c 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7373 3d22 6e6f 6465 223e 0a3c 7469 lass=\"node\">.<ti\n+000030c0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+000030d0: 726f 6d61 6373 5f75 7469 6c69 7479 3c2f romacs_utility</\n+000030e0: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n+000030f0: 6e6f 6465 3322 3e3c 6120 786c 696e 6b3a node3\"><a xlink:\n+00003100: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+00003110: 756c 655f 5f75 7469 6c69 7479 2e78 6874 ule__utility.xht\n+00003120: 6d6c 2220 7461 7267 6574 3d22 5f74 6f70 ml\" target=\"_top\n+00003130: 2220 786c 696e 6b3a 7469 746c 653d 2275 \" xlink:title=\"u\n+00003140: 7469 6c69 7479 223e 0a3c 656c 6c69 7073 tility\">.<ellips\n+00003150: 6520 6669 6c6c 3d22 2366 6665 3463 6322 e fill=\"#ffe4cc\"\n+00003160: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+00003170: 6378 3d22 3132 3037 2e31 3722 2063 793d cx=\"1207.17\" cy=\n+00003180: 222d 3738 332e 3838 2220 7278 3d22 3238 \"-783.88\" rx=\"28\n+00003190: 2e30 3722 2072 793d 2231 332e 3337 222f .07\" ry=\"13.37\"/\n+000031a0: 3e0a 3c74 6578 7420 7465 7874 2d61 6e63 >.<text text-anc\n+000031b0: 686f 723d 226d 6964 646c 6522 2078 3d22 hor=\"middle\" x=\"\n+000031c0: 3132 3037 2e31 3722 2079 3d22 2d37 3831 1207.17\" y=\"-781\n+000031d0: 2e33 3822 2066 6f6e 742d 6661 6d69 6c79 .38\" font-family\n+000031e0: 3d22 4672 6565 5361 6e73 2220 666f 6e74 =\"FreeSans\" font\n+000031f0: 2d73 697a 653d 2231 302e 3030 223e 7574 -size=\"10.00\">ut\n+00003200: 696c 6974 793c 2f74 6578 743e 0a3c 2f61 ility</text>.</a\n+00003210: 3e0a 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d >.</g>.</g>.<!--\n+00003220: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00003230: 6163 735f 6770 755f 7574 696c 7320 2d2d acs_gpu_utils --\n+00003240: 3e0a 3c67 2069 643d 226e 6f64 6534 2220 >.<g id=\"node4\" \n+00003250: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n+00003260: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00003270: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+00003280: 733c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 s..gp\n+00003340: 755f 7574 696c 733c 2f74 6578 743e 0a3c u_utils.<\n+00003350: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...\n+000033c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000033d0: 6373 5f75 7469 6c69 7479 2623 3435 3b26 cs_utility-&\n+000033e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000033f0: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n+00003400: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00003410: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00003420: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00003430: 3233 342e 3031 2c2d 3737 392e 3235 4331 234.01,-779.25C1\n+00003440: 3331 362e 3038 2c2d 3736 382e 3931 2031 316.08,-768.91 1\n+00003450: 3536 332e 3537 2c2d 3733 392e 3233 2031 563.57,-739.23 1\n+00003460: 3636 382c 2d37 3237 2e31 3822 2f3e 0a3c 668,-727.18\"/>.<\n+00003470: 706f 6c79 676f 6e20 6669 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3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+00003680: 7372 635f 6772 6f6d 6163 735f 7574 696c src_gromacs_util\n+00003690: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n+000036a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+000036b0: 6f6d 7061 743c 2f74 6974 6c65 3e0a 3c70 ompat..\n+00003780: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+000037f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+00003870: 6d61 6373 5f67 7075 5f75 7469 6c73 2623 macs_gpu_utils&#\n+00003880: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00003890: 635f 6772 6f6d 6163 735f 7574 696c 6974 c_gromacs_utilit\n+000038a0: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y...<\n+000039a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n+000039f0: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+00003a00: 6d3c 2f74 6974 6c65 3e0a 3c67 2069 643d m..\n+00003ac0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .nbn\n+00003b20: 786d 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 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romacs_gpu_utils\n+00003e90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00003ea0: 7372 635f 6772 6f6d 6163 735f 6d61 7468 src_gromacs_math\n+00003eb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+000040f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..<\n+00004140: 6720 6964 3d22 6564 6765 3622 2063 6c61 g id=\"edge6\" cla\n+00004150: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.module_src_gro\n+00004170: 6d61 6373 5f67 7075 5f75 7469 6c73 2623 macs_gpu_utils&#\n+00004180: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00004190: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+000041a0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re......module_src_gro\n+00004390: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes..mdtype\n+00004460: 733c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 s....module\n+000044e0: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n+000044f0: 5f75 7469 6c73 2623 3435 3b26 6774 3b6d _utils->m\n+00004500: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004510: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n+00004520: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00004530: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00004540: 6662 6622 2064 3d22 4d31 3639 312e 372c fbf\" d=\"M1691.7,\n+00004550: 2d37 3331 2e38 3443 3136 3632 2e31 372c -731.84C1662.17,\n+00004560: 2d37 3432 2e37 3120 3136 3131 2e34 332c -742.71 1611.43,\n+00004570: 2d37 3630 2e31 3920 3135 3736 2e33 332c -760.19 1576.33,\n+00004580: 2d37 3731 2e36 222f 3e0a 3c70 6f6c 7967 -771.6\"/>.<polyg\n+00004590: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+000045a0: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+000045b0: 6622 2070 6f69 6e74 733d 2231 3537 342e f\" points=\"1574.\n+000045c0: 3837 2c2d 3736 382e 3339 2031 3536 362e 87,-768.39 1566.\n+000045d0: 3433 2c2d 3737 342e 3739 2031 3537 372e 43,-774.79 1577.\n+000045e0: 3032 2c2d 3737 352e 3036 2031 3537 342e 02,-775.06 1574.\n+000045f0: 3837 2c2d 3736 382e 3339 222f 3e0a 3c2f 87,-768.39\"/>.</\n+00004600: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00004610: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+00004620: 6172 7369 6d75 6c61 746f 7220 2d2d 3e0a arsimulator -->.\n+00004630: 3c67 2069 643d 226e 6f64 6532 3122 2063 <g id=\"node21\" c\n+00004640: 6c61 7373 3d22 6e6f 6465 223e 0a3c 7469 lass=\"node\">.<ti\n+00004650: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00004660: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+00004670: 6d75 6c61 746f 723c 2f74 6974 6c65 3e0a mulator.\n+00004680: 3c67 2069 643d 2261 5f6e 6f64 6532 3122 ..modula\n+000047b0: 7273 696d 756c 6174 6f72 3c2f 7465 7874 rsimulator...\n+000047d0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+00004820: 3c67 2069 643d 2265 6467 6531 3422 2063 .module_src_g\n+00004850: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n+00004860: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00004870: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+00004880: 7369 6d75 6c61 746f 723c 2f74 6974 6c65 simulator......module_src_grom\n+000049e0: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+000049f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00004a00: 6f6d 6163 735f 6d64 7370 616e 3c2f 7469 omacs_mdspan......module_src_gro\n+00004c80: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n+00004c90: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00004ca0: 726f 6d61 6373 5f63 6f6d 7061 743c 2f74 romacs_compat......mo\n+00005060: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00005070: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+00005080: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .gmxlib.<\n+00005140: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+000051b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000051c0: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n+000051d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000051e0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+000051f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+000053c0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+00005430: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+00005490: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+000054a0: 793c 2f74 6974 6c65 3e0a 3c67 2069 643d y...<\n+00005570: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00005580: 3d22 6d69 6464 6c65 2220 783d 2239 3438 =\"middle\" x=\"948\n+00005590: 2e31 3722 2079 3d22 2d34 3637 2e30 3322 .17\" y=\"-467.03\"\n+000055a0: 2066 6f6e 742d 6661 6d69 6c79 3d22 4672 font-family=\"Fr\n+000055b0: 6565 5361 6e73 2220 666f 6e74 2d73 697a eeSans\" font-siz\n+000055c0: 653d 2231 302e 3030 223e 6d64 7275 6e75 e=\"10.00\">mdrunu\n+000055d0: 7469 6c69 7479 3c2f 7465 7874 3e0a 3c2f tility......modu\n+00005660: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00005670: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+00005680: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00005690: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+000056a0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+000056b0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+000056c0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+000056d0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+000056e0: 643d 224d 3936 322e 3339 2c2d 3839 392e d=\"M962.39,-899.\n+000056f0: 3239 4339 3334 2e35 352c 2d38 3830 2e35 29C934.55,-880.5\n+00005700: 3220 3838 352e 3137 2c2d 3833 352e 3633 2 885.17,-835.63\n+00005710: 2038 3835 2e31 372c 2d37 3834 2e38 3820 885.17,-784.88 \n+00005720: 3838 352e 3137 2c2d 3738 342e 3838 2038 885.17,-784.88 8\n+00005730: 3835 2e31 372c 2d37 3834 2e38 3820 3838 85.17,-784.88 88\n+00005740: 352e 3137 2c2d 3732 302e 3031 2038 3835 5.17,-720.01 885\n+00005750: 2e31 372c 2d36 3735 2e31 3320 3931 382e 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6531 3322 2063 6c61 7373 3d22 6564 dge13\" class=\"ed\n+00005850: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00005860: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00005870: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+00005880: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00005890: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n+000058a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n+00005a00: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+00005a10: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n+00005a20: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+00005a30: 5f6e 6f64 6534 3922 3e3c 6120 786c 696e _node49\"><a xlin\n+00005a40: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n+00005a50: 6f64 756c 655f 5f61 7768 2e78 6874 6d6c odule__awh.xhtml\n+00005a60: 2220 7461 7267 6574 3d22 5f74 6f70 2220 \" target=\"_top\" \n+00005a70: 786c 696e 6b3a 7469 746c 653d 2261 7768 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odule_src_gromac\n+00005b60: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n+00005b70: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005b80: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00005b90: 6573 5f61 7768 202d 2d3e 0a3c 6720 6964 es_awh -->.<g id\n+00005ba0: 3d22 6564 6765 3138 2220 636c 6173 733d =\"edge18\" class=\n+00005bb0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00005bc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005bd0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n+00005be0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005bf0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00005c00: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n+00005c10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00005c20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00005c30: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00005c40: 6179 3d22 352c 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655f 7372 635f ;>module_src_\n+00006a40: 6772 6f6d 6163 735f 6577 616c 643c 2f74 gromacs_ewald.....<\n+00006c20: 6720 6964 3d22 6564 6765 3230 2220 636c g id=\"edge20\" cl\n+00006c30: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00006c50: 6f6d 6163 735f 6e62 6e78 6d26 2334 353b omacs_nbnxm-\n+00006c60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00006c70: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib......module_\n+00006de0: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n+00006df0: 6564 5f66 6f72 6365 733c 2f74 6974 6c65 ed_forces</title\n+00006e00: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6533 >.<g id=\"a_node3\n+00006e10: 3822 3e3c 6120 786c 696e 6b3a 6872 6566 8\"><a xlink:href\n+00006e20: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+00006e30: 5f6c 6973 7465 645f 5f66 6f72 6365 732e _listed__forces.\n+00006e40: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+00006e50: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+00006e60: 3d22 6c69 7374 6564 5f66 6f72 6365 7322 =\"listed_forces\"\n+00006e70: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00006e80: 2223 6535 6363 6666 2220 7374 726f 6b65 \"#e5ccff\" stroke\n+00006e90: 3d22 626c 6163 6b22 2063 783d 2231 3536 =\"black\" cx=\"156\n+00006ea0: 342e 3137 2220 6379 3d22 2d32 3830 2e39 4.17\" cy=\"-280.9\n+00006eb0: 3222 2072 783d 2235 302e 3832 2220 7279 2\" rx=\"50.82\" ry\n+00006ec0: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00006ed0: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00006ee0: 6464 6c65 2220 783d 2231 3536 342e 3137 ddle\" x=\"1564.17\n+00006ef0: 2220 793d 222d 3237 382e 3432 2220 666f \" y=\"-278.42\" fo\n+00006f00: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00006f10: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00006f20: 3130 2e30 3022 3e6c 6973 7465 645f 666f 10.00\">listed_fo\n+00006f30: 7263 6573 3c2f 7465 7874 3e0a 3c2f 613e 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6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00007030: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00007040: 224d 3136 3337 2e39 342c 2d36 3434 2e34 \"M1637.94,-644.4\n+00007050: 3543 3136 3335 2e35 392c 2d36 3139 2e39 5C1635.59,-619.9\n+00007060: 3820 3136 3337 2e37 332c 2d35 3634 2e36 8 1637.73,-564.6\n+00007070: 3520 3136 3330 2e31 372c 2d35 3138 2e39 5 1630.17,-518.9\n+00007080: 3620 3136 3236 2e35 362c 2d34 3937 2e32 6 1626.56,-497.2\n+00007090: 2031 3538 302e 3931 2c2d 3335 392e 3131 1580.91,-359.11\n+000070a0: 2031 3536 372e 3232 2c2d 3330 342e 3239 1567.22,-304.29\n+000070b0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+000070c0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+000070d0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+000070e0: 6e74 733d 2231 3537 302e 3632 2c2d 3330 nts=\"1570.62,-30\n+000070f0: 332e 3434 2031 3536 342e 3934 2c2d 3239 3.44 1564.94,-29\n+00007100: 342e 3520 3135 3633 2e38 2c2d 3330 352e 4.5 1563.8,-305.\n+00007110: 3033 2031 3537 302e 3632 2c2d 3330 332e 03 1570.62,-303.\n+00007120: 3434 222f 3e0a 3c2f 673e 0a3c 212d 2d20 44\"/>.</g>.<!-- \n+00007130: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007140: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n+00007150: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00007160: 6163 735f 6861 7264 7761 7265 202d 2d3e acs_hardware -->\n+00007170: 0a3c 6720 6964 3d22 6564 6765 3235 2220 .<g id=\"edge25\" \n+00007180: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00007190: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+000071a0: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n+000071b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000071c0: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n+000071d0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e..\n+00007330: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n+000073a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000073b0: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n+000073c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000073d0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n 000073e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000073f0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-00007400: 6266 6266 2220 643d 224d 3130 3730 2e32 bfbf\" d=\"M1070.2\n-00007410: 2c2d 3737 342e 3637 4331 3032 312e 3534 ,-774.67C1021.54\n-00007420: 2c2d 3736 332e 3138 2039 3333 2e35 342c ,-763.18 933.54,\n-00007430: 2d37 3432 2e34 3220 3838 332e 3831 2c2d -742.42 883.81,-\n-00007440: 3733 302e 3639 222f 3e0a 3c70 6f6c 7967 730.69\"/>.<polyg\n-00007450: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n-00007460: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n-00007470: 6622 2070 6f69 6e74 733d 2238 3834 2e33 f\" points=\"884.3\n-00007480: 342c 2d37 3237 2e32 3220 3837 332e 3831 4,-727.22 873.81\n-00007490: 2c2d 3732 382e 3333 2038 3832 2e37 342c ,-728.33 882.74,\n-000074a0: 2d37 3334 2e30 3320 3838 342e 3334 2c2d -734.03 884.34,-\n-000074b0: 3732 372e 3232 222f 3e0a 3c2f 673e 0a3c 727.22\"/>.</g>.<\n-000074c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000074d0: 726f 6d61 6373 5f70 6263 7574 696c 202d romacs_pbcutil -\n-000074e0: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3922 ->.<g id=\"node9\"\n-000074f0: 2063 6c61 7373 3d22 6e6f 6465 223e 0a3c class=\"node\">.<\n-00007500: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00007510: 5f67 726f 6d61 6373 5f70 6263 7574 696c _gromacs_pbcutil\n-00007520: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..pbcutil..\n-00007980: 0a3c 6720 6964 3d22 6564 6765 3433 2220 ..module_src_\n-000079b0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n-000079c0: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n-000079d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000079e0: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n-000079f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n-00007bd0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007be0: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n-00007bf0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00007c00: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-00007c10: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es..<\n-00007cf0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00007d00: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00007d10: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00007d20: 3638 332e 3337 2c2d 3839 352e 3920 3639 683.37,-895.9 69\n-00007d30: 332e 3734 2c2d 3839 382e 3120 3638 372c 3.74,-898.1 687,\n-00007d40: 2d38 3839 2e39 3220 3638 332e 3337 2c2d -889.92 683.37,-\n-00007d50: 3839 352e 3922 2f3e 0a3c 2f67 3e0a 3c21 895.9\"/>....module\n-00007de0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-00007df0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-00007e00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00007e10: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-00007e20: 6479 6e61 6d69 6373 3c2f 7469 746c 653e dynamics\n-00007e30: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-00007f70: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n-00007ff0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-00008000: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n-00008010: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00008020: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-00008030: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility..\n-00008110: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n-00008210: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-00008220: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n-00008230: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-00008240: 7374 6564 5f66 6f72 6365 733c 2f74 6974 sted_forces....\n-00008370: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n-000083e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000083f0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-00008400: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-00008410: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-00008420: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib...<\n-00008530: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n-00008790: 6720 6964 3d22 6564 6765 3434 2220 636c g id=\"edge44\" cl\n-000087a0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-000087c0: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n-000087d0: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n-000087e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000087f0: 676d 786c 6962 3c2f 7469 746c 653e 0a3c gmxlib.<\n-00008800: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00008810: 2073 7472 6f6b 653d 2223 6266 6266 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6765 3439 2220 ..module_src_\n-000089d0: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n-000089e0: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n-000089f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00008a00: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n-00008a10: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00008aa0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modul\n-00008d30: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n-00008d40: 6426 2334 353b 2667 743b 6d6f 6475 6c65 d->module\n-00008d50: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-00008d60: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec...\n-00008f20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-00008f80: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00008f90: 7263 5f67 726f 6d61 6373 5f69 6d64 2623 rc_gromacs_imd&#\n-00008fa0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00008fb0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00008fc0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s...\n-00009140: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n-000091b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000091c0: 696d 6426 2334 353b 2667 743b 6d6f 6475 imd->modu\n-000091d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000091e0: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility</tit\n-000091f0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00009200: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00009210: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-00009220: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-00009230: 224d 3131 3134 2e33 322c 2d31 3638 2e32 \"M1114.32,-168.2\n-00009240: 3143 3130 3833 2e31 342c 2d32 3132 2e32 1C1083.14,-212.2\n-00009250: 3420 3937 362e 3936 2c2d 3336 392e 3835 4 976.96,-369.85\n-00009260: 2039 3433 2c2d 3531 382e 3936 2039 3430 943,-518.96 940\n-00009270: 2e33 352c 2d35 3330 2e36 2039 3339 2e37 .35,-530.6 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_domdec.\n-00009c50: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00009db0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-00009e20: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_grom\n-0000a120: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-0000a130: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0000a140: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0000a150: 756e 7574 696c 6974 793c 2f74 6974 6c65 unutility......modul\n-0000a320: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-0000a330: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n-0000a340: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000a350: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib</ti\n-0000a360: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000a370: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0000a380: 6266 6266 6266 2220 643d 224d 3930 392e bfbfbf\" d=\"M909.\n-0000a390: 3437 2c2d 3136 342e 3038 4339 3630 2e34 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786d 202d 2d3e 0a3c 6720 6964 3d22 bnxm -->.<g id=\"\n-0000a490: 6564 6765 3636 2220 636c 6173 733d 2265 edge66\" class=\"e\n-0000a4a0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-0000a4b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000a4c0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-0000a4d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000a4e0: 5f67 726f 6d61 6373 5f6e 626e 786d 3c2f _gromacs_nbnxm</\n-0000a4f0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0000a500: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0000a510: 2272 6564 2220 643d 224d 3835 362e 3933 \"red\" d=\"M856.93\n-0000a520: 2c2d 3136 382e 3232 4338 3431 2e34 312c ,-168.22C841.41,\n-0000a530: 2d31 3737 2e39 3520 3831 362e 3539 2c2d -177.95 816.59,-\n-0000a540: 3139 322e 3036 2037 3935 2c2d 3230 342e 192.06 795,-204.\n-0000a550: 3631 2037 3538 2e37 362c 2d32 3235 2e36 61 758.76,-225.6\n-0000a560: 3820 3731 372c 2d32 3530 2e35 3520 3638 8 717,-250.55 68\n-0000a570: 392e 3232 2c2d 3236 352e 3738 222f 3e0a 9.22,-265.78\"/>.\n-0000a580: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 <polygon fill=\"r\n-0000a590: 6564 2220 7374 726f 6b65 3d22 7265 6422 ed\" stroke=\"red\"\n-0000a5a0: 2070 6f69 6e74 733d 2236 3837 2e35 2c2d points=\"687.5,-\n-0000a5b0: 3236 322e 3733 2036 3830 2e33 362c 2d32 262.73 680.36,-2\n-0000a5c0: 3730 2e35 3520 3639 302e 3832 2c2d 3236 70.55 690.82,-26\n-0000a5d0: 382e 3839 2036 3837 2e35 2c2d 3236 322e 8.89 687.5,-262.\n-0000a5e0: 3733 222f 3e0a 3c2f 673e 0a3c 212d 2d20 73\"/>.</g>.<!-- \n-0000a5f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000a600: 6373 5f74 6162 6c65 7320 2d2d 3e0a 3c67 cs_tables -->.<g\n-0000a610: 2069 643d 226e 6f64 6532 3722 2063 6c61 id=\"node27\" cla\n-0000a620: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.<titl\n-0000a630: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0000a640: 6d61 6373 5f74 6162 6c65 733c 2f74 6974 macs_tables</tit\n-0000a650: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n-0000a660: 6532 3722 3e3c 6120 786c 696e 6b3a 6872 e27\"><a xlink:hr\n-0000a670: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n-0000a680: 655f 5f74 6162 6c65 732e 7868 746d 6c22 e__tables.xhtml\"\n-0000a690: 2074 6172 6765 743d 225f 746f 7022 2078 target=\"_top\" x\n-0000a6a0: 6c69 6e6b 3a74 6974 6c65 3d22 7461 626c link:title=\"tabl\n-0000a6b0: 6573 223e 0a3c 656c 6c69 7073 6520 6669 es\">.<ellipse fi\n-0000a6c0: 6c6c 3d22 2366 6665 3463 6322 2073 7472 ll=\"#ffe4cc\" str\n-0000a6d0: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n-0000a6e0: 3137 3939 2220 6379 3d22 2d39 322e 3331 1799\" cy=\"-92.31\n-0000a6f0: 2220 7278 3d22 3330 2e33 3122 2072 793d \" rx=\"30.31\" ry=\n-0000a700: 2231 332e 3337 222f 3e0a 3c74 6578 7420 \"13.37\"/>.<text \n-0000a710: 7465 7874 2d61 6e63 686f 723d 226d 6964 text-anchor=\"mid\n-0000a720: 646c 6522 2078 3d22 3137 3939 2220 793d dle\" x=\"1799\" y=\n-0000a730: 222d 3839 2e38 3122 2066 6f6e 742d 6661 \"-89.81\" font-fa\n-0000a740: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n-0000a750: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n-0000a760: 223e 7461 626c 6573 3c2f 7465 7874 3e0a \">tables</text>.\n-0000a770: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c </a>.</g>.</g>.<\n-0000a780: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000a790: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-0000a7a0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-0000a7b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000a7c0: 7461 626c 6573 202d 2d3e 0a3c 6720 6964 tables -->.<g id\n-0000a7d0: 3d22 6564 6765 3634 2220 636c 6173 733d =\"edge64\" class=\n-0000a7e0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0000a7f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000a800: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n-0000a810: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000a820: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n-0000a830: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....\n-0000a980: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n-0000aa00: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-0000aa10: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-0000aa20: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n-0000aa30: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n-0000aa40: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000aa50: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-0000aa60: 224d 3836 312e 3035 2c2d 3134 312e 3836 \"M861.05,-141.86\n-0000aa70: 4338 3433 2e38 322c 2d31 3230 2e35 3520 C843.82,-120.55 \n-0000aa80: 3830 382e 3331 2c2d 3736 2e36 3120 3738 808.31,-76.61 78\n-0000aa90: 372e 342c 2d35 302e 3733 222f 3e0a 3c70 7.4,-50.73\"/>.\n-0000ab00: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-0000ade0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000adf0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-0000ae00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000ae10: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-0000ae20: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls...\n-0000af20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-0000af90: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0000afa0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0000afb0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-0000afc0: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec......module_src_grom\n-0000b170: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-0000b180: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000b190: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes......mo\n-0000b360: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000b370: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-0000b380: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000b390: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n-0000b3a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000b3b0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000b3c0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000b3d0: 6179 3d22 352c 3222 2064 3d22 4d31 3330 ay=\"5,2\" d=\"M130\n-0000b3e0: 302e 3637 2c2d 3435 382e 3838 4331 3238 0.67,-458.88C128\n-0000b3f0: 302e 3434 2c2d 3434 382e 3739 2031 3234 0.44,-448.79 124\n-0000b400: 382e 3532 2c2d 3433 322e 3836 2031 3232 8.52,-432.86 122\n-0000b410: 352e 3633 2c2d 3432 312e 3434 222f 3e0a 5.63,-421.44\"/>.\n-0000b420: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modu\n-0000b510: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000b520: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-0000b530: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000b540: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n-0000b550: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_grom\n-0000b6d0: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-0000b6e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000b6f0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-0000b700: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y..\n-0000b840: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n-0000ba60: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000ba70: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-0000ba80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000ba90: 6373 5f69 6d64 3c2f 7469 746c 653e 0a3c cs_imd.<\n-0000baa0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000bab0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000bac0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000bad0: 6179 3d22 352c 3222 2064 3d22 4d31 3334 ay=\"5,2\" d=\"M134\n-0000bae0: 342e 3833 2c2d 3436 312e 3238 4331 3338 4.83,-461.28C138\n-0000baf0: 362e 3233 2c2d 3434 392e 3039 2031 3436 6.23,-449.09 146\n-0000bb00: 352e 3233 2c2d 3432 352e 3238 2031 3436 5.23,-425.28 146\n-0000bb10: 392c 2d34 3230 2e30 3920 3134 3736 2e30 9,-420.09 1476.0\n-0000bb20: 322c 2d34 3130 2e34 3320 3134 3734 2e30 2,-410.43 1474.0\n-0000bb30: 352c 2d34 3034 2e30 3420 3134 3639 2c2d 5,-404.04 1469,-\n-0000bb40: 3339 332e 3232 2031 3436 342e 342c 2d33 393.22 1464.4,-3\n-0000bb50: 3833 2e33 3720 3133 3237 2e39 332c 2d32 83.37 1327.93,-2\n-0000bb60: 3733 2e36 3820 3133 3139 2c2d 3236 372e 73.68 1319,-267.\n-0000bb70: 3438 2031 3236 312e 3637 2c2d 3232 372e 48 1261.67,-227.\n-0000bb80: 3636 2031 3138 392e 3037 2c2d 3138 392e 66 1189.07,-189.\n-0000bb90: 3239 2031 3135 302e 3332 2c2d 3136 392e 29 1150.32,-169.\n-0000bba0: 3638 222f 3e0a 3c70 6f6c 7967 6f6e 2066 68\"/>...<\n-0000bc20: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000bc30: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0000bc40: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000bc50: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n-0000bc60: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..mo\n-0000bc90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000bca0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-0000bcb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000bcc0: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n-0000bcd0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0000bce0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0000bcf0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0000bd00: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-0000bd10: 2220 643d 224d 3133 3435 2e33 2c2d 3436 \" d=\"M1345.3,-46\n-0000bd20: 312e 3531 4331 3338 382e 3435 2c2d 3434 1.51C1388.45,-44\n-0000bd30: 392e 3434 2031 3437 322e 3032 2c2d 3432 9.44 1472.02,-42\n-0000bd40: 352e 3520 3134 3736 2c2d 3432 302e 3039 5.5 1476,-420.09\n-0000bd50: 2031 3530 362e 3633 2c2d 3337 382e 3531 1506.63,-378.51\n-0000bd60: 2031 3433 302e 3038 2c2d 3334 302e 3434 1430.08,-340.44\n-0000bd70: 2031 3431 382c 2d33 3330 2e33 3520 3132 1418,-330.35 12\n-0000bd80: 3432 2e39 342c 2d31 3834 2e31 3720 3131 42.94,-184.17 11\n-0000bd90: 3535 2e34 382c 2d32 3038 2e38 3920 3933 55.48,-208.89 93\n-0000bda0: 312c 2d31 3638 2e36 3120 3932 372e 3035 1,-168.61 927.05\n-0000bdb0: 2c2d 3136 372e 3920 3932 322e 3936 2c2d ,-167.9 922.96,-\n-0000bdc0: 3136 372e 3133 2039 3138 2e38 362c 2d31 167.13 918.86,-1\n-0000bdd0: 3636 2e33 3322 2f3e 0a3c 706f 6c79 676f 66.33\"/>.<polygo\n-0000bde0: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n-0000bdf0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000be00: 2220 706f 696e 7473 3d22 3931 392e 322c \" points=\"919.2,\n-0000be10: 2d31 3632 2e38 3320 3930 382e 3731 2c2d -162.83 908.71,-\n-0000be20: 3136 342e 3331 2039 3137 2e38 332c 2d31 164.31 917.83,-1\n-0000be30: 3639 2e37 2039 3139 2e32 2c2d 3136 322e 69.7 919.2,-162.\n-0000be40: 3833 222f 3e0a 3c2f 673e 0a3c 212d 2d20 83\"/>.</g>.<!-- \n-0000be50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000be60: 6373 5f70 756c 6c69 6e67 202d 2d3e 0a3c cs_pulling -->.<\n-0000be70: 6720 6964 3d22 6e6f 6465 3134 2220 636c g id=\"node14\" cl\n-0000be80: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.<tit\n-0000be90: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0000bea0: 6f6d 6163 735f 7075 6c6c 696e 673c 2f74 omacs_pulling</t\n-0000beb0: 6974 6c65 3e0a 3c65 6c6c 6970 7365 2066 itle>.<ellipse f\n-0000bec0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-0000bed0: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n-0000bee0: 2231 3130 3122 2063 793d 222d 3430 362e \"1101\" cy=\"-406.\n-0000bef0: 3636 2220 7278 3d22 3331 2e32 3322 2072 66\" rx=\"31.23\" r\n-0000bf00: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n-0000bf10: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n-0000bf20: 6964 646c 6522 2078 3d22 3131 3031 2220 iddle\" x=\"1101\" \n-0000bf30: 793d 222d 3430 342e 3136 2220 666f 6e74 y=\"-404.16\" font\n-0000bf40: 2d66 616d 696c 793d 2246 7265 6553 616e -family=\"FreeSan\n-0000bf50: 7322 2066 6f6e 742d 7369 7a65 3d22 3130 s\" font-size=\"10\n-0000bf60: 2e30 3022 3e70 756c 6c69 6e67 3c2f 7465 .00\">pulling</te\n-0000bf70: 7874 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f xt>.</g>.<!-- mo\n-0000bf80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000bf90: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-0000bfa0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000bfb0: 735f 7075 6c6c 696e 6720 2d2d 3e0a 3c67 s_pulling -->.<g\n-0000bfc0: 2069 643d 2265 6467 6538 3622 2063 6c61 id=\"edge86\" cla\n-0000bfd0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0000bfe0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0000bff0: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-0000c000: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000c010: 6f6d 6163 735f 7075 6c6c 696e 673c 2f74 omacs_pulling</t\n-0000c020: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000c030: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000c040: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-0000c050: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-0000c060: 643d 224d 3132 3934 2e38 382c 2d34 3631 d=\"M1294.88,-461\n-0000c070: 2e35 3443 3132 3535 2e37 392c 2d34 3530 .54C1255.79,-450\n-0000c080: 2e36 3820 3131 3830 2e33 312c 2d34 3239 .68 1180.31,-429\n-0000c090: 2e37 2031 3133 352e 3934 2c2d 3431 372e .7 1135.94,-417.\n-0000c0a0: 3337 222f 3e0a 3c70 6f6c 7967 6f6e 2066 37\"/>.<polygon f\n-0000c0b0: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n-0000c0c0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n-0000c0d0: 6f69 6e74 733d 2231 3133 362e 3734 2c2d oints=\"1136.74,-\n-0000c0e0: 3431 332e 3936 2031 3132 362e 3137 2c2d 413.96 1126.17,-\n-0000c0f0: 3431 342e 3635 2031 3133 342e 3836 2c2d 414.65 1134.86,-\n-0000c100: 3432 302e 3720 3131 3336 2e37 342c 2d34 420.7 1136.74,-4\n-0000c110: 3133 2e39 3622 2f3e 0a3c 2f67 3e0a 3c21 13.96\"/>.</g>.<!\n-0000c120: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-0000c130: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0000c140: 756c 6174 6f72 202d 2d3e 0a3c 6720 6964 ulator -->.<g id\n-0000c150: 3d22 6e6f 6465 3137 2220 636c 6173 733d =\"node17\" class=\n-0000c160: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n-0000c170: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000c180: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-0000c190: 6f72 3c2f 7469 746c 653e 0a3c 6720 6964 or..\n-0000c210: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .mod\n-0000c2c0: 756c 6172 7369 6d75 6c61 746f 723c 2f74 ularsimulator...<\n-0000c2e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modul\n-0000c4c0: 655f 7372 635f 6772 6f6d 6163 735f 6d69 e_src_gromacs_mi\n-0000c4d0: 6d69 633c 2f74 6974 6c65 3e0a 3c65 6c6c mic..mimic\n-0000c590: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ...\n-0000c5e0: 3c67 2069 643d 2265 6467 6539 3322 2063 .module_src_g\n-0000c610: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0000c620: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000c630: 6772 6f6d 6163 735f 6d69 6d69 633c 2f74 gromacs_mimic...\n-0000c780: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-0000c7f0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0000c800: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0000c810: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-0000c820: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat....<\n-0000c980: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000c990: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0000c9a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000c9b0: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-0000c9c0: 696e 6520 2d2d 3e0a 3c67 2069 643d 2265 ine -->..modu\n-0000c9f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000ca00: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-0000ca10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ca20: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-0000ca30: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000ca40: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0000ca50: 3832 6663 6322 2064 3d22 4d31 3332 382e 82fcc\" d=\"M1328.\n-0000ca60: 3233 2c2d 3438 322e 3532 4331 3334 392e 23,-482.52C1349.\n-0000ca70: 3531 2c2d 3531 332e 3535 2031 3430 362e 51,-513.55 1406.\n-0000ca80: 3539 2c2d 3539 362e 3736 2031 3433 332e 59,-596.76 1433.\n-0000ca90: 3534 2c2d 3633 362e 3035 222f 3e0a 3c70 54,-636.05\"/>.<p\n-0000caa0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n-0000cab0: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n-0000cac0: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n-0000cad0: 3433 302e 3836 2c2d 3633 382e 3334 2031 430.86,-638.34 1\n-0000cae0: 3433 392e 342c 2d36 3434 2e36 2031 3433 439.4,-644.6 143\n-0000caf0: 362e 3633 2c2d 3633 342e 3338 2031 3433 6.63,-634.38 143\n-0000cb00: 302e 3836 2c2d 3633 382e 3334 222f 3e0a 0.86,-638.34\"/>.\n-0000cb10: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0000cb20: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0000cb30: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-0000cb40: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0000cb50: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n-0000cb60: 6467 6538 3322 2063 6c61 7373 3d22 6564 dge83\" class=\"ed\n-0000cb70: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-0000cb80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000cb90: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-0000cba0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000cbb0: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib....\n-0000cd30: 0a3c 6720 6964 3d22 6564 6765 3835 2220 ..module_src_\n-0000cd60: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-0000cd70: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000cd80: 5f67 726f 6d61 6373 5f6e 626e 786d 3c2f _gromacs_nbnxm....<\n-0000cee0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000cef0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n-0000cf00: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->..module_\n-0000cf30: 7372 635f 6772 6f6d 6163 735f 7265 7374 src_gromacs_rest\n-0000cf40: 7261 696e 743c 2f74 6974 6c65 3e0a 3c67 raint.<\n-0000cf60: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n-0000cf70: 6f75 705f 5f6d 6f64 756c 655f 5f72 6573 oup__module__res\n-0000cf80: 7472 6169 6e74 2e78 6874 6d6c 2220 7461 traint.xhtml\" ta\n-0000cf90: 7267 6574 3d22 5f74 6f70 2220 786c 696e rget=\"_top\" xlin\n-0000cfa0: 6b3a 7469 746c 653d 2272 6573 7472 6169 k:title=\"restrai\n-0000cfb0: 6e74 223e 0a3c 656c 6c69 7073 6520 6669 nt\">..r\n-0000d060: 6573 7472 6169 6e74 3c2f 7465 7874 3e0a estraint.\n-0000d070: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-0000d080: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000d090: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0000d0a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000d0b0: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-0000d0c0: 7420 2d2d 3e0a 3c67 2069 643d 2265 6467 t -->..module\n-0000d0f0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0000d100: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-0000d110: 655f 7372 635f 6772 6f6d 6163 735f 7265 e_src_gromacs_re\n-0000d120: 7374 7261 696e 743c 2f74 6974 6c65 3e0a straint.\n-0000d130: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....\n-0000d2b0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0000d2c0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-0000d2d0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000d2e0: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n-0000d2f0: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are...\n-0000d450: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n-0000d4a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000d4b0: 6f70 7469 6f6e 733c 2f74 6974 6c65 3e0a options.\n-0000d4c0: 3c67 2069 643d 2261 5f6e 6f64 6533 3222 ..options\n-0000d5e0: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n-0000d5f0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-0000d660: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0000d670: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0000d680: 5f73 7263 5f67 726f 6d61 6373 5f6f 7074 _src_gromacs_opt\n-0000d690: 696f 6e73 3c2f 7469 746c 653e 0a3c 7061 ions......modul\n-0000d830: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0000d840: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-0000d850: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-0000d860: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio.....\n-0000d990: 3c67 2069 643d 2265 6467 6537 3922 2063 .module_src_g\n-0000d9c0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0000d9d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000d9e0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib......module_src_grom\n-0000db70: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-0000db80: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000db90: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald..\n-0000dc30: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ....modul\n-0000dcf0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-0000dd00: 706c 6965 645f 666f 7263 6573 3c2f 7469 plied_forces</ti\n-0000dd10: 746c 653e 0a3c 656c 6c69 7073 6520 6669 tle>.<ellipse fi\n-0000dd20: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-0000dd30: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n-0000dd40: 3137 3135 2220 6379 3d22 2d34 3036 2e36 1715\" cy=\"-406.6\n-0000dd50: 3622 2072 783d 2235 362e 3634 2220 7279 6\" rx=\"56.64\" ry\n-0000dd60: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-0000dd70: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-0000dd80: 6464 6c65 2220 783d 2231 3731 3522 2079 ddle\" x=\"1715\" y\n-0000dd90: 3d22 2d34 3034 2e31 3622 2066 6f6e 742d =\"-404.16\" font-\n-0000dda0: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n-0000ddb0: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n-0000ddc0: 3030 223e 6170 706c 6965 645f 666f 7263 00\">applied_forc\n-0000ddd0: 6573 3c2f 7465 7874 3e0a 3c2f 673e 0a3c es</text>.</g>.<\n-0000dde0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000ddf0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0000de00: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000de10: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-0000de20: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->.<g id\n-0000de30: 3d22 6564 6765 3639 2220 636c 6173 733d =\"edge69\" class=\n-0000de40: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0000de50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000de60: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-0000de70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000de80: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-0000de90: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.....\n-0000dfc0: 3c67 2069 643d 226e 6f64 6534 3522 2063 .module_src_g\n-0000dff0: 726f 6d61 6373 5f72 616e 646f 6d3c 2f74 romacs_random...random......module\n-0000e1a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0000e1b0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-0000e1c0: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n-0000e1d0: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom....\n-0000e370: 0a3c 6720 6964 3d22 6564 6765 3830 2220 ..module_src_\n-0000e3a0: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-0000e3b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000e3c0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-0000e3d0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls......mod\n-0000e570: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000e580: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-0000e590: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000e5a0: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n-0000e5b0: 6177 683c 2f74 6974 6c65 3e0a 3c70 6174 awh....<\n-0000e6e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000e6f0: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n-0000e700: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000e710: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-0000e720: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->..module_\n-0000e750: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n-0000e760: 696e 6726 2334 353b 2667 743b 6d6f 6475 ing->modu\n-0000e770: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-0000e780: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec.....<\n-0000eb00: 6720 6964 3d22 6564 6765 3130 3022 2063 g id=\"edge100\" c\n-0000eb10: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0000eb30: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n-0000eb40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000eb50: 635f 6772 6f6d 6163 735f 6d64 7275 6e75 c_gromacs_mdrunu\n-0000eb60: 7469 6c69 7479 3c2f 7469 746c 653e 0a3c tility.<\n-0000eb70: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000eb80: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000eb90: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000eba0: 6179 3d22 352c 3222 2064 3d22 4d31 3130 ay=\"5,2\" d=\"M110\n-0000ebb0: 322e 3637 2c2d 3432 302e 3337 4331 3130 2.67,-420.37C110\n-0000ebc0: 332e 3837 2c2d 3433 302e 3133 2031 3130 3.87,-430.13 110\n-0000ebd0: 352e 3337 2c2d 3434 332e 3933 2031 3130 5.37,-443.93 110\n-0000ebe0: 362c 2d34 3536 2e30 3920 3131 3038 2e30 6,-456.09 1108.0\n-0000ebf0: 352c 2d34 3935 2e39 3220 3131 3038 2e38 5,-495.92 1108.8\n-0000ec00: 2c2d 3530 362e 3034 2031 3130 362c 2d35 ,-506.04 1106,-5\n-0000ec10: 3435 2e38 3320 3131 3030 2e30 392c 2d36 45.83 1100.09,-6\n-0000ec20: 3239 2e36 3820 3130 3831 2e30 312c 2d36 29.68 1081.01,-6\n-0000ec30: 3531 2e31 2031 3039 322c 2d37 3334 2e34 51.1 1092,-734.4\n-0000ec40: 3420 3130 3933 2e31 342c 2d37 3433 2e30 4 1093.14,-743.0\n-0000ec50: 3820 3130 3935 2e33 382c 2d37 3532 2e33 8 1095.38,-752.3\n-0000ec60: 3720 3130 3937 2e36 382c 2d37 3630 2e34 7 1097.68,-760.4\n-0000ec70: 3822 2f3e 0a3c 706f 6c79 676f 6e20 6669 8\"/>.....mod\n-0000ed60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ed70: 7075 6c6c 696e 6726 2334 353b 2667 743b pulling->\n-0000ed80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000ed90: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f cs_commandline</\n-0000eda0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0000edb0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0000edc0: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n-0000edd0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0000ede0: 3d22 4d31 3131 322e 3235 2c2d 3431 392e =\"M1112.25,-419.\n-0000edf0: 3238 4331 3132 372e 3431 2c2d 3433 342e 28C1127.41,-434.\n-0000ee00: 3636 2031 3135 352e 3534 2c2d 3436 322e 66 1155.54,-462.\n-0000ee10: 3234 2031 3138 322c 2d34 3832 2e39 3620 24 1182,-482.96 \n-0000ee20: 3132 3633 2e38 332c 2d35 3437 2e30 3420 1263.83,-547.04 \n-0000ee30: 3133 3639 2e31 382c 2d36 3131 2e30 3820 1369.18,-611.08 \n-0000ee40: 3134 3139 2e31 392c 2d36 3430 2e34 3722 1419.19,-640.47\"\n-0000ee50: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-0000ee60: 3d22 626c 6163 6b22 2073 7472 6f6b 653d =\"black\" stroke=\n-0000ee70: 2262 6c61 636b 2220 706f 696e 7473 3d22 \"black\" points=\"\n-0000ee80: 3134 3137 2e34 362c 2d36 3433 2e35 3220 1417.46,-643.52 \n-0000ee90: 3134 3237 2e38 362c 2d36 3435 2e35 3520 1427.86,-645.55 \n-0000eea0: 3134 3231 2c2d 3633 372e 3438 2031 3431 1421,-637.48 141\n-0000eeb0: 372e 3436 2c2d 3634 332e 3532 222f 3e0a 7.46,-643.52\"/>.\n-0000eec0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0000eed0: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-0000eee0: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n-0000eef0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ef00: 6d64 6c69 6220 2d2d 3e0a 3c67 2069 643d mdlib -->.<g id=\n-0000ef10: 2265 6467 6539 3822 2063 6c61 7373 3d22 \"edge98\" class=\"\n-0000ef20: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0000ef30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000ef40: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n-0000ef50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000ef60: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib</title\n-0000ef70: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0000ef80: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-0000ef90: 6662 6622 2064 3d22 4d31 3130 332e 3031 fbf\" d=\"M1103.01\n-0000efa0: 2c2d 3339 332e 3132 4331 3130 382e 3031 ,-393.12C1108.01\n-0000efb0: 2c2d 3336 322e 3035 2031 3132 312e 3032 ,-362.05 1121.02\n-0000efc0: 2c2d 3238 312e 3131 2031 3132 372e 3339 ,-281.11 1127.39\n-0000efd0: 2c2d 3234 312e 3532 222f 3e0a 3c70 6f6c ,-241.52\"/>.<pol\n-0000efe0: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n-0000eff0: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n-0000f000: 6662 6622 2070 6f69 6e74 733d 2231 3133 fbf\" points=\"113\n-0000f010: 302e 3836 2c2d 3234 312e 3935 2031 3132 0.86,-241.95 112\n-0000f020: 382e 3939 2c2d 3233 312e 3532 2031 3132 8.99,-231.52 112\n-0000f030: 332e 3935 2c2d 3234 302e 3834 2031 3133 3.95,-240.84 113\n-0000f040: 302e 3836 2c2d 3234 312e 3935 222f 3e0a 0.86,-241.95\"/>.\n-0000f050: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-0000f060: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-0000f070: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n+000073f0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00007400: 2220 643d 224d 3136 3332 2e31 362c 2d36 \" d=\"M1632.16,-6\n+00007410: 3731 2e30 3443 3136 3134 2e33 332c 2d36 71.04C1614.33,-6\n+00007420: 3932 2e32 3520 3135 3736 2e38 392c 2d37 92.25 1576.89,-7\n+00007430: 3336 2e38 2031 3535 352e 3032 2c2d 3736 36.8 1555.02,-76\n+00007440: 322e 3832 222f 3e0a 3c70 6f6c 7967 6f6e 2.82\"/>.<polygon\n+00007450: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n+00007460: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n+00007470: 2231 3535 322e 3237 2c2d 3736 302e 3635 \"1552.27,-760.65\n+00007480: 2031 3534 382e 3532 2c2d 3737 302e 3536 1548.52,-770.56\n+00007490: 2031 3535 372e 3633 2c2d 3736 352e 3136 1557.63,-765.16\n+000074a0: 2031 3535 322e 3237 2c2d 3736 302e 3635 1552.27,-760.65\n+000074b0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+000074c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000074d0: 5f69 6d64 202d 2d3e 0a3c 6720 6964 3d22 _imd -->.<g id=\"\n+000074e0: 6e6f 6465 3822 2063 6c61 7373 3d22 6e6f node8\" class=\"no\n+000074f0: 6465 223e 0a3c 7469 746c 653e 6d6f 6475 de\">.<title>modu\n+00007500: 6c65 5f73 7263 5f67 726f 6d61 6373 5f69 le_src_gromacs_i\n+00007510: 6d64 3c2f 7469 746c 653e 0a3c 6720 6964 md...imd.\n+00007630: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n+00007640: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00007650: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+00007660: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00007670: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+00007680: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->..module\n+000076b0: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+000076c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000076d0: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n+000076e0: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n+000076f0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+00007910: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n+00007980: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n+00007990: 6426 2334 353b 2667 743b 6d6f 6475 6c65 d->module\n+000079a0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+000079b0: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......module_src_grom\n+00007b90: 6163 735f 696d 6426 2334 353b 2667 743b acs_imd->\n+00007ba0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007bb0: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n+00007bc0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_grom\n+00007da0: 6163 735f 696d 6426 2334 353b 2667 743b acs_imd->\n+00007db0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007dc0: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec.\n+00007e50: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n+00007f30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007f40: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n+00007f50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00007f60: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+00007f70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n+00008040: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n+000080c0: 6d61 6373 5f69 6d64 2623 3435 3b26 6774 macs_imd->\n+000080d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000080e0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+000080f0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mo\n+00008280: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008290: 5f69 6d64 2623 3435 3b26 6774 3b6d 6f64 _imd->mod\n+000082a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000082b0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+000082c0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n+00008410: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00008420: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00008430: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00008440: 3135 3032 2e33 352c 2d37 3733 2e31 3320 1502.35,-773.13 \n+00008450: 3135 3132 2e39 342c 2d37 3733 2e36 3120 1512.94,-773.61 \n+00008460: 3135 3034 2e39 362c 2d37 3636 2e36 3420 1504.96,-766.64 \n+00008470: 3135 3032 2e33 352c 2d37 3733 2e31 3322 1502.35,-773.13\"\n+00008480: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />..\n+000084d0: 0a3c 6720 6964 3d22 6564 6765 3336 2220 ..module_src_\n+00008500: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+00008510: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00008520: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+00008530: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line.....<\n+000086d0: 6720 6964 3d22 6564 6765 3335 2220 636c g id=\"edge35\" cl\n+000086e0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00008700: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n+00008710: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00008720: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00008730: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n+00008840: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00008850: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00008860: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00008870: 6772 6f6d 6163 735f 6669 6c65 696f 202d gromacs_fileio -\n+00008880: 2d3e 0a3c 6720 6964 3d22 6564 6765 3338 ->..\n+000088a0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000088b0: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+000088c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000088d0: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+000088e0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......mo\n+00008a60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008a70: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+00008a80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00008a90: 735f 6e62 6e78 6d3c 2f74 6974 6c65 3e0a s_nbnxm.\n+00008aa0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+00008b70: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modul\n+00008be0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00008bf0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+00008c00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f69 le_src_gromacs_i\n+00008c10: 6d64 3c2f 7469 746c 653e 0a3c 7061 7468 md......module_src_grom\n+00008e10: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n+00008e20: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00008e30: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec..\n+00008f90: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n+00009000: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+00009040: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00009050: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n+00009060: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d s...\n+00009180: 7461 626c 6573 3c2f 7465 7874 3e0a 3c2f tables....\n+000091e0: 0a3c 6720 6964 3d22 6564 6765 3438 2220 ..module_src_\n+00009210: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+00009220: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00009230: 5f67 726f 6d61 6373 5f74 6162 6c65 733c _gromacs_tables<\n+00009240: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....\n+00009400: 3c67 2069 643d 226e 6f64 6532 3222 2063 .module_src_g\n+00009430: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+00009440: 6479 6e61 6d69 6373 3c2f 7469 746c 653e dynamics\n+00009450: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..essentialdyn\n+00009510: 616d 6963 733c 2f74 6578 743e 0a3c 2f67 amics..\n+00009570: 0a3c 6720 6964 3d22 6564 6765 3530 2220 ..module_src_\n+000095a0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+000095b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000095c0: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n+000095d0: 616c 6479 6e61 6d69 6373 3c2f 7469 746c aldynamics....<\n+00009730: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00009740: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00009750: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00009760: 6772 6f6d 6163 735f 6d64 7370 616e 202d gromacs_mdspan -\n+00009770: 2d3e 0a3c 6720 6964 3d22 6564 6765 3434 ->..\n+00009790: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000097a0: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+000097b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000097c0: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n+000097d0: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n..<\n+000098a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+000098b0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+000098c0: 706f 696e 7473 3d22 3139 3738 2e33 312c points=\"1978.31,\n+000098d0: 2d31 3733 2e31 3920 3139 3835 2e37 332c -173.19 1985.73,\n+000098e0: 2d31 3635 2e36 3320 3139 3735 2e32 322c -165.63 1975.22,\n+000098f0: 2d31 3636 2e39 3120 3139 3738 2e33 312c -166.91 1978.31,\n+00009900: 2d31 3733 2e31 3922 2f3e 0a3c 2f67 3e0a -173.19\"/>..\n+00009910: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+00009970: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00009980: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00009990: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000099a0: 7372 635f 6772 6f6d 6163 735f 636f 6d70 src_gromacs_comp\n+000099b0: 6174 3c2f 7469 746c 653e 0a3c 7061 7468 at..<\n+00009a50: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00009a60: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00009a70: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00009a80: 3533 342e 3439 2c2d 3330 332e 3920 3532 534.49,-303.9 52\n+00009a90: 392e 3631 2c2d 3239 342e 3439 2035 3237 9.61,-294.49 527\n+00009aa0: 2e35 362c 2d33 3034 2e38 3820 3533 342e .56,-304.88 534.\n+00009ab0: 3439 2c2d 3330 332e 3922 2f3e 0a3c 2f67 49,-303.9\"/>....module_\n+00009b30: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00009b40: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+00009b50: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+00009b60: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld.\n+00009c30: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....mo\n+00009d10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009d20: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+00009d30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00009d40: 735f 7472 616a 6563 746f 7279 3c2f 7469 s_trajectory</ti\n+00009d50: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00009d60: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00009d70: 6266 6266 6266 2220 643d 224d 3133 3536 bfbfbf\" d=\"M1356\n+00009d80: 2e33 382c 2d35 3834 2e36 3843 3133 3237 .38,-584.68C1327\n+00009d90: 2e39 312c 2d35 3639 2e35 3620 3132 3730 .91,-569.56 1270\n+00009da0: 2e31 342c 2d35 3339 2e37 3520 3132 3139 .14,-539.75 1219\n+00009db0: 2e31 372c 2d35 3138 2e39 3620 3131 3833 .17,-518.96 1183\n+00009dc0: 2e39 392c 2d35 3034 2e36 3120 3131 3432 .99,-504.61 1142\n+00009dd0: 2e38 332c 2d34 3931 2e31 3720 3131 3133 .83,-491.17 1113\n+00009de0: 2e33 362c 2d34 3832 2e31 222f 3e0a 3c70 .36,-482.1\"/>.<p\n+00009df0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+00009e00: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+00009e10: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+00009e20: 3131 342e 3034 2c2d 3437 382e 3635 2031 114.04,-478.65 1\n+00009e30: 3130 332e 3436 2c2d 3437 392e 3038 2031 103.46,-479.08 1\n+00009e40: 3131 322c 2d34 3835 2e33 3520 3131 3134 112,-485.35 1114\n+00009e50: 2e30 342c 2d34 3738 2e36 3522 2f3e 0a3c .04,-478.65\"/>.<\n+00009e60: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00009e70: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00009e80: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+00009e90: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00009ea0: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n+00009eb0: 6467 6534 3222 2063 6c61 7373 3d22 6564 dge42\" class=\"ed\n+00009ec0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00009ed0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00009ee0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+00009ef0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00009f00: 676d 786c 6962 3c2f 7469 746c 653e 0a3c gmxlib.<\n+00009f10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00009f20: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00009f30: 2220 643d 224d 3133 3436 2e30 332c 2d35 \" d=\"M1346.03,-5\n+00009f40: 3933 2e37 3743 3132 3235 2e32 362c 2d35 93.77C1225.26,-5\n+00009f50: 3931 2e33 3620 3735 352e 3735 2c2d 3537 91.36 755.75,-57\n+00009f60: 392e 3436 2037 3030 2e31 372c 2d35 3435 9.46 700.17,-545\n+00009f70: 2e38 3320 3631 352e 3737 2c2d 3439 342e .83 615.77,-494.\n+00009f80: 3736 2036 3130 2e32 2c2d 3435 322e 3039 76 610.2,-452.09\n+00009f90: 2035 3833 2e31 372c 2d33 3537 2e32 3220 583.17,-357.22 \n+00009fa0: 3535 352e 3935 2c2d 3236 312e 3733 2035 555.95,-261.73 5\n+00009fb0: 3637 2e31 2c2d 3230 362e 3733 2036 3432 67.1,-206.73 642\n+00009fc0: 2e31 372c 2d31 3431 2e37 3420 3637 362e .17,-141.74 676.\n+00009fd0: 3333 2c2d 3131 322e 3136 2038 3038 2e39 33,-112.16 808.9\n+00009fe0: 342c 2d39 392e 3735 2038 3737 2e36 352c 4,-99.75 877.65,\n+00009ff0: 2d39 352e 3336 222f 3e0a 3c70 6f6c 7967 -95.36\"/>.....module_src_grom\n+0000a0c0: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random...random...\n+0000a200: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+0000a270: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000a280: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+0000a290: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000a2a0: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n+0000a2b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+0000a400: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n+0000a470: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a480: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n+0000a490: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000a4a0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+0000a4b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+0000a610: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n+0000a680: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000a690: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+0000a6a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a6b0: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility</\n+0000a6c0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000a6d0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000a6e0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0000a6f0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+0000a700: 2064 3d22 4d31 3334 382e 3638 2c2d 3538 d=\"M1348.68,-58\n+0000a710: 392e 3243 3133 3137 2e30 362c 2d35 3832 9.2C1317.06,-582\n+0000a720: 2e32 3720 3132 3632 2e30 382c 2d35 3638 .27 1262.08,-568\n+0000a730: 2e31 3120 3132 3139 2e31 372c 2d35 3435 .11 1219.17,-545\n+0000a740: 2e38 3320 3132 3031 2e37 362c 2d35 3336 .83 1201.76,-536\n+0000a750: 2e38 2031 3230 322c 2d35 3237 2e31 3120 .8 1202,-527.11 \n+0000a760: 3131 3834 2e31 372c 2d35 3138 2e39 3620 1184.17,-518.96 \n+0000a770: 3131 3637 2e33 332c 2d35 3131 2e32 3720 1167.33,-511.27 \n+0000a780: 3130 3630 2e39 322c 2d34 3931 2e30 3520 1060.92,-491.05 \n+0000a790: 3939 362e 3838 2c2d 3437 392e 3331 222f 996.88,-479.31\"/\n+0000a7a0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+0000a7b0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0000a7c0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+0000a7d0: 733d 2239 3937 2e34 352c 2d34 3735 2e38 s=\"997.45,-475.8\n+0000a7e0: 3620 3938 362e 3938 2c2d 3437 372e 3520 6 986.98,-477.5 \n+0000a7f0: 3939 362e 3139 2c2d 3438 322e 3735 2039 996.19,-482.75 9\n+0000a800: 3937 2e34 352c 2d34 3735 2e38 3622 2f3e 97.45,-475.86\"/>\n+0000a810: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000a820: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0000a830: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+0000a840: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+0000a850: 6172 6477 6172 6520 2d2d 3e0a 3c67 2069 ardware -->.<g i\n+0000a860: 643d 2265 6467 6534 3622 2063 6c61 7373 d=\"edge46\" class\n+0000a870: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0000a880: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000a890: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+0000a8a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000a8b0: 6163 735f 6861 7264 7761 7265 3c2f 7469 acs_hardware</ti\n+0000a8c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000a8d0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n+0000a8e0: 6564 2220 643d 224d 3134 3032 2e34 362c ed\" d=\"M1402.46,\n+0000a8f0: 2d35 3934 2e36 3543 3135 3536 2e34 2c2d -594.65C1556.4,-\n+0000a900: 3539 362e 3031 2032 3238 362e 3137 2c2d 596.01 2286.17,-\n+0000a910: 3539 322e 3720 3232 3836 2e31 372c 2d34 592.7 2286.17,-4\n+0000a920: 3037 2e36 3620 3232 3836 2e31 372c 2d34 07.66 2286.17,-4\n+0000a930: 3037 2e36 3620 3232 3836 2e31 372c 2d34 07.66 2286.17,-4\n+0000a940: 3037 2e36 3620 3232 3836 2e31 372c 2d31 07.66 2286.17,-1\n+0000a950: 3534 2e31 3820 3232 3836 2e31 372c 2d31 54.18 2286.17,-1\n+0000a960: 3135 2e32 3720 3232 3633 2e34 372c 2d37 15.27 2263.47,-7\n+0000a970: 342e 3820 3232 3437 2e35 2c2d 3531 2e31 4.8 2247.5,-51.1\n+0000a980: 3522 2f3e 0a3c 706f 6c79 676f 6e20 6669 5\"/>.<polygon fi\n+0000a990: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n+0000a9a0: 2272 6564 2220 706f 696e 7473 3d22 3232 \"red\" points=\"22\n+0000a9b0: 3530 2e31 372c 2d34 382e 3835 2032 3234 50.17,-48.85 224\n+0000a9c0: 312e 3537 2c2d 3432 2e36 3620 3232 3434 1.57,-42.66 2244\n+0000a9d0: 2e34 332c 2d35 322e 3836 2032 3235 302e .43,-52.86 2250.\n+0000a9e0: 3137 2c2d 3438 2e38 3522 2f3e 0a3c 2f67 17,-48.85\"/>.</g\n+0000a9f0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+0000aa00: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n+0000aa10: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000aa20: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0000aa30: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+0000aa40: 6765 3430 2220 636c 6173 733d 2265 6467 ge40\" class=\"edg\n+0000aa50: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000aa60: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0000aa70: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+0000aa80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000aa90: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+0000aaa0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000aab0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0000aac0: 224d 3133 3837 2e33 332c 2d36 3037 2e33 \"M1387.33,-607.3\n+0000aad0: 3643 3134 3138 2e32 312c 2d36 3337 2e38 6C1418.21,-637.8\n+0000aae0: 3420 3134 3933 2e35 352c 2d37 3233 2e31 4 1493.55,-723.1\n+0000aaf0: 3920 3135 3234 2e36 392c 2d37 3632 2e35 9 1524.69,-762.5\n+0000ab00: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.\n+0000ab70: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+0000abf0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+0000ac00: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n+0000ac10: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0000ac20: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n+0000ac30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+0000ad70: 0a3c 6720 6964 3d22 6564 6765 3534 2220 ..module_src_\n+0000ada0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+0000adb0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000adc0: 5f74 6573 7475 7469 6c73 3c2f 7469 746c _testutils.....\n+0000af50: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000af60: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+0000af70: 7373 6967 6e6d 656e 743c 2f74 6974 6c65 ssignment</title\n+0000af80: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n+0000af90: 3022 3e3c 6120 786c 696e 6b3a 6872 6566 0\"><a xlink:href\n+0000afa0: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+0000afb0: 5f74 6173 6b61 7373 6967 6e6d 656e 742e _taskassignment.\n+0000afc0: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+0000afd0: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+0000afe0: 3d22 7461 736b 6173 7369 676e 6d65 6e74 =\"taskassignment\n+0000aff0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+0000b000: 3d22 2365 3563 6366 6622 2073 7472 6f6b =\"#e5ccff\" strok\n+0000b010: 653d 2262 6c61 636b 2220 6378 3d22 3133 e=\"black\" cx=\"13\n+0000b020: 3734 2e31 3722 2063 793d 222d 3334 332e 74.17\" cy=\"-343.\n+0000b030: 3739 2220 7278 3d22 3630 2e36 3222 2072 79\" rx=\"60.62\" r\n+0000b040: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n+0000b050: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n+0000b060: 6964 646c 6522 2078 3d22 3133 3734 2e31 iddle\" x=\"1374.1\n+0000b070: 3722 2079 3d22 2d33 3431 2e32 3922 2066 7\" y=\"-341.29\" f\n+0000b080: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000b090: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+0000b0a0: 2231 302e 3030 223e 7461 736b 6173 7369 \"10.00\">taskassi\n+0000b0b0: 676e 6d65 6e74 3c2f 7465 7874 3e0a 3c2f gnment</text>.</\n+0000b0c0: 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d a>.</g>.</g>.<!-\n+0000b0d0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000b0e0: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n+0000b0f0: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n+0000b100: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0000b110: 7075 5f75 7469 6c73 202d 2d3e 0a3c 6720 pu_utils -->.<g \n+0000b120: 6964 3d22 6564 6765 3536 2220 636c 6173 id=\"edge56\" clas\n+0000b130: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0000b140: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000b150: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n+0000b160: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n+0000b170: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+0000b180: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n+0000b190: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n+0000b530: 3c67 2069 643d 2265 6467 6536 3322 2063 .module_src_g\n+0000b560: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000b570: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000b580: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000b590: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+0000b5a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n+0000b620: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000b630: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0000b640: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0000b650: 3132 3333 2e33 352c 2d32 3333 2e34 3620 1233.35,-233.46 \n+0000b660: 3132 3233 2e32 342c 2d32 3330 2e32 3820 1223.24,-230.28 \n+0000b670: 3132 3239 2e31 372c 2d32 3339 2e30 3720 1229.17,-239.07 \n+0000b680: 3132 3333 2e33 352c 2d32 3333 2e34 3622 1233.35,-233.46\"\n+0000b690: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />...\n+0000b6f0: 3c67 2069 643d 2265 6467 6536 3222 2063 .module_src_g\n+0000b720: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000b730: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000b740: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000b750: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+0000b760: 6373 3c2f 7469 746c 653e 0a3c 7061 7468 cs....<\n+0000b890: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000b8a0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000b8b0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000b8c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000b8d0: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->..m\n+0000b900: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b910: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0000b920: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000b930: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+0000b940: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d.\n+0000ba70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n+0000bb60: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+0000bb70: 736b 6173 7369 676e 6d65 6e74 2623 3435 skassignment-\n+0000bb80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000bb90: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n+0000bba0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000bbb0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000bbc0: 2223 6266 6266 6266 2220 643d 224d 3133 \"#bfbfbf\" d=\"M13\n+0000bbd0: 3636 2e32 342c 2d33 3330 2e33 3943 3133 66.24,-330.39C13\n+0000bbe0: 3438 2e37 382c 2d33 3033 2e39 3620 3133 48.78,-303.96 13\n+0000bbf0: 3034 2e34 342c 2d32 3431 2e34 3520 3132 04.44,-241.45 12\n+0000bc00: 3533 2e31 372c 2d32 3034 2e36 3120 3131 53.17,-204.61 11\n+0000bc10: 3630 2e35 382c 2d31 3338 2e30 3920 3130 60.58,-138.09 10\n+0000bc20: 3235 2e36 2c2d 3130 392e 3431 2039 3539 25.6,-109.41 959\n+0000bc30: 2e31 362c 2d39 382e 3735 222f 3e0a 3c70 .16,-98.75\"/>.<p\n+0000bc40: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+0000bc50: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+0000bc60: 6662 6662 6622 2070 6f69 6e74 733d 2239 fbfbf\" points=\"9\n+0000bc70: 3539 2e35 322c 2d39 352e 3236 2039 3439 59.52,-95.26 949\n+0000bc80: 2e31 2c2d 3937 2e31 3920 3935 382e 3434 .1,-97.19 958.44\n+0000bc90: 2c2d 3130 322e 3138 2039 3539 2e35 322c ,-102.18 959.52,\n+0000bca0: 2d39 352e 3236 222f 3e0a 3c2f 673e 0a3c -95.26\"/>.</g>.<\n+0000bcb0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000bcc0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0000bcd0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0000bce0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000bcf0: 5f6c 6973 7465 645f 666f 7263 6573 202d _listed_forces -\n+0000bd00: 2d3e 0a3c 6720 6964 3d22 6564 6765 3539 ->.<g id=\"edge59\n+0000bd10: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0000bd20: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0000bd30: 635f 6772 6f6d 6163 735f 7461 736b 6173 c_gromacs_taskas\n+0000bd40: 7369 676e 6d65 6e74 2623 3435 3b26 6774 signment->\n+0000bd50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000bd60: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+0000bd70: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s...\n+0000be70: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+0000bee0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000bef0: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+0000bf00: 7373 6967 6e6d 656e 7426 2334 353b 2667 ssignment-&g\n+0000bf10: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000bf20: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+0000bf30: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y......modul\n+0000c100: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+0000c110: 736b 6173 7369 676e 6d65 6e74 2623 3435 skassignment-\n+0000c120: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000c130: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+0000c140: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+0000c2e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n+0000c360: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n+0000c370: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n+0000c380: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000c390: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+0000c3a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000c3b0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0000c3c0: 2220 643d 224d 3133 3837 2e36 382c 2d33 \" d=\"M1387.68,-3\n+0000c3d0: 3536 2e39 3943 3134 3037 2e38 332c 2d33 56.99C1407.83,-3\n+0000c3e0: 3736 2e30 3420 3134 3435 2e34 2c2d 3431 76.04 1445.4,-41\n+0000c3f0: 342e 3934 2031 3436 342e 3137 2c2d 3435 4.94 1464.17,-45\n+0000c400: 362e 3039 2031 3531 332e 3035 2c2d 3536 6.09 1513.05,-56\n+0000c410: 332e 3332 2031 3533 302e 3931 2c2d 3730 3.32 1530.91,-70\n+0000c420: 352e 3439 2031 3533 362e 3233 2c2d 3736 5.49 1536.23,-76\n+0000c430: 302e 3134 222f 3e0a 3c70 6f6c 7967 6f6e 0.14\"/>...<\n+0000c4b0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000c4c0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+0000c4d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000c4e0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+0000c4f0: 6c73 202d 2d3e 0a3c 6720 6964 3d22 6564 ls -->..modul\n+0000c520: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+0000c530: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+0000c540: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000c550: 6770 755f 7574 696c 733c 2f74 6974 6c65 gpu_utils</title\n+0000c560: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000c570: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+0000c580: 6662 6622 2064 3d22 4d31 3234 342e 3339 fbf\" d=\"M1244.39\n+0000c590: 2c2d 3231 392e 3132 4331 3333 332e 3834 ,-219.12C1333.84\n+0000c5a0: 2c2d 3231 392e 3935 2031 3536 322e 3336 ,-219.95 1562.36\n+0000c5b0: 2c2d 3232 362e 3136 2031 3632 342e 3137 ,-226.16 1624.17\n+0000c5c0: 2c2d 3236 372e 3438 2031 3635 302e 3735 ,-267.48 1650.75\n+0000c5d0: 2c2d 3238 352e 3236 2031 3634 362e 3438 ,-285.26 1646.48\n+0000c5e0: 2c2d 3330 302e 3939 2031 3635 392e 3137 ,-300.99 1659.17\n+0000c5f0: 2c2d 3333 302e 3335 2031 3731 352e 352c ,-330.35 1715.5,\n+0000c600: 2d34 3630 2e36 3920 3137 3039 2e37 392c -460.69 1709.79,\n+0000c610: 2d35 3032 2e38 3520 3137 3136 2e31 372c -502.85 1716.17,\n+0000c620: 2d36 3434 2e37 2031 3731 362e 3936 2c2d -644.7 1716.96,-\n+0000c630: 3636 322e 3239 2031 3731 362e 3634 2c2d 662.29 1716.64,-\n+0000c640: 3638 322e 3231 2031 3731 362e 3136 2c2d 682.21 1716.16,-\n+0000c650: 3639 372e 3135 222f 3e0a 3c70 6f6c 7967 697.15\"/>.<polyg\n+0000c660: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+0000c670: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+0000c680: 6622 2070 6f69 6e74 733d 2231 3731 322e f\" points=\"1712.\n+0000c690: 3635 2c2d 3639 372e 3335 2031 3731 352e 65,-697.35 1715.\n+0000c6a0: 3738 2c2d 3730 372e 3437 2031 3731 392e 78,-707.47 1719.\n+0000c6b0: 3634 2c2d 3639 372e 3631 2031 3731 322e 64,-697.61 1712.\n+0000c6c0: 3635 2c2d 3639 372e 3335 222f 3e0a 3c2f 65,-697.35\"/>.</\n+0000c6d0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000c6e0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+0000c6f0: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+0000c700: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+0000c710: 6569 6f20 2d2d 3e0a 3c67 2069 643d 2265 eio -->.<g id=\"e\n+0000c720: 6467 6536 3622 2063 6c61 7373 3d22 6564 dge66\" class=\"ed\n+0000c730: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000c740: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+0000c750: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+0000c760: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000c770: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+0000c780: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module\n+0000c9c0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+0000c9d0: 6465 6326 2334 353b 2667 743b 6d6f 6475 dec->modu\n+0000c9e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n+0000c9f0: 626e 786d 3c2f 7469 746c 653e 0a3c 7061 bnxm......module_\n+0000cba0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0000cbb0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+0000cbc0: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n+0000cbd0: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d....<\n+0000ccd0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000cce0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+0000ccf0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000cd00: 5f67 726f 6d61 6373 5f6d 646c 6962 202d _gromacs_mdlib -\n+0000cd10: 2d3e 0a3c 6720 6964 3d22 6564 6765 3732 ->..\n+0000cd30: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0000cd40: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000cd50: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000cd60: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0000cd70: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b..<\n+0000ced0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0000cee0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0000cef0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0000cf00: 3133 3738 2e37 342c 2d35 3731 2e36 3420 1378.74,-571.64 \n+0000cf10: 3133 3830 2e33 332c 2d35 3832 2e31 3220 1380.33,-582.12 \n+0000cf20: 3133 3835 2e36 322c 2d35 3732 2e39 3420 1385.62,-572.94 \n+0000cf30: 3133 3738 2e37 342c 2d35 3731 2e36 3422 1378.74,-571.64\"\n+0000cf40: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....mo\n+0000cf90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000cfa0: 5f6d 6472 756e 3c2f 7469 746c 653e 0a3c _mdrun.<\n+0000cfb0: 6720 6964 3d22 615f 6e6f 6465 3136 223e g id=\"a_node16\">\n+0000cfc0: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 ..mdrun....\n+0000d120: 0a3c 6720 6964 3d22 6564 6765 3733 2220 ..module_src_\n+0000d150: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n+0000d160: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000d170: 635f 6772 6f6d 6163 735f 6d64 7275 6e3c c_gromacs_mdrun<\n+0000d180: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n+0000d320: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+0000d330: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000d340: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald....\n+0000d4a0: 0a3c 6720 6964 3d22 6564 6765 3730 2220 ..module_src_\n+0000d4d0: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n+0000d4e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000d4f0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+0000d500: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+0000d5a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...<\n+0000d660: 6720 6964 3d22 6564 6765 3736 2220 636c g id=\"edge76\" cl\n+0000d670: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000d690: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0000d6a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000d6b0: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+0000d6c0: 6f72 6365 733c 2f74 6974 6c65 3e0a 3c70 orces...\n+0000d7f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n+0000d860: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000d870: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n+0000d880: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000d890: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+0000d8a0: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y......module_src_gro\n+0000da40: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+0000da50: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000da60: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n+0000da70: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....<\n+0000dbc0: 6720 6964 3d22 6564 6765 3637 2220 636c g id=\"edge67\" cl\n+0000dbd0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+0000dbf0: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+0000dc00: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000dc10: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+0000dc20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.....\n+0000dd80: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000dd90: 7263 5f67 726f 6d61 6373 5f63 6f6f 7264 rc_gromacs_coord\n+0000dda0: 696e 6174 6569 6f3c 2f74 6974 6c65 3e0a inateio.\n+0000ddb0: 3c67 2069 643d 2261 5f6e 6f64 6531 3222 ..coordinateio...\n+0000def0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 .\n+0000df40: 0a3c 6720 6964 3d22 6564 6765 3737 2220 ..module_src_\n+0000df70: 6772 6f6d 6163 735f 636f 6f72 6469 6e61 gromacs_coordina\n+0000df80: 7465 696f 2623 3435 3b26 6774 3b6d 6f64 teio->mod\n+0000df90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000dfa0: 6f70 7469 6f6e 733c 2f74 6974 6c65 3e0a options.\n+0000dfb0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mo\n+0000e290: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e2a0: 5f73 696d 643c 2f74 6974 6c65 3e0a 3c67 _simd.<\n+0000e2c0: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n+0000e2d0: 6f75 705f 5f6d 6f64 756c 655f 5f73 696d oup__module__sim\n+0000e2e0: 642e 7868 746d 6c22 2074 6172 6765 743d d.xhtml\" target=\n+0000e2f0: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n+0000e300: 6c65 3d22 7369 6d64 223e 0a3c 656c 6c69 le=\"simd\">..s\n+0000e3c0: 696d 643c 2f74 6578 743e 0a3c 2f61 3e0a imd..\n+0000e3d0: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....mo\n+0000e420: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e430: 5f66 6674 3c2f 7469 746c 653e 0a3c 656c _fft..fft\n+0000e4f0: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ....<\n+0000e560: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000e570: 5f67 726f 6d61 6373 5f66 6674 2623 3435 _gromacs_fft-\n+0000e580: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000e590: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+0000e5a0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....\n+0000e730: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0000e790: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000e7a0: 7263 5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n+0000e7b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000e7c0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+0000e7d0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re.....\n+0000e910: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000e920: 7263 5f67 726f 6d61 6373 5f73 7761 703c rc_gromacs_swap<\n+0000e930: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+0000e940: 5f6e 6f64 6531 3522 3e3c 6120 786c 696e _node15\"><a xlin\n+0000e950: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n+0000e960: 6f64 756c 655f 5f73 7761 702e 7868 746d odule__swap.xhtm\n+0000e970: 6c22 2074 6172 6765 743d 225f 746f 7022 l\" target=\"_top\"\n+0000e980: 2078 6c69 6e6b 3a74 6974 6c65 3d22 7377 xlink:title=\"sw\n+0000e990: 6170 223e 0a3c 656c 6c69 7073 6520 6669 ap\">.<ellipse fi\n+0000e9a0: 6c6c 3d22 2365 3563 6366 6622 2073 7472 ll=\"#e5ccff\" str\n+0000e9b0: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n+0000e9c0: 3732 392e 3137 2220 6379 3d22 2d33 3433 729.17\" cy=\"-343\n+0000e9d0: 2e37 3922 2072 783d 2232 372e 3635 2220 .79\" rx=\"27.65\" \n+0000e9e0: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n+0000e9f0: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n+0000ea00: 6d69 6464 6c65 2220 783d 2237 3239 2e31 middle\" x=\"729.1\n+0000ea10: 3722 2079 3d22 2d33 3431 2e32 3922 2066 7\" y=\"-341.29\" f\n+0000ea20: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000ea30: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+0000ea40: 2231 302e 3030 223e 7377 6170 3c2f 7465 \"10.00\">swap</te\n+0000ea50: 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f xt>.</a>.</g>.</\n+0000ea60: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000ea70: 7263 5f67 726f 6d61 6373 5f73 7761 7026 rc_gromacs_swap&\n+0000ea80: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000ea90: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+0000eaa0: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n+0000eab0: 6538 3122 2063 6c61 7373 3d22 6564 6765 e81\" class=\"edge\n+0000eac0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0000ead0: 5f73 7263 5f67 726f 6d61 6373 5f73 7761 _src_gromacs_swa\n+0000eae0: 7026 2334 353b 2667 743b 6d6f 6475 6c65 p->module\n+0000eaf0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+0000eb00: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......module_\n+0000ecd0: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+0000ece0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000ecf0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0000ed00: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......module_src_grom\n+0000eea0: 6163 735f 7377 6170 2623 3435 3b26 6774 acs_swap->\n+0000eeb0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000eec0: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec..\n+0000eff0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+0000f060: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000f070: 7377 6170 2623 3435 3b26 6774 3b6d 6f64 swap->mod\n 0000f080: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000f090: 6669 6c65 696f 202d 2d3e 0a3c 6720 6964 fileio -->.<g id\n-0000f0a0: 3d22 6564 6765 3936 2220 636c 6173 733d =\"edge96\" class=\n-0000f0b0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0000f0c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000f0d0: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n-0000f0e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000f0f0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio</tit\n-0000f100: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000f110: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-0000f120: 6662 6662 6622 2064 3d22 4d31 3131 382e fbfbf\" d=\"M1118.\n-0000f130: 3533 2c2d 3431 382e 3035 4331 3134 342e 53,-418.05C1144.\n-0000f140: 3433 2c2d 3433 332e 3231 2031 3139 342e 43,-433.21 1194.\n-0000f150: 3633 2c2d 3436 312e 3838 2031 3233 392c 63,-461.88 1239,\n-0000f160: 2d34 3832 2e39 3620 3133 3035 2e37 372c -482.96 1305.77,\n-0000f170: 2d35 3134 2e36 3920 3133 3231 2e32 362c -514.69 1321.26,\n-0000f180: 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756c 655f ->module_\n-0000f270: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-0000f280: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->.<g id=\"ed\n-0000f290: 6765 3937 2220 636c 6173 733d 2265 6467 ge97\" class=\"edg\n-0000f2a0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-0000f2b0: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n-0000f2c0: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n-0000f2d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000f2e0: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-0000f2f0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-0000f380: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-0000f3f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-0000f440: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000f450: 6373 5f6f 6e6c 696e 6568 656c 703c 2f74 cs_onlinehelp</t\n-0000f460: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n-0000f470: 6f64 6531 3522 3e3c 6120 786c 696e 6b3a ode15\"><a 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6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-0000f730: 6f6d 6163 735f 6666 7426 2334 353b 2667 omacs_fft-&g\n-0000f740: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000f750: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware</t\n-0000f760: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000f770: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000f780: 7265 6422 2064 3d22 4d37 3333 2e38 372c red\" d=\"M733.87,\n-0000f790: 2d37 392e 3537 4337 3430 2e30 332c 2d37 -79.57C740.03,-7\n-0000f7a0: 312e 3432 2037 3438 2e33 392c 2d36 302e 1.42 748.39,-60.\n-0000f7b0: 3336 2037 3535 2e36 322c 2d35 302e 3739 36 755.62,-50.79\n-0000f7c0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0000f7d0: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" stroke=\"\n-0000f7e0: 7265 6422 2070 6f69 6e74 733d 2237 3538 red\" points=\"758\n-0000f7f0: 2e36 312c 2d35 322e 3634 2037 3631 2e38 .61,-52.64 761.8\n-0000f800: 342c 2d34 322e 3535 2037 3533 2e30 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odule_src_gromac\n-000111b0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-000111c0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-000111d0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-000111e0: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib.....\n-00011340: 3c67 2069 643d 2265 6467 6531 3038 2220 .module_src_\n-00011370: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n-00011380: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n-00011390: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000113a0: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald......module_\n-000117b0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-000117c0: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n-000117d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000117e0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-000117f0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s..<\n-000118a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-000118b0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-000118c0: 636b 2220 706f 696e 7473 3d22 3736 342e ck\" points=\"764.\n-000118d0: 3139 2c2d 3336 372e 3138 2037 3630 2c2d 19,-367.18 760,-\n-000118e0: 3335 372e 3435 2037 3537 2e32 2c2d 3336 357.45 757.2,-36\n-000118f0: 372e 3637 2037 3634 2e31 392c 2d33 3637 7.67 764.19,-367\n-00011900: 2e31 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d .18\"/>...<\n-00011950: 6720 6964 3d22 6564 6765 3131 3922 2063 g id=\"edge119\" c\n-00011960: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00011980: 726f 6d61 6373 5f6d 696d 6963 2623 3435 romacs_mimic-\n-00011990: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000119a0: 6772 6f6d 6163 735f 6d64 6c69 623c 2f74 gromacs_mdlib......\n-00011b20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00011b30: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 2623 cs_commandline&#\n-00011b40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00011b50: 635f 6772 6f6d 6163 735f 6f6e 6c69 6e65 c_gromacs_online\n-00011b60: 6865 6c70 3c2f 7469 746c 653e 0a3c 7061 help......modul\n-00011cf0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-00011d00: 6d6d 616e 646c 696e 6526 2334 353b 2667 mmandline-&g\n-00011d10: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00011d20: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n-00011d30: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00011d40: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00011d50: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00011d60: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00011d70: 3d22 4d31 3438 372e 3336 2c2d 3634 392e =\"M1487.36,-649.\n-00011d80: 3237 4331 3439 362e 3131 2c2d 3634 372e 27C1496.11,-647.\n-00011d90: 3635 2031 3530 352e 3336 2c2d 3634 362e 65 1505.36,-646.\n-00011da0: 3033 2031 3531 342c 2d36 3434 2e37 2031 03 1514,-644.7 1\n-00011db0: 3538 302e 382c 2d36 3334 2e34 3420 3137 580.8,-634.44 17\n-00011dc0: 3636 2e31 382c 2d36 3534 2e33 3720 3138 66.18,-654.37 18\n-00011dd0: 3136 2c2d 3630 382e 3720 3138 3835 2e32 16,-608.7 1885.2\n-00011de0: 362c 2d35 3435 2e32 2031 3837 392e 3732 6,-545.2 1879.72\n-00011df0: 2c2d 3431 382e 3938 2031 3837 342e 312c ,-418.98 1874.1,\n-00011e00: 2d33 3637 2e34 3722 2f3e 0a3c 706f 6c79 -367.47\"/>.<poly\n-00011e10: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n-00011e20: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n-00011e30: 6363 2220 706f 696e 7473 3d22 3138 3737 cc\" points=\"1877\n-00011e40: 2e35 352c 2d33 3636 2e39 3120 3138 3732 .55,-366.91 1872\n-00011e50: 2e38 392c 2d33 3537 2e33 3920 3138 3730 .89,-357.39 1870\n-00011e60: 2e36 2c2d 3336 372e 3734 2031 3837 372e .6,-367.74 1877.\n-00011e70: 3535 2c2d 3336 362e 3931 222f 3e0a 3c2f 55,-366.91\"/>.</\n-00011e80: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00011e90: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-00011ea0: 6e64 6c69 6e65 2623 3435 3b26 6774 3b6d ndline->m\n-00011eb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011ec0: 735f 6669 6c65 696f 202d 2d3e 0a3c 6720 s_fileio -->.<g \n-00011ed0: 6964 3d22 6564 6765 3132 3222 2063 6c61 id=\"edge122\" cla\n-00011ee0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00011ef0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00011f00: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n-00011f10: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00011f20: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00011f30: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io...\n-00012070: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n-000120e0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-000120f0: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n-00012100: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n-00012110: 6d64 6563 3c2f 7469 746c 653e 0a3c 7061 mdec......mod\n-000122f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00012300: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-00012310: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00012320: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00012330: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_grom\n-000124d0: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n-000124e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000124f0: 6d61 6373 5f65 7373 656e 7469 616c 6479 macs_essentialdy\n-00012500: 6e61 6d69 6373 3c2f 7469 746c 653e 0a3c namics.<\n-00012510: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00012520: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00012530: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00012540: 6179 3d22 352c 3222 2064 3d22 4d31 3131 ay=\"5,2\" d=\"M111\n-00012550: 302e 3034 2c2d 3230 382e 3936 4331 3038 0.04,-208.96C108\n-00012560: 392e 372c 2d31 3939 2e38 3520 3130 3539 9.7,-199.85 1059\n-00012570: 2e30 352c 2d31 3834 2e37 3820 3130 3336 .05,-184.78 1036\n-00012580: 2e37 352c 2d31 3733 2e30 3722 2f3e 0a3c .75,-173.07\"/>.<\n-00012590: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-000125a0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-000125b0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000125c0: 3130 3338 2e32 332c 2d31 3639 2e38 3920 1038.23,-169.89 \n-000125d0: 3130 3237 2e37 362c 2d31 3638 2e32 3920 1027.76,-168.29 \n-000125e0: 3130 3334 2e39 342c 2d31 3736 2e30 3720 1034.94,-176.07 \n-000125f0: 3130 3338 2e32 332c 2d31 3639 2e38 3922 1038.23,-169.89\"\n-00012600: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_src_grom\n-00012a30: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n-00012a40: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00012a50: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00012a60: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....<\n-00012b60: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00012b70: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00012b80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00012b90: 6772 6f6d 6163 735f 636f 6d70 6174 202d gromacs_compat -\n-00012ba0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3133 ->.\n-00012bc0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00012bd0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-00012be0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00012bf0: 7372 635f 6772 6f6d 6163 735f 636f 6d70 src_gromacs_comp\n-00012c00: 6174 3c2f 7469 746c 653e 0a3c 7061 7468 at...\n-00012d40: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n-00012db0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012dc0: 735f 6d64 6c69 6226 2334 353b 2667 743b s_mdlib->\n-00012dd0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012de0: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f cs_commandline</\n-00012df0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00012e00: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-00012e10: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n-00012e20: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00012e30: 3d22 4d31 3135 392e 3235 2c2d 3231 392e =\"M1159.25,-219.\n-00012e40: 3736 4331 3233 352e 382c 2d32 3232 2e31 76C1235.8,-222.1\n-00012e50: 3720 3134 3435 2e33 352c 2d32 3331 2e39 7 1445.35,-231.9\n-00012e60: 3220 3135 3033 2c2d 3236 372e 3438 2031 2 1503,-267.48 1\n-00012e70: 3534 382e 3931 2c2d 3239 352e 3820 3136 548.91,-295.8 16\n-00012e80: 3339 2c2d 3431 342e 3539 2031 3633 392c 39,-414.59 1639,\n-00012e90: 2d34 3638 2e35 3320 3136 3339 2c2d 3533 -468.53 1639,-53\n-00012ea0: 332e 3420 3136 3339 2c2d 3533 332e 3420 3.4 1639,-533.4 \n-00012eb0: 3136 3339 2c2d 3533 332e 3420 3136 3339 1639,-533.4 1639\n-00012ec0: 2c2d 3537 302e 3032 2031 3533 382e 3835 ,-570.02 1538.85\n-00012ed0: 2c2d 3631 382e 3438 2031 3438 332e 3539 ,-618.48 1483.59\n-00012ee0: 2c2d 3634 322e 3434 222f 3e0a 3c70 6f6c ,-642.44\"/>.<pol\n-00012ef0: 7967 6f6e 2066 696c 6c3d 2262 6c61 636b ygon fill=\"black\n-00012f00: 2220 7374 726f 6b65 3d22 626c 6163 6b22 \" stroke=\"black\"\n-00012f10: 2070 6f69 6e74 733d 2231 3438 312e 3937 points=\"1481.97\n-00012f20: 2c2d 3633 392e 3333 2031 3437 342e 3136 ,-639.33 1474.16\n-00012f30: 2c2d 3634 362e 3438 2031 3438 342e 3733 ,-646.48 1484.73\n-00012f40: 2c2d 3634 352e 3736 2031 3438 312e 3937 ,-645.76 1481.97\n-00012f50: 2c2d 3633 392e 3333 222f 3e0a 3c2f 673e ,-639.33\"/>.</g>\n-00012f60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00012f70: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n-00012f80: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00012f90: 635f 6772 6f6d 6163 735f 6e62 6e78 6d20 c_gromacs_nbnxm \n-00012fa0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00012fb0: 3337 2220 636c 6173 733d 2265 6467 6522 37\" class=\"edge\"\n-00012fc0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00012fd0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00012fe0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00012ff0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-00013000: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm......module_src_gr\n-00013150: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n-00013160: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00013170: 726f 6d61 6373 5f74 6162 6c65 733c 2f74 romacs_tables...\n-00013300: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n-00013350: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00013360: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c65 dspan..mdspa\n-00013420: 6e3c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 n....\n-00013490: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-000134a0: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-000134b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000134c0: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n-000134d0: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n....\n-00013670: 0a3c 6720 6964 3d22 6564 6765 3133 3522 ..<\n-00013690: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000136a0: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n-000136b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000136c0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n-000136d0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re....<\n-000137d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000137e0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-000137f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00013800: 6772 6f6d 6163 735f 6669 6c65 696f 202d gromacs_fileio -\n-00013810: 2d3e 0a3c 6720 6964 3d22 6564 6765 3132 ->.\n-00013830: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00013840: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-00013850: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00013860: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00013870: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io...\n-000139b0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-00013a00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00013a10: 6373 5f74 7261 6a65 6374 6f72 793c 2f74 cs_trajectory</t\n-00013a20: 6974 6c65 3e0a 3c65 6c6c 6970 7365 2066 itle>.<ellipse f\n-00013a30: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-00013a40: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n-00013a50: 2232 3332 3122 2063 793d 222d 3135 352e \"2321\" cy=\"-155.\n-00013a60: 3138 2220 7278 3d22 3431 2e30 3222 2072 18\" rx=\"41.02\" r\n-00013a70: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n-00013a80: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n-00013a90: 6964 646c 6522 2078 3d22 3233 3231 2220 iddle\" x=\"2321\" \n-00013aa0: 793d 222d 3135 322e 3638 2220 666f 6e74 y=\"-152.68\" font\n-00013ab0: 2d66 616d 696c 793d 2246 7265 6553 616e -family=\"FreeSan\n-00013ac0: 7322 2066 6f6e 742d 7369 7a65 3d22 3130 s\" font-size=\"10\n-00013ad0: 2e30 3022 3e74 7261 6a65 6374 6f72 793c .00\">trajectory<\n-00013ae0: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>.</g>.<!--\n-00013af0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-00013b00: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n-00013b10: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00013b20: 6d61 6373 5f74 7261 6a65 6374 6f72 7920 macs_trajectory \n-00013b30: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00013b40: 3239 2220 636c 6173 733d 2265 6467 6522 29\" class=\"edge\"\n-00013b50: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00013b60: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00013b70: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00013b80: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n-00013b90: 6a65 6374 6f72 793c 2f74 6974 6c65 3e0a jectory.\n-00013ba0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....\n-00013d10: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00013d20: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-00013d30: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00013d40: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00013d50: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......modul\n-00013f20: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00013f30: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-00013f40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00013f50: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald..\n-00013fc0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ...<\n-00014070: 6720 6964 3d22 6564 6765 3133 3122 2063 g id=\"edge131\" c\n-00014080: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000140a0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-000140b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000140c0: 6772 6f6d 6163 735f 7261 6e64 6f6d 3c2f gromacs_random..\n-000141c0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n-00014240: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-00014250: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00014260: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n-00014270: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......modu\n-000143c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000143d0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n-000143e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000143f0: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00014400: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh......module_src_gro\n-00014680: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-00014690: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n-000146a0: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n-000146b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-000147d0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00014840: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00014850: 6e62 6e78 6d26 2334 353b 2667 743b 6d6f nbnxm->mo\n-00014860: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00014870: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-00014880: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\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: 3238 382e 3635 2c2d 3935 302e 3831 2032 288.65,-950.81 2\n-000149b0: 3935 2e34 372c 2d39 3538 2e39 3220 3239 95.47,-958.92 29\n-000149c0: 352e 3139 2c2d 3934 382e 3333 2032 3838 5.19,-948.33 288\n-000149d0: 2e36 352c 2d39 3530 2e38 3122 2f3e 0a3c .65,-950.81\"/>.<\n-000149e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n-00014a50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00014a60: 5f6e 626e 786d 2623 3435 3b26 6774 3b6d _nbnxm->m\n-00014a70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00014a80: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n-00014a90: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00014aa0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-00014ab0: 2064 3d22 4d36 3433 2e37 342c 2d32 3932 d=\"M643.74,-292\n-00014ac0: 2e39 3943 3632 302e 3635 2c2d 3330 392e .99C620.65,-309.\n-00014ad0: 3238 2035 3734 2e39 342c 2d33 3339 2e36 28 574.94,-339.6\n-00014ae0: 3520 3533 322c 2d33 3537 2e32 3220 3437 5 532,-357.22 47\n-00014af0: 302e 3135 2c2d 3338 322e 3534 2034 3238 0.15,-382.54 428\n-00014b00: 2e38 362c 2d33 3431 2e39 3420 3338 362c .86,-341.94 386,\n-00014b10: 2d33 3933 2e32 3220 3337 392e 3734 2c2d -393.22 379.74,-\n-00014b20: 3430 302e 3720 3337 362e 3733 2c2d 3436 400.7 376.73,-46\n-00014b30: 332e 3136 2033 3832 2c2d 3438 322e 3936 3.16 382,-482.96\n-00014b40: 2033 3930 2e32 382c 2d35 3134 2e30 3820 390.28,-514.08 \n-00014b50: 3339 372e 3836 2c2d 3532 302e 3731 2034 397.86,-520.71 4\n-00014b60: 3138 2c2d 3534 352e 3833 2034 3433 2e39 18,-545.83 443.9\n-00014b70: 362c 2d35 3738 2e32 2034 3534 2e32 312c 6,-578.2 454.21,\n-00014b80: 2d35 3833 2e32 3920 3438 372c 2d36 3038 -583.29 487,-608\n-00014b90: 2e37 2035 3130 2e30 392c 2d36 3236 2e36 .7 510.09,-626.6\n-00014ba0: 2035 3235 2e36 352c 2d36 3230 2e34 3920 525.65,-620.49 \n-00014bb0: 3534 322c 2d36 3434 2e37 2035 3631 2e31 542,-644.7 561.1\n-00014bc0: 2c2d 3637 322e 3938 2035 3537 2c2d 3638 ,-672.98 557,-68\n-00014bd0: 352e 3838 2035 3537 2c2d 3732 302e 3031 5.88 557,-720.01\n-00014be0: 2035 3537 2c2d 3738 342e 3838 2035 3537 557,-784.88 557\n-00014bf0: 2c2d 3738 342e 3838 2035 3537 2c2d 3738 ,-784.88 557,-78\n-00014c00: 342e 3838 2035 3537 2c2d 3831 392e 3632 4.88 557,-819.62\n-00014c10: 2035 3534 2e33 312c 2d38 3334 2e37 3620 554.31,-834.76 \n-00014c20: 3537 382c 2d38 3630 2e31 3820 3630 312e 578,-860.18 601.\n-00014c30: 3331 2c2d 3838 352e 3139 2036 3338 2e34 31,-885.19 638.4\n-00014c40: 2c2d 3839 372e 3320 3636 372e 3936 2c2d ,-897.3 667.96,-\n-00014c50: 3930 332e 3136 222f 3e0a 3c70 6f6c 7967 903.16\"/>.<polyg\n-00014c60: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n-00014c70: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n-00014c80: 733d 2236 3637 2e36 2c2d 3930 362e 3635 s=\"667.6,-906.65\n-00014c90: 2036 3738 2e30 372c 2d39 3034 2e39 3820 678.07,-904.98 \n-00014ca0: 3636 382e 3834 2c2d 3839 392e 3736 2036 668.84,-899.76 6\n-00014cb0: 3637 2e36 2c2d 3930 362e 3635 222f 3e0a 67.6,-906.65\"/>.\n-00014cc0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00014cd0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-00014ce0: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n-00014cf0: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-00014d00: 7374 6564 5f66 6f72 6365 7320 2d2d 3e0a sted_forces -->.\n-00014d10: 3c67 2069 643d 2265 6467 6531 3439 2220 <g id=\"edge149\" \n-00014d20: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00014d30: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00014d40: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n-00014d50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00014d60: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00014d70: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n-00014d80: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00014d90: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00014da0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00014db0: 6179 3d22 352c 3222 2064 3d22 4d36 3732 ay=\"5,2\" d=\"M672\n-00014dc0: 2e30 382c 2d32 3638 2e33 3343 3639 342e .08,-268.33C694.\n-00014dd0: 3134 2c2d 3235 332e 3435 2037 3338 2e36 14,-253.45 738.6\n-00014de0: 362c 2d32 3236 2e39 2037 3737 2c2d 3230 6,-226.9 777,-20\n-00014df0: 342e 3631 2037 3936 2e32 362c 2d31 3933 4.61 796.26,-193\n-00014e00: 2e34 3220 3831 382e 3039 2c2d 3138 302e .42 818.09,-180.\n-00014e10: 3938 2038 3336 2e30 322c 2d31 3731 2e35 98 836.02,-171.5\n-00014e20: 3122 2f3e 0a3c 706f 6c79 676f 6e20 6669 1\"/>.....m\n-00014f00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00014f10: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n-00014f20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00014f30: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-00014f40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mod\n-00015090: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000150a0: 6e62 6e78 6d26 2334 353b 2667 743b 6d6f nbnxm->mo\n-000150b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000150c0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n-000150d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000150e0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-000150f0: 2064 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2623 _gromacs_nbnxm&#\n-000151e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000151f0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00015200: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00015210: 3134 3822 2063 6c61 7373 3d22 6564 6765 148\" class=\"edge\n-00015220: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00015230: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-00015240: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n-00015250: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00015260: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib.....\n-00015430: 3c67 2069 643d 2265 6467 6531 3530 2220 .module_src_\n-00015460: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n-00015470: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00015480: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald...\n-000155b0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n-00015620: 756c 655f 7372 635f 6772 6f6d 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739.5\n-00015710: 322c 2d33 3232 2e36 3520 3733 352e 372c 2,-322.65 735.7,\n-00015720: 2d33 3238 2e35 3222 2f3e 0a3c 2f67 3e0a -328.52\"/>.</g>.\n-00015730: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-00015740: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-00015750: 6f63 6573 7320 2d2d 3e0a 3c67 2069 643d ocess -->.<g id=\n-00015760: 226e 6f64 6532 3322 2063 6c61 7373 3d22 \"node23\" class=\"\n-00015770: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n-00015780: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00015790: 5f67 6d78 7072 6570 726f 6365 7373 3c2f _gmxpreprocess</\n-000157a0: 7469 746c 653e 0a3c 656c 6c69 7073 6520 title>.<ellipse \n-000157b0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-000157c0: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n-000157d0: 3d22 3133 3037 2220 6379 3d22 2d31 3033 =\"1307\" cy=\"-103\n-000157e0: 352e 3336 2220 7278 3d22 3538 2e38 3822 5.36\" rx=\"58.88\"\n-000157f0: 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6c3d 2223 ....module_src_grom\n-00016100: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-00016110: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00016120: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n-00016130: 7465 645f 666f 7263 6573 3c2f 7469 746c ted_forces...\n-00016330: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_grom\n-000163b0: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-000163c0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000163d0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-000163e0: 756e 3c2f 7469 746c 653e 0a3c 7061 7468 un......modul\n-00016580: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00016590: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-000165a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000165b0: 726f 6d61 6373 5f66 6674 3c2f 7469 746c romacs_fft</titl\n-000165c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-000165d0: 6f6e 6522 2073 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6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+000105a0: 6179 3d22 352c 3222 2064 3d22 4d39 3230 ay=\"5,2\" d=\"M920\n+000105b0: 2e38 352c 2d33 3938 2e35 3543 3838 312e .85,-398.55C881.\n+000105c0: 3532 2c2d 3338 372e 3532 2038 3035 2e37 52,-387.52 805.7\n+000105d0: 342c 2d33 3636 2e32 3620 3736 322e 3137 4,-366.26 762.17\n+000105e0: 2c2d 3335 342e 3034 222f 3e0a 3c70 6f6c ,-354.04\"/>..\n+00010660: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n+000106d0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000106e0: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+000106f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n+00010700: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n+00010710: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00010720: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00010730: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00010740: 6179 3d22 352c 3222 2064 3d22 4d39 3233 ay=\"5,2\" d=\"M923\n+00010750: 2e33 352c 2d33 3937 2e34 3843 3839 382e .35,-397.48C898.\n+00010760: 3131 2c2d 3338 382e 3238 2038 3536 2e33 11,-388.28 856.3\n+00010770: 352c 2d33 3732 2e36 2038 3231 2e31 372c 5,-372.6 821.17,\n+00010780: 2d33 3537 2e32 3220 3739 362e 3234 2c2d -357.22 796.24,-\n+00010790: 3334 362e 3332 2037 3932 2e32 362c 2d33 346.32 792.26,-3\n+000107a0: 3338 2e30 3420 3736 362e 3137 2c2d 3333 38.04 766.17,-33\n+000107b0: 302e 3335 2037 3331 2e39 322c 2d33 3230 0.35 731.92,-320\n+000107c0: 2e32 3520 3530 302e 3333 2c2d 3239 362e .25 500.33,-296.\n+000107d0: 3031 2034 3033 2e35 342c 2d32 3836 2e31 01 403.54,-286.1\n+000107e0: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.....mod\n+000108d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000108e0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+000108f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010900: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+00010910: 723c 2f74 6974 6c65 3e0a 3c70 6174 6820 r......modu\n+00010b80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00010b90: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00010ba0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010bb0: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+00010bc0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s.\n+00010c70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..<\n+00010ce0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+00010d50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00010d60: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+00010d70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010d80: 636f 6d70 6174 3c2f 7469 746c 653e 0a3c compat.<\n+00010d90: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00010da0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00010db0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00010dc0: 6179 3d22 352c 3222 2064 3d22 4d39 3236 ay=\"5,2\" d=\"M926\n+00010dd0: 2e38 392c 2d33 3935 2e39 3343 3930 382e .89,-395.93C908.\n+00010de0: 3739 2c2d 3338 362e 3620 3838 312e 3133 79,-386.6 881.13\n+00010df0: 2c2d 3337 312e 3820 3835 382e 3137 2c2d ,-371.8 858.17,-\n+00010e00: 3335 372e 3232 2038 3431 2e30 312c 2d33 357.22 841.01,-3\n+00010e10: 3436 2e33 3320 3833 392e 3932 2c2d 3333 46.33 839.92,-33\n+00010e20: 382e 3139 2038 3231 2e31 372c 2d33 3330 8.19 821.17,-330\n+00010e30: 2e33 3520 3733 382e 3135 2c2d 3239 352e .35 738.15,-295.\n+00010e40: 3634 2036 3332 2e31 352c 2d32 3835 2e37 64 632.15,-285.7\n+00010e50: 3520 3537 332e 3038 2c2d 3238 322e 3936 5 573.08,-282.96\n+00010e60: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.....m\n+00010f20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010f30: 735f 6d69 6d69 633c 2f74 6974 6c65 3e0a s_mimic.\n+00010f40: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .mimic....mo\n+00011070: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011080: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00011090: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000110a0: 735f 6d69 6d69 633c 2f74 6974 6c65 3e0a s_mimic.\n+000110b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_grom\n+00011220: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00011230: 6573 3c2f 7469 746c 653e 0a3c 656c 6c69 es..\n+000112f0: 6170 706c 6965 645f 666f 7263 6573 3c2f applied_forces....modu\n+00011380: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00011390: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+000113a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000113b0: 6170 706c 6965 645f 666f 7263 6573 3c2f applied_forces</\n+000113c0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000113d0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000113e0: 2272 6564 2220 643d 224d 3937 362e 3636 \"red\" d=\"M976.66\n+000113f0: 2c2d 3430 332e 3531 4331 3130 312e 3436 ,-403.51C1101.46\n+00011400: 2c2d 3339 342e 3731 2031 3537 342e 3737 ,-394.71 1574.77\n+00011410: 2c2d 3336 312e 3337 2031 3734 372c 2d33 ,-361.37 1747,-3\n+00011420: 3439 2e32 3422 2f3e 0a3c 706f 6c79 676f 49.24\"/>.<polygo\n+00011430: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+00011440: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+00011450: 3d22 3137 3437 2e34 352c 2d33 3532 2e37 =\"1747.45,-352.7\n+00011460: 3120 3137 3537 2e31 382c 2d33 3438 2e35 1 1757.18,-348.5\n+00011470: 3220 3137 3436 2e39 362c 2d33 3435 2e37 2 1746.96,-345.7\n+00011480: 3320 3137 3437 2e34 352c 2d33 3532 2e37 3 1747.45,-352.7\n+00011490: 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 1\"/>.</g>.<!-- m\n+000114a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000114b0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000114c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000114d0: 6373 5f65 7761 6c64 202d 2d3e 0a3c 6720 cs_ewald -->.<g \n+000114e0: 6964 3d22 6564 6765 3932 2220 636c 6173 id=\"edge92\" clas\n+000114f0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00011500: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00011510: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+00011520: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00011530: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald</titl\n+00011540: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011550: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00011560: 2220 643d 224d 3937 372e 3236 2c2d 3430 \" d=\"M977.26,-40\n+00011570: 352e 3537 4331 3132 302e 3735 2c2d 3430 5.57C1120.75,-40\n+00011580: 342e 3936 2031 3731 392e 3534 2c2d 3339 4.96 1719.54,-39\n+00011590: 392e 3835 2031 3930 312e 3137 2c2d 3335 9.85 1901.17,-35\n+000115a0: 372e 3232 2032 3033 372e 3533 2c2d 3332 7.22 2037.53,-32\n+000115b0: 352e 3231 2032 3038 362e 3337 2c2d 3332 5.21 2086.37,-32\n+000115c0: 352e 3534 2032 3139 302e 3137 2c2d 3233 5.54 2190.17,-23\n+000115d0: 312e 3438 2032 3230 362e 3234 2c2d 3231 1.48 2206.24,-21\n+000115e0: 362e 3931 2032 3231 372e 3538 2c2d 3139 6.91 2217.58,-19\n+000115f0: 342e 3731 2032 3232 342e 3339 2c2d 3137 4.71 2224.39,-17\n+00011600: 382e 3138 222f 3e0a 3c70 6f6c 7967 6f6e 8.18\"/>.<polygon\n+00011610: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n+00011620: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n+00011630: 2232 3232 372e 3639 2c2d 3137 392e 3333 \"2227.69,-179.33\n+00011640: 2032 3232 382e 3034 2c2d 3136 382e 3734 2228.04,-168.74\n+00011650: 2032 3232 312e 3137 2c2d 3137 362e 3820 2221.17,-176.8 \n+00011660: 3232 3237 2e36 392c 2d31 3739 2e33 3322 2227.69,-179.33\"\n+00011670: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+00011680: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00011690: 7075 6c6c 696e 6720 2d2d 3e0a 3c67 2069 pulling -->.<g i\n+000116a0: 643d 226e 6f64 6533 3122 2063 6c61 7373 d=\"node31\" class\n+000116b0: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+000116c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000116d0: 6373 5f70 756c 6c69 6e67 3c2f 7469 746c cs_pulling</titl\n+000116e0: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n+000116f0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00011700: 653d 2262 6c61 636b 2220 6378 3d22 3633 e=\"black\" cx=\"63\n+00011710: 322e 3137 2220 6379 3d22 2d33 3433 2e37 2.17\" cy=\"-343.7\n+00011720: 3922 2072 783d 2233 312e 3233 2220 7279 9\" rx=\"31.23\" ry\n+00011730: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00011740: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00011750: 6464 6c65 2220 783d 2236 3332 2e31 3722 ddle\" x=\"632.17\"\n+00011760: 2079 3d22 2d33 3431 2e32 3922 2066 6f6e y=\"-341.29\" fon\n+00011770: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n+00011780: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n+00011790: 302e 3030 223e 7075 6c6c 696e 673c 2f74 0.00\">pulling</t\n+000117a0: 6578 743e 0a3c 2f67 3e0a 3c21 2d2d 206d ext>.</g>.<!-- m\n+000117b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000117c0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000117d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000117e0: 6373 5f70 756c 6c69 6e67 202d 2d3e 0a3c cs_pulling -->.<\n+000117f0: 6720 6964 3d22 6564 6765 3130 3022 2063 g id=\"edge100\" c\n+00011800: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00011810: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00011820: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00011830: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00011840: 6772 6f6d 6163 735f 7075 6c6c 696e 673c gromacs_pulling<\n+00011850: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00011860: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00011870: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00011880: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00011890: 2220 643d 224d 3931 382e 3332 2c2d 3430 \" d=\"M918.32,-40\n+000118a0: 302e 3543 3837 312e 3536 2c2d 3339 312e 0.5C871.56,-391.\n+000118b0: 3820 3737 342e 3238 2c2d 3337 332e 3536 8 774.28,-373.56\n+000118c0: 2036 3932 2e31 372c 2d33 3537 2e32 3220 692.17,-357.22 \n+000118d0: 3638 342e 3738 2c2d 3335 352e 3735 2036 684.78,-355.75 6\n+000118e0: 3736 2e38 392c 2d33 3534 2e31 3420 3636 76.89,-354.14 66\n+000118f0: 392e 3333 2c2d 3335 322e 3538 222f 3e0a 9.33,-352.58\"/>.\n+00011900: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00011910: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+00011920: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+00011930: 2236 3639 2e38 332c 2d33 3439 2e31 3120 \"669.83,-349.11 \n+00011940: 3635 392e 3333 2c2d 3335 302e 3531 2036 659.33,-350.51 6\n+00011950: 3638 2e34 312c 2d33 3535 2e39 3720 3636 68.41,-355.97 66\n+00011960: 392e 3833 2c2d 3334 392e 3131 222f 3e0a 9.83,-349.11\"/>.\n+00011970: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00011980: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00011990: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+000119a0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+000119b0: 786c 6962 202d 2d3e 0a3c 6720 6964 3d22 xlib -->.<g id=\"\n+000119c0: 6564 6765 3934 2220 636c 6173 733d 2265 edge94\" class=\"e\n+000119d0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000119e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000119f0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00011a00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011a10: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+00011a20: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+00011ae0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+00011b50: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+00011ba0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00011bb0: 735f 7265 7374 7261 696e 743c 2f74 6974 s_restraint</tit\n+00011bc0: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+00011bd0: 6533 3522 3e3c 6120 786c 696e 6b3a 6872 e35\"><a xlink:hr\n+00011be0: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+00011bf0: 655f 5f72 6573 7472 6169 6e74 2e78 6874 e__restraint.xht\n+00011c00: 6d6c 2220 7461 7267 6574 3d22 5f74 6f70 ml\" target=\"_top\n+00011c10: 2220 786c 696e 6b3a 7469 746c 653d 2272 \" xlink:title=\"r\n+00011c20: 6573 7472 6169 6e74 223e 0a3c 656c 6c69 estraint\">.<elli\n+00011c30: 7073 6520 6669 6c6c 3d22 6e6f 6e65 2220 pse fill=\"none\" \n+00011c40: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n+00011c50: 783d 2231 3039 322e 3137 2220 6379 3d22 x=\"1092.17\" cy=\"\n+00011c60: 2d32 3830 2e39 3222 2072 783d 2233 362e -280.92\" rx=\"36.\n+00011c70: 3534 2220 7279 3d22 3133 2e33 3722 2f3e 54\" ry=\"13.37\"/>\n+00011c80: 0a3c 7465 7874 2074 6578 742d 616e 6368 .<text text-anch\n+00011c90: 6f72 3d22 6d69 6464 6c65 2220 783d 2231 or=\"middle\" x=\"1\n+00011ca0: 3039 322e 3137 2220 793d 222d 3237 382e 092.17\" y=\"-278.\n+00011cb0: 3432 2220 666f 6e74 2d66 616d 696c 793d 42\" font-family=\n+00011cc0: 2246 7265 6553 616e 7322 2066 6f6e 742d \"FreeSans\" font-\n+00011cd0: 7369 7a65 3d22 3130 2e30 3022 3e72 6573 size=\"10.00\">res\n+00011ce0: 7472 6169 6e74 3c2f 7465 7874 3e0a 3c2f traint</text>.</\n+00011cf0: 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d a>.</g>.</g>.<!-\n+00011d00: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00011d10: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00011d20: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00011d30: 6f6d 6163 735f 7265 7374 7261 696e 7420 omacs_restraint \n+00011d40: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n+00011d50: 3038 2220 636c 6173 733d 2265 6467 6522 08\" class=\"edge\"\n+00011d60: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00011d70: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00011d80: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00011d90: 5f73 7263 5f67 726f 6d61 6373 5f72 6573 _src_gromacs_res\n+00011da0: 7472 6169 6e74 3c2f 7469 746c 653e 0a3c traint.<\n+00011db0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00011dc0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00011dd0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00011de0: 6179 3d22 352c 3222 2064 3d22 4d39 3634 ay=\"5,2\" d=\"M964\n+00011df0: 2e32 382c 2d33 3935 2e36 3343 3938 302e .28,-395.63C980.\n+00011e00: 3031 2c2d 3338 362e 3534 2031 3030 332e 01,-386.54 1003.\n+00011e10: 3036 2c2d 3337 322e 3239 2031 3032 312e 06,-372.29 1021.\n+00011e20: 3137 2c2d 3335 372e 3232 2031 3034 312e 17,-357.22 1041.\n+00011e30: 3633 2c2d 3334 302e 3139 2031 3036 322e 63,-340.19 1062.\n+00011e40: 3139 2c2d 3331 372e 3635 2031 3037 352e 19,-317.65 1075.\n+00011e50: 3838 2c2d 3330 312e 3638 222f 3e0a 3c70 88,-301.68\"/>.....\n+00011f40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00011f50: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+00011f60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00011f70: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n+00011f80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00011f90: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n+00011fa0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n+00011fb0: 7272 6179 3d22 352c 3222 2064 3d22 4d39 rray=\"5,2\" d=\"M9\n+00011fc0: 3737 2e32 312c 2d34 3035 2e31 3743 3131 77.21,-405.17C11\n+00011fd0: 3239 2e31 362c 2d34 3032 2e36 3320 3137 29.16,-402.63 17\n+00011fe0: 3930 2e36 352c 2d33 3839 2e37 3720 3138 90.65,-389.77 18\n+00011ff0: 3736 2e31 372c 2d33 3537 2e32 3220 3138 76.17,-357.22 18\n+00012000: 3932 2e35 332c 2d33 3530 2e39 3920 3139 92.53,-350.99 19\n+00012010: 3237 2e37 2c2d 3332 302e 3720 3139 3530 27.7,-320.7 1950\n+00012020: 2e30 372c 2d33 3030 2e34 3822 2f3e 0a3c .07,-300.48\"/>.<\n+00012030: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+00012040: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+00012050: 636b 2220 706f 696e 7473 3d22 3139 3532 ck\" points=\"1952\n+00012060: 2e36 342c 2d33 3032 2e38 3720 3139 3537 .64,-302.87 1957\n+00012070: 2e36 382c 2d32 3933 2e35 3520 3139 3437 .68,-293.55 1947\n+00012080: 2e39 332c 2d32 3937 2e37 2031 3935 322e .93,-297.7 1952.\n+00012090: 3634 2c2d 3330 322e 3837 222f 3e0a 3c2f 64,-302.87\"/>.</\n+000120a0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000120b0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+000120c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000120d0: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n+000120e0: 6564 5f66 6f72 6365 7320 2d2d 3e0a 3c67 ed_forces -->.<g\n+000120f0: 2069 643d 2265 6467 6539 3622 2063 6c61 id=\"edge96\" cla\n+00012100: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00012110: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00012120: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00012130: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00012140: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n+00012150: 6365 733c 2f74 6974 6c65 3e0a 3c70 6174 ces...\n+00012280: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+000122f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012300: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00012310: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00012320: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n+00012330: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00012340: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00012350: 3d22 2332 3832 6663 6322 2064 3d22 4d39 =\"#282fcc\" d=\"M9\n+00012360: 3532 2e31 372c 2d34 3230 2e32 3543 3935 52.17,-420.25C95\n+00012370: 332e 352c 2d34 3237 2e35 3920 3935 342e 3.5,-427.59 954.\n+00012380: 3133 2c2d 3433 372e 3038 2039 3533 2e39 13,-437.08 953.9\n+00012390: 372c 2d34 3435 2e36 3922 2f3e 0a3c 706f 7,-445.69\"/>.<po\n+000123a0: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n+000123b0: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n+000123c0: 3266 6363 2220 706f 696e 7473 3d22 3935 2fcc\" points=\"95\n+000123d0: 302e 3437 2c2d 3434 352e 3732 2039 3533 0.47,-445.72 953\n+000123e0: 2e33 342c 2d34 3535 2e39 3120 3935 372e .34,-455.91 957.\n+000123f0: 3435 2c2d 3434 362e 3135 2039 3530 2e34 45,-446.15 950.4\n+00012400: 372c 2d34 3435 2e37 3222 2f3e 0a3c 2f67 7,-445.72\"/>.</g\n+00012410: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00012420: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+00012430: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00012440: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n+00012450: 6172 6520 2d2d 3e0a 3c67 2069 643d 2265 are -->.<g id=\"e\n+00012460: 6467 6531 3036 2220 636c 6173 733d 2265 dge106\" class=\"e\n+00012470: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00012480: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00012490: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+000124a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000124b0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n+000124c0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000124d0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+000124e0: 6662 6622 2064 3d22 4d39 3135 2e36 312c fbf\" d=\"M915.61,\n+000124f0: 2d34 3033 2e38 3643 3737 352e 3631 2c2d -403.86C775.61,-\n+00012500: 3339 352e 3235 2032 3032 2e31 372c 2d33 395.25 202.17,-3\n+00012510: 3535 2e34 3920 3230 322e 3137 2c2d 3238 55.49 202.17,-28\n+00012520: 312e 3932 2032 3032 2e31 372c 2d32 3831 1.92 202.17,-281\n+00012530: 2e39 3220 3230 322e 3137 2c2d 3238 312e .92 202.17,-281.\n+00012540: 3932 2032 3032 2e31 372c 2d31 3534 2e31 92 202.17,-154.1\n+00012550: 3820 3230 322e 3137 2c2d 3531 2e37 3320 8 202.17,-51.73 \n+00012560: 3138 3731 2e30 322c 2d33 332e 3333 2032 1871.02,-33.33 2\n+00012570: 3138 322e 3434 2c2d 3330 2e37 3922 2f3e 182.44,-30.79\"/>\n+00012580: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00012590: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+000125a0: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+000125b0: 3d22 3231 3832 2e35 352c 2d33 342e 3239 =\"2182.55,-34.29\n+000125c0: 2032 3139 322e 3533 2c2d 3330 2e37 3120 2192.53,-30.71 \n+000125d0: 3231 3832 2e35 2c2d 3237 2e32 3920 3231 2182.5,-27.29 21\n+000125e0: 3832 2e35 352c 2d33 342e 3239 222f 3e0a 82.55,-34.29\"/>.\n+000125f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00012600: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00012610: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00012620: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00012630: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n+00012640: 2265 6467 6539 3822 2063 6c61 7373 3d22 \"edge98\" class=\"\n+00012650: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00012660: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00012670: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00012680: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00012690: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n+000126a0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000126b0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n+000126c0: 2064 3d22 4d39 3731 2e33 362c 2d34 3134 d=\"M971.36,-414\n+000126d0: 2e37 3643 3937 372e 382c 2d34 3136 2e35 .76C977.8,-416.5\n+000126e0: 3420 3938 342e 3733 2c2d 3431 382e 3432 4 984.73,-418.42\n+000126f0: 2039 3931 2e31 372c 2d34 3230 2e30 3920 991.17,-420.09 \n+00012700: 3130 3536 2e36 392c 2d34 3337 2e31 3120 1056.69,-437.11 \n+00012710: 3130 3937 2e33 332c 2d34 3032 2e38 3720 1097.33,-402.87 \n+00012720: 3131 3339 2e31 372c 2d34 3536 2e30 3920 1139.17,-456.09 \n+00012730: 3131 3436 2e35 342c 2d34 3635 2e34 3820 1146.54,-465.48 \n+00012740: 3131 3432 2e39 342c 2d34 3731 2e36 3320 1142.94,-471.63 \n+00012750: 3131 3339 2e31 372c 2d34 3832 2e39 3620 1139.17,-482.96 \n+00012760: 3131 3332 2e38 342c 2d35 3031 2e39 3320 1132.84,-501.93 \n+00012770: 3131 3138 2e34 392c 2d34 3939 2e39 3920 1118.49,-499.99 \n+00012780: 3131 3132 2e31 372c 2d35 3138 2e39 3620 1112.17,-518.96 \n+00012790: 3131 3038 2e33 392c 2d35 3330 2e32 3920 1108.39,-530.29 \n+000127a0: 3131 3036 2e38 352c 2d35 3335 2e31 3420 1106.85,-535.14 \n+000127b0: 3131 3132 2e31 372c 2d35 3435 2e38 3320 1112.17,-545.83 \n+000127c0: 3131 3238 2e33 332c 2d35 3738 2e33 3620 1128.33,-578.36 \n+000127d0: 3133 3436 2e30 392c 2d37 3139 2e34 3220 1346.09,-719.42 \n+000127e0: 3133 3739 2e31 372c 2d37 3334 2e34 3420 1379.17,-734.44 \n+000127f0: 3134 3137 2e36 392c 2d37 3531 2e39 3320 1417.69,-751.93 \n+00012800: 3134 3634 2e32 352c 2d37 3635 2e32 3820 1464.25,-765.28 \n+00012810: 3134 3937 2c2d 3737 332e 3439 222f 3e0a 1497,-773.49\"/>.\n+00012820: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 <polygon fill=\"r\n+00012830: 6564 2220 7374 726f 6b65 3d22 7265 6422 ed\" stroke=\"red\"\n+00012840: 2070 6f69 6e74 733d 2231 3439 362e 3537 points=\"1496.57\n+00012850: 2c2d 3737 362e 3939 2031 3530 372e 3131 ,-776.99 1507.11\n+00012860: 2c2d 3737 352e 3937 2031 3439 382e 3234 ,-775.97 1498.24\n+00012870: 2c2d 3737 302e 3139 2031 3439 362e 3537 ,-770.19 1496.57\n+00012880: 2c2d 3737 362e 3939 222f 3e0a 3c2f 673e ,-776.99\"/>.</g>\n+00012890: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+000128a0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+000128b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000128c0: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n+000128d0: 645f 666f 7263 6573 5f61 7768 202d 2d3e d_forces_awh -->\n+000128e0: 0a3c 6720 6964 3d22 6564 6765 3837 2220 .<g id=\"edge87\" \n+000128f0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00012900: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00012910: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+00012920: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00012930: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00012940: 5f66 6f72 6365 735f 6177 683c 2f74 6974 _forces_awh</tit\n+00012950: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00012960: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00012970: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00012980: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00012990: 224d 3937 312e 3333 2c2d 3431 342e 3839 \"M971.33,-414.89\n+000129a0: 4339 3737 2e37 372c 2d34 3136 2e36 3620 C977.77,-416.66 \n+000129b0: 3938 342e 3731 2c2d 3431 382e 3531 2039 984.71,-418.51 9\n+000129c0: 3931 2e31 372c 2d34 3230 2e30 3920 3130 91.17,-420.09 10\n+000129d0: 3635 2e33 332c 2d34 3338 2e32 3720 3131 65.33,-438.27 11\n+000129e0: 3131 2e31 362c 2d33 3936 2e37 3120 3131 11.16,-396.71 11\n+000129f0: 3539 2e31 372c 2d34 3536 2e30 3920 3131 59.17,-456.09 11\n+00012a00: 3731 2e32 372c 2d34 3731 2e30 3720 3131 71.27,-471.07 11\n+00012a10: 3636 2e30 332c 2d34 3933 2e34 2031 3135 66.03,-493.4 115\n+00012a20: 392e 3236 2c2d 3530 392e 3836 222f 3e0a 9.26,-509.86\"/>.\n+00012a30: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00012a40: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+00012a50: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+00012a60: 2231 3135 352e 3936 2c2d 3530 382e 3638 \"1155.96,-508.68\n+00012a70: 2031 3135 352c 2d35 3139 2e32 3320 3131 1155,-519.23 11\n+00012a80: 3632 2e33 332c 2d35 3131 2e35 3820 3131 62.33,-511.58 11\n+00012a90: 3535 2e39 362c 2d35 3038 2e36 3822 2f3e 55.96,-508.68\"/>\n+00012aa0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00012ab0: 655f 7372 635f 6772 6f6d 6163 735f 656e e_src_gromacs_en\n+00012ac0: 6572 6779 616e 616c 7973 6973 202d 2d3e ergyanalysis -->\n+00012ad0: 0a3c 6720 6964 3d22 6e6f 6465 3137 2220 .<g id=\"node17\" \n+00012ae0: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n+00012af0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00012b00: 6772 6f6d 6163 735f 656e 6572 6779 616e gromacs_energyan\n+00012b10: 616c 7973 6973 3c2f 7469 746c 653e 0a3c alysis.<\n+00012b20: 6720 6964 3d22 615f 6e6f 6465 3137 223e g id=\"a_node17\">\n+00012b30: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 .\n+00012b90: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .energyanaly\n+00012c50: 7369 733c 2f74 6578 743e 0a3c 2f61 3e0a sis..\n+00012c60: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....module_src_grom\n+00012cf0: 6163 735f 656e 6572 6779 616e 616c 7973 acs_energyanalys\n+00012d00: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n+00012d10: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+00012d20: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline..<\n+00012db0: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+00012dc0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+00012dd0: 636b 2220 706f 696e 7473 3d22 3730 342e ck\" points=\"704.\n+00012de0: 3836 2c2d 3938 322e 3435 2036 3934 2e32 86,-982.45 694.2\n+00012df0: 392c 2d39 3833 2e30 3420 3730 322e 3932 9,-983.04 702.92\n+00012e00: 2c2d 3938 392e 3138 2037 3034 2e38 362c ,-989.18 704.86,\n+00012e10: 2d39 3832 2e34 3522 2f3e 0a3c 2f67 3e0a -982.45\"/>..\n+00012e20: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n+00012ea0: 6d61 6373 5f65 6e65 7267 7961 6e61 6c79 macs_energyanaly\n+00012eb0: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+00012ec0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00012ed0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......module_\n+00013060: 7372 635f 6772 6f6d 6163 735f 656e 6572 src_gromacs_ener\n+00013070: 6779 616e 616c 7973 6973 2623 3435 3b26 gyanalysis-&\n+00013080: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00013090: 6f6d 6163 735f 7374 6174 6973 7469 6373 omacs_statistics\n+000130a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n+00013210: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00013220: 656e 6572 6779 616e 616c 7973 6973 2623 energyanalysis&#\n+00013230: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00013240: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n+00013250: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+00013340: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00013350: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+00013360: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+00013370: 3133 3235 2e33 312c 2d31 3039 302e 3620 1325.31,-1090.6 \n+00013380: 3133 3335 2e38 352c 2d31 3038 392e 3531 1335.85,-1089.51\n+00013390: 2031 3332 362e 3934 2c2d 3130 3833 2e37 1326.94,-1083.7\n+000133a0: 3920 3133 3235 2e33 312c 2d31 3039 302e 9 1325.31,-1090.\n+000133b0: 3622 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6\"/>...<\n+00013400: 6720 6964 3d22 6564 6765 3131 3522 2063 g id=\"edge115\" c\n+00013410: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00013430: 726f 6d61 6373 5f74 6162 6c65 7326 2334 romacs_tables\n+00013440: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00013450: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+00013460: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>...\n+00013660: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+000136d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000136e0: 735f 7461 626c 6573 2623 3435 3b26 6774 s_tables->\n+000136f0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00013700: 6163 735f 6d64 7370 616e 3c2f 7469 746c acs_mdspan</titl\n+00013710: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00013720: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00013730: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00013740: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00013750: 4d31 3939 302e 3032 2c2d 3230 342e 3733 M1990.02,-204.73\n+00013760: 4331 3939 332e 3031 2c2d 3139 372e 3136 C1993.01,-197.16\n+00013770: 2031 3939 362e 3932 2c2d 3138 372e 3233 1996.92,-187.23\n+00013780: 2032 3030 302e 3433 2c2d 3137 382e 3333 2000.43,-178.33\n+00013790: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+000137a0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+000137b0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+000137c0: 6e74 733d 2232 3030 332e 3734 2c2d 3137 nts=\"2003.74,-17\n+000137d0: 392e 3438 2032 3030 342e 3135 2c2d 3136 9.48 2004.15,-16\n+000137e0: 382e 3839 2031 3939 372e 3233 2c2d 3137 8.89 1997.23,-17\n+000137f0: 362e 3931 2032 3030 332e 3734 2c2d 3137 6.91 2003.74,-17\n+00013800: 392e 3438 222f 3e0a 3c2f 673e 0a3c 212d 9.48\"/>.</g>.<!-\n+00013810: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00013820: 6d61 6373 5f74 6162 6c65 7326 2334 353b macs_tables-\n+00013830: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00013840: 726f 6d61 6373 5f6d 6474 7970 6573 202d romacs_mdtypes -\n+00013850: 2d3e 0a3c 6720 6964 3d22 6564 6765 3131 ->.<g id=\"edge11\n+00013860: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+00013870: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00013880: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n+00013890: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000138a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000138b0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes.....\n+00013a80: 3c67 2069 643d 226e 6f64 6532 3022 2063 .module_src_g\n+00013ab0: 726f 6d61 6373 5f74 696d 696e 673c 2f74 romacs_timing..<\n+00013b20: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00013b30: 3d22 6d69 6464 6c65 2220 783d 2231 3538 =\"middle\" x=\"158\n+00013b40: 372e 3137 2220 793d 222d 3834 342e 3235 7.17\" y=\"-844.25\n+00013b50: 2220 666f 6e74 2d66 616d 696c 793d 2246 \" font-family=\"F\n+00013b60: 7265 6553 616e 7322 2066 6f6e 742d 7369 reeSans\" font-si\n+00013b70: 7a65 3d22 3130 2e30 3022 3e74 696d 696e ze=\"10.00\">timin\n+00013b80: 673c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 g....module_\n+00013c00: 7372 635f 6772 6f6d 6163 735f 7469 6d69 src_gromacs_timi\n+00013c10: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n+00013c20: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00013c30: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types...\n+00013d20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00013da0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+00013db0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+00013dc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00013dd0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+00013de0: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line......m\n+00013f80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00013f90: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+00013fa0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+00013fb0: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+00013fc0: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n+00013fd0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+00014140: 0a3c 6720 6964 3d22 6564 6765 3133 3322 ..<\n+00014160: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00014170: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+00014180: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+00014190: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000141a0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio..\n+00014290: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+00014310: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+00014320: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+00014330: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00014340: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n+00014350: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00014360: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00014370: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00014380: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00014390: 643d 224d 3134 3839 2e35 2c2d 3833 392e d=\"M1489.5,-839.\n+000143a0: 3539 4331 3532 302e 3932 2c2d 3833 332e 59C1520.92,-833.\n+000143b0: 3520 3135 3539 2e30 362c 2d38 3231 2e33 5 1559.06,-821.3\n+000143c0: 3920 3135 3835 2e31 372c 2d37 3937 2e33 9 1585.17,-797.3\n+000143d0: 3120 3136 3138 2e38 2c2d 3736 362e 3239 1 1618.8,-766.29\n+000143e0: 2031 3633 332e 3135 2c2d 3731 322e 3434 1633.15,-712.44\n+000143f0: 2031 3633 382e 3831 2c2d 3638 312e 3933 1638.81,-681.93\n+00014400: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon 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7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014500: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+00014510: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+00014520: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00014530: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......m\n+000146c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000146d0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+000146e0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+000146f0: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+00014700: 736b 6173 7369 676e 6d65 6e74 3c2f 7469 skassignment</ti\n+00014710: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00014720: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n+00014730: 6564 2220 643d 224d 3134 3336 2e37 342c ed\" d=\"M1436.74,\n+00014740: 2d38 3333 2e33 3243 3134 3436 2e34 312c -833.32C1446.41,\n+00014750: 2d37 3834 2e32 3720 3134 3738 2e30 342c -784.27 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3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00014850: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+00014860: 6563 202d 2d3e 0a3c 6720 6964 3d22 6564 ec -->.<g id=\"ed\n+00014870: 6765 3132 3422 2063 6c61 7373 3d22 6564 ge124\" class=\"ed\n+00014880: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00014890: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000148a0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+000148b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000148c0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+000148d0: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c......module_src_grom\n+00014b20: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00014b30: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00014b40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014b50: 6d64 7275 6e3c 2f74 6974 6c65 3e0a 3c70 mdrun......m\n+00014dc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014dd0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+00014de0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+00014df0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+00014e00: 6d70 6174 3c2f 7469 746c 653e 0a3c 7061 mpat......module\n+00014fd0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+00014fe0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+00014ff0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00015000: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald</\n+00015010: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00015020: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00015030: 2272 6564 2220 643d 224d 3134 3838 2e37 \"red\" d=\"M1488.7\n+00015040: 352c 2d38 3339 2e33 3843 3135 3833 2e34 5,-839.38C1583.4\n+00015050: 332c 2d38 3238 2e32 2031 3737 302e 3834 3,-828.2 1770.84\n+00015060: 2c2d 3830 352e 3438 2031 3830 302e 3137 ,-805.48 1800.17\n+00015070: 2c2d 3739 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-193.94 2256.24,\n+00015160: 2d31 3732 2e36 3822 2f3e 0a3c 706f 6c79 -172.68\"/>.<poly\n+00015170: 676f 6e20 6669 6c6c 3d22 7265 6422 2073 gon fill=\"red\" s\n+00015180: 7472 6f6b 653d 2272 6564 2220 706f 696e troke=\"red\" poin\n+00015190: 7473 3d22 3232 3538 2e32 342c 2d31 3639 ts=\"2258.24,-169\n+000151a0: 2e38 3120 3232 3438 2e31 312c 2d31 3636 .81 2248.11,-166\n+000151b0: 2e36 3920 3232 3534 2e30 382c 2d31 3735 .69 2254.08,-175\n+000151c0: 2e34 3420 3232 3538 2e32 342c 2d31 3639 .44 2258.24,-169\n+000151d0: 2e38 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d .81\"/>.</g>.<!--\n+000151e0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+000151f0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00015200: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00015210: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015220: 7075 6c6c 696e 6720 2d2d 3e0a 3c67 2069 pulling -->.<g i\n+00015230: 643d 2265 6467 6531 3238 2220 636c 6173 d=\"edge128\" clas\n+00015240: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00015250: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00015260: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00015270: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00015280: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00015290: 7075 6c6c 696e 673c 2f74 6974 6c65 3e0a pulling.\n+000152a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+000154c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000154d0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+000154e0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000154f0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+00015500: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....<\n+000156c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000156d0: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+000156e0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+000156f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015700: 6373 5f72 616e 646f 6d20 2d2d 3e0a 3c67 cs_random -->..module_src_gr\n+00015740: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00015750: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00015760: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015770: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n+00015780: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n+00015860: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n+000158d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n+00015950: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015960: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+00015970: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n+00015980: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00015990: 6973 7465 645f 666f 7263 6573 3c2f 7469 isted_forces</ti\n+000159a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000159b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+000159c0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+000159d0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+000159e0: 3d22 4d31 3433 392e 3037 2c2d 3833 332e =\"M1439.07,-833.\n+000159f0: 3133 4331 3434 322e 3732 2c2d 3832 332e 13C1442.72,-823.\n+00015a00: 3434 2031 3434 372e 3636 2c2d 3830 392e 44 1447.66,-809.\n+00015a10: 3636 2031 3435 312e 3137 2c2d 3739 372e 66 1451.17,-797.\n+00015a20: 3331 2031 3530 342e 3439 2c2d 3630 392e 31 1504.49,-609.\n+00015a30: 3533 2031 3534 372e 3334 2c2d 3337 372e 53 1547.34,-377.\n+00015a40: 3234 2031 3536 302e 322c 2d33 3034 2e36 24 1560.2,-304.6\n+00015a50: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.<polygon fi\n+00015a60: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+00015a70: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+00015a80: 696e 7473 3d22 3135 3633 2e37 322c 2d33 ints=\"1563.72,-3\n+00015a90: 3034 2e38 3720 3135 3632 2e30 312c 2d32 04.87 1562.01,-2\n+00015aa0: 3934 2e34 3220 3135 3536 2e38 322c 2d33 94.42 1556.82,-3\n+00015ab0: 3033 2e36 3620 3135 3633 2e37 322c 2d33 03.66 1563.72,-3\n+00015ac0: 3034 2e38 3722 2f3e 0a3c 2f67 3e0a 3c21 04.87\"/>.</g>.<!\n+00015ad0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00015ae0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+00015af0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+00015b00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00015b10: 735f 6d64 7275 6e75 7469 6c69 7479 202d s_mdrunutility -\n+00015b20: 2d3e 0a3c 6720 6964 3d22 6564 6765 3132 ->.<g id=\"edge12\n+00015b30: 3022 2063 6c61 7373 3d22 6564 6765 223e 0\" class=\"edge\">\n+00015b40: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00015b50: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+00015b60: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n+00015b70: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015b80: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+00015b90: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity....\n+00015cc0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+00015d10: 3c67 2069 643d 2265 6467 6531 3231 2220 .module_src_\n+00015d40: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n+00015d50: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n+00015d60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00015d70: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes.....\n+00015eb0: 3c67 2069 643d 2265 6467 6531 3335 2220 .module_src_\n+00015ee0: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n+00015ef0: 6c64 796e 616d 6963 7326 2334 353b 2667 ldynamics-&g\n+00015f00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00015f10: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+00015f20: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n+00015fd0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n+000162e0: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n+000162f0: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n+00016300: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00016310: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00016320: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+00016690: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000166a0: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n+000166b0: 6963 7326 2334 353b 2667 743b 6d6f 6475 ics->modu\n+000166c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000166d0: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib.....mo\n+00016700: 2064 3d22 4d38 3135 2e36 322c 2d32 3637 d=\"M815.62,-267\n+00016710: 2e33 3843 3833 342e 3236 2c2d 3233 362e .38C834.26,-236.\n+00016720: 3034 2038 3833 2e30 372c 2d31 3533 2e39 04 883.07,-153.9\n+00016730: 3920 3930 362e 3339 2c2d 3131 342e 3737 9 906.39,-114.77\n+00016740: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00016750: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00016760: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+00016770: 6e74 733d 2239 3039 2e36 342c 2d31 3136 nts=\"909.64,-116\n+00016780: 2e31 3720 3931 312e 3734 2c2d 3130 352e .17 911.74,-105.\n+00016790: 3738 2039 3033 2e36 322c 2d31 3132 2e35 78 903.62,-112.5\n+000167a0: 3920 3930 392e 3634 2c2d 3131 362e 3137 9 909.64,-116.17\n+000167b0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n 000167c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000167d0: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n-000167e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000167f0: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-00016800: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline....<\n-00016900: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00016910: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00016920: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00016930: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00016940: 6d64 6c69 6220 2d2d 3e0a 3c67 2069 643d mdlib -->..m\n-00016970: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00016980: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n-00016990: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000169a0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-000169b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n-00016b20: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n-00016c10: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00016c20: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-00016c30: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016c40: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm</tit\n-00016c50: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00016c60: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-00016c70: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" 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lass=\"edge\">.<ti\n-00016e50: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-00016e60: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00016e70: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00016e80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00016e90: 6f70 7469 6f6e 733c 2f74 6974 6c65 3e0a options.\n-00016ea0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-00017040: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-00017080: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00017090: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000170a0: 613c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 a..\n-00017100: 3c74 6578 7420 7465 7874 2d61 6e63 686f gmxana<\n-00017160: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....mod\n-000171e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000171f0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-00017200: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00017210: 5f67 726f 6d61 6373 5f67 6d78 616e 613c _gromacs_gmxana<\n-00017220: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00017230: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00017240: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n-00017250: 3335 362e 3738 2c2d 3130 3238 2e31 3843 356.78,-1028.18C\n-00017260: 3134 3533 2e32 372c 2d31 3031 362e 3232 1453.27,-1016.22\n-00017270: 2031 3636 342e 322c 2d39 3930 2e30 3720 1664.2,-990.07 \n-00017280: 3137 3535 2e30 312c 2d39 3738 2e38 3222 1755.01,-978.82\"\n-00017290: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-000172a0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n-000172b0: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n-000172c0: 7473 3d22 3137 3535 2e34 372c 2d39 3832 ts=\"1755.47,-982\n-000172d0: 2e32 3920 3137 3634 2e39 362c 2d39 3737 .29 1764.96,-977\n-000172e0: 2e35 3820 3137 3534 2e36 312c 2d39 3735 .58 1754.61,-975\n-000172f0: 2e33 3420 3137 3535 2e34 372c 2d39 3832 .34 1755.47,-982\n-00017300: 2e32 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d .29\"/>.</g>.<!--\n-00017310: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-00017320: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-00017330: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00017340: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-00017350: 6569 6f20 2d2d 3e0a 3c67 2069 643d 2265 eio -->.<g id=\"e\n-00017360: 6467 6531 3531 2220 636c 6173 733d 2265 dge151\" class=\"e\n-00017370: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00017380: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00017390: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-000173a0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000173b0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n-000173c0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-000173d0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-000173e0: 3d22 2362 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1925.52,-616.\n-000174d0: 3433 2031 3930 362e 3836 2c2d 3630 382e 43 1906.86,-608.\n-000174e0: 3037 222f 3e0a 3c70 6f6c 7967 6f6e 2066 07\"/>.<polygon f\n-000174f0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-00017500: 726f 6b65 3d22 2362 6662 6662 6622 2070 roke=\"#bfbfbf\" p\n-00017510: 6f69 6e74 733d 2231 3930 382e 322c 2d36 oints=\"1908.2,-6\n-00017520: 3034 2e38 3420 3138 3937 2e36 332c 2d36 04.84 1897.63,-6\n-00017530: 3034 2e30 3920 3139 3035 2e34 322c 2d36 04.09 1905.42,-6\n-00017540: 3131 2e32 3620 3139 3038 2e32 2c2d 3630 11.26 1908.2,-60\n-00017550: 342e 3834 222f 3e0a 3c2f 673e 0a3c 212d 4.84\"/>.</g>.<!-\n-00017560: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00017570: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-00017580: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-00017590: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-000175a0: 786c 6962 202d 2d3e 0a3c 6720 6964 3d22 xlib -->.<g id=\"\n-000175b0: 6564 6765 3135 3322 2063 6c61 7373 3d22 edge153\" class=\"\n-000175c0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-000175d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000175e0: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n-000175f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00017600: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-00017610: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n-00017730: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00017740: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00017750: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00017760: 3837 362e 3632 2c2d 3733 332e 3734 2038 876.62,-733.74 8\n-00017770: 3636 2e32 2c2d 3733 312e 3837 2038 3733 66.2,-731.87 873\n-00017780: 2e31 382c 2d37 3339 2e38 3420 3837 362e .18,-739.84 876.\n-00017790: 3632 2c2d 3733 332e 3734 222f 3e0a 3c2f 62,-733.74\"/>....module_src_gr\n-00017820: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00017830: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00017840: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-00017850: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald......module_\n-00017aa0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00017ab0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00017ac0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00017ad0: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random</tit\n-00017ae0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00017af0: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-00017b00: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-00017b10: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00017b20: 3133 3635 2e30 372c 2d31 3033 322e 3832 1365.07,-1032.82\n-00017b30: 4331 3439 372e 3339 2c2d 3130 3238 2e38 C1497.39,-1028.8\n-00017b40: 3320 3138 3137 2e37 372c 2d31 3031 362e 3 1817.77,-1016.\n-00017b50: 3237 2031 3932 312c 2d39 3835 2e39 3220 27 1921,-985.92 \n-00017b60: 3139 3636 2e31 342c 2d39 3732 2e36 3520 1966.14,-972.65 \n-00017b70: 3232 3035 2e34 342c 2d38 3530 2e37 3120 2205.44,-850.71 \n-00017b80: 3232 3639 2c2d 3739 372e 3331 2032 3436 2269,-797.31 246\n-00017b90: 322e 3137 2c2d 3633 352e 3034 2032 3233 2.17,-635.04 223\n-00017ba0: 332e 3833 2c2d 3236 372e 3935 2032 3137 3.83,-267.95 217\n-00017bb0: 322e 342c 2d31 3736 2e39 3122 2f3e 0a3c 2.4,-176.91\"/>.<\n-00017bc0: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-00017bd0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-00017be0: 636b 2220 706f 696e 7473 3d22 3231 3735 ck\" points=\"2175\n-00017bf0: 2e32 312c 2d31 3734 2e38 3120 3231 3636 .21,-174.81 2166\n-00017c00: 2e36 392c 2d31 3638 2e35 3220 3231 3639 .69,-168.52 2169\n-00017c10: 2e34 322c 2d31 3738 2e37 3620 3231 3735 .42,-178.76 2175\n-00017c20: 2e32 312c 2d31 3734 2e38 3122 2f3e 0a3c .21,-174.81\"/>.<\n-00017c30: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-00017c40: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00017c50: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00017c60: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00017c70: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00017c80: 6365 735f 6177 6820 2d2d 3e0a 3c67 2069 ces_awh -->.<g i\n-00017c90: 643d 2265 6467 6531 3532 2220 636c 6173 d=\"edge152\" clas\n-00017ca0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00017cb0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00017cc0: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-00017cd0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00017ce0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00017cf0: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n-00017d00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00017d10: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00017d20: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00017d30: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00017d40: 2220 643d 224d 3133 3634 2e32 392c 2d31 \" d=\"M1364.29,-1\n-00017d50: 3033 322e 3238 4331 3438 332e 3435 2c2d 032.28C1483.45,-\n-00017d60: 3130 3237 2e34 3620 3137 3534 2e32 2c2d 1027.46 1754.2,-\n-00017d70: 3130 3133 2e37 3320 3138 3432 2c2d 3938 1013.73 1842,-98\n-00017d80: 352e 3932 2031 3839 352e 3331 2c2d 3936 5.92 1895.31,-96\n-00017d90: 392e 3033 2031 3931 352e 342c 2d39 3636 9.03 1915.4,-966\n-00017da0: 2e31 3820 3139 3531 2c2d 3932 332e 3035 .18 1951,-923.05\n-00017db0: 2031 3936 332e 3435 2c2d 3930 372e 3937 1963.45,-907.97\n-00017dc0: 2031 3937 302e 3038 2c2d 3838 362e 3538 1970.08,-886.58\n-00017dd0: 2031 3937 332e 3532 2c2d 3837 302e 3435 1973.52,-870.45\n-00017de0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-00017df0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" 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6573 7326 2334 353b 2667 reprocess-&g\n-00017ef0: 743b 6d6f 6475 6c65 5f73 7263 5f74 6573 t;module_src_tes\n-00017f00: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n-00017f10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00017f20: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00017f30: 224d 3133 3635 2e38 362c 2d31 3033 342e \"M1365.86,-1034.\n-00017f40: 3638 4331 3631 302e 3733 2c2d 3130 3335 68C1610.73,-1035\n-00017f50: 2e32 3920 3235 3336 2c2d 3130 3239 2e37 .29 2536,-1029.7\n-00017f60: 2032 3533 362c 2d39 3130 2e36 3220 3235 2536,-910.62 25\n-00017f70: 3336 2c2d 3931 302e 3632 2032 3533 362c 36,-910.62 2536,\n-00017f80: 2d39 3130 2e36 3220 3235 3336 2c2d 3834 -910.62 2536,-84\n-00017f90: 352e 3735 2032 3533 362c 2d38 3039 2e39 5.75 2536,-809.9\n-00017fa0: 3620 3235 3433 2e38 362c 2d37 3639 2e30 6 2543.86,-769.0\n-00017fb0: 3320 3235 3439 2e34 372c 2d37 3434 2e33 3 2549.47,-744.3\n-00017fc0: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.\n-00018030: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n-00018090: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n-000180a0: 6563 746f 7279 616e 616c 7973 6973 3c2f ectoryanalysis</\n-000180b0: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n-000180c0: 6e6f 6465 3234 223e 3c61 2078 6c69 6e6b node24\"><a xlink\n-000180d0: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n-000180e0: 6475 6c65 5f5f 7472 616a 6563 746f 7279 dule__trajectory\n-000180f0: 616e 616c 7973 6973 2e78 6874 6d6c 2220 analysis.xhtml\" \n-00018100: 7461 7267 6574 3d22 5f74 6f70 2220 786c target=\"_top\" xl\n-00018110: 696e 6b3a 7469 746c 653d 2274 7261 6a65 ink:title=\"traje\n-00018120: 6374 6f72 7961 6e61 6c79 7369 7322 3e0a ctoryanalysis\">.\n-00018130: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 <ellipse fill=\"#\n-00018140: 6666 6363 6363 2220 7374 726f 6b65 3d22 ffcccc\" stroke=\"\n-00018150: 626c 6163 6b22 2063 783d 2231 3836 3722 black\" cx=\"1867\"\n-00018160: 2063 793d 222d 3732 312e 3031 2220 7278 cy=\"-721.01\" rx\n-00018170: 3d22 3635 2e31 3122 2072 793d 2231 332e =\"65.11\" ry=\"13.\n-00018180: 3337 222f 3e0a 3c74 6578 7420 7465 7874 37\"/>.<text text\n-00018190: 2d61 6e63 686f 723d 226d 6964 646c 6522 -anchor=\"middle\"\n-000181a0: 2078 3d22 3138 3637 2220 793d 222d 3731 x=\"1867\" y=\"-71\n-000181b0: 382e 3531 2220 666f 6e74 2d66 616d 696c 8.51\" font-famil\n-000181c0: 793d 2246 7265 6553 616e 7322 2066 6f6e y=\"FreeSans\" fon\n-000181d0: 742d 7369 7a65 3d22 3130 2e30 3022 3e74 t-size=\"10.00\">t\n-000181e0: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n-000181f0: 733c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f s</text>.</a>.</\n-00018200: 673e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 g>.</g>.<!-- mod\n-00018210: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00018220: 7472 616a 6563 746f 7279 616e 616c 7973 trajectoryanalys\n-00018230: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n-00018240: 655f 7372 635f 6772 6f6d 6163 735f 7374 e_src_gromacs_st\n-00018250: 6174 6973 7469 6373 202d 2d3e 0a3c 6720 atistics -->.<g \n-00018260: 6964 3d22 6564 6765 3137 3322 2063 6c61 id=\"edge173\" cla\n-00018270: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00018280: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00018290: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n-000182a0: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n-000182b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000182c0: 6373 5f73 7461 7469 7374 6963 733c 2f74 cs_statistics</t\n-000182d0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000182e0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000182f0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00018300: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00018310: 643d 224d 3138 3239 2e34 342c 2d37 3130 d=\"M1829.44,-710\n-00018320: 2e30 3243 3137 3837 2e36 322c 2d36 3938 .02C1787.62,-698\n-00018330: 2e39 3120 3137 3230 2e33 322c 2d36 3831 .91 1720.32,-681\n-00018340: 2e30 3220 3136 3737 2e36 362c 2d36 3639 .02 1677.66,-669\n-00018350: 2e36 3822 2f3e 0a3c 706f 6c79 676f 6e20 .68\"/>.<polygon \n-00018360: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n-00018370: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n-00018380: 706f 696e 7473 3d22 3136 3738 2e34 372c points=\"1678.47,\n-00018390: 2d36 3636 2e32 3720 3136 3637 2e39 312c -666.27 1667.91,\n-000183a0: 2d36 3637 2e30 3920 3136 3736 2e36 372c -667.09 1676.67,\n-000183b0: 2d36 3733 2e30 3420 3136 3738 2e34 372c -673.04 1678.47,\n-000183c0: 2d36 3636 2e32 3722 2f3e 0a3c 2f67 3e0a -666.27\"/>.</g>.\n-000183d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-000183e0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-000183f0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-00018400: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00018410: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-00018420: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n-00018430: 6531 3639 2220 636c 6173 733d 2265 6467 e169\" class=\"edg\n-00018440: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00018450: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n-00018460: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n-00018470: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00018480: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n-00018490: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n-000184a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-00018520: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00018530: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00018540: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00018550: 3135 3032 2e33 342c 2d36 3633 2e34 3920 1502.34,-663.49 \n-00018560: 3134 3931 2e39 342c 2d36 3635 2e35 3220 1491.94,-665.52 \n-00018570: 3135 3031 2e33 332c 2d36 3730 2e34 3220 1501.33,-670.42 \n-00018580: 3135 3032 2e33 342c 2d36 3633 2e34 3922 1502.34,-663.49\"\n-00018590: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />...\n-000185f0: 3c67 2069 643d 2265 6467 6531 3736 2220 .module_src_\n-00018620: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-00018630: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-00018640: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00018650: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00018660: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess...\n-00018790: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n-000187f0: 6d61 6373 5f63 6f6f 7264 696e 6174 6569 macs_coordinatei\n-00018800: 6f3c 2f74 6974 6c65 3e0a 3c67 2069 643d o...coordinate\n-00018930: 696f 3c2f 7465 7874 3e0a 3c2f 613e 0a3c io..<\n-00018940: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>...\n-000189a0: 3c67 2069 643d 2265 6467 6531 3732 2220 .module_src_\n-000189d0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-000189e0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-000189f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00018a00: 6f6d 6163 735f 636f 6f72 6469 6e61 7465 omacs_coordinate\n-00018a10: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io...\n-00018b10: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n-00018b70: 6d61 6373 5f61 6e61 6c79 7369 7364 6174 macs_analysisdat\n-00018b80: 613c 2f74 6974 6c65 3e0a 3c67 2069 643d a...analysisda\n-00018cb0: 7461 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ta..<\n-00018cc0: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>...\n-00018d20: 3c67 2069 643d 2265 6467 6531 3730 2220 .module_src_\n-00018d50: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-00018d60: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-00018d70: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00018d80: 6f6d 6163 735f 616e 616c 7973 6973 6461 omacs_analysisda\n-00018d90: 7461 3c2f 7469 746c 653e 0a3c 7061 7468 ta......module_\n-00018f10: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n-00018f20: 6563 746f 7279 616e 616c 7973 6973 2623 ectoryanalysis&#\n-00018f30: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00018f40: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n-00018f50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n-000190a0: 6720 6964 3d22 6564 6765 3137 3122 2063 g id=\"edge171\" c\n-000190b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000190d0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-000190e0: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n-000190f0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00019100: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio....<\n-00019250: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00019260: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-00019270: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n-00019280: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00019290: 6d61 6373 5f72 616e 646f 6d20 2d2d 3e0a macs_random -->.\n-000192a0: 3c67 2069 643d 2265 6467 6531 3734 2220 .module_src_\n-000192d0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-000192e0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-000192f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00019300: 6f6d 6163 735f 7261 6e64 6f6d 3c2f 7469 omacs_random......m\n-00019500: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00019510: 735f 636f 6f72 6469 6e61 7465 696f 2623 s_coordinateio&#\n-00019520: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00019530: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n-00019540: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....<\n-00019670: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00019680: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n-00019690: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000196a0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-000196b0: 6563 202d 2d3e 0a3c 6720 6964 3d22 6564 ec -->..modu\n-000196e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-000196f0: 6573 7472 6169 6e74 2623 3435 3b26 6774 estraint->\n-00019700: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00019710: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n-00019720: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00019730: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00019740: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-00019750: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00019760: 4d34 3436 2e33 392c 2d34 3230 2e30 3643 M446.39,-420.06C\n-00019770: 3432 352e 3334 2c2d 3436 302e 3234 2033 425.34,-460.24 3\n-00019780: 3539 2e36 362c 2d35 3930 2e39 3320 3333 59.66,-590.93 33\n-00019790: 322c 2d37 3037 2e35 3720 3331 382e 3934 2,-707.57 318.94\n-000197a0: 2c2d 3736 322e 3633 2033 3139 2e35 2c2d 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6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000198a0: 6373 5f6d 6474 7970 6573 202d 2d3e 0a3c cs_mdtypes -->.<\n-000198b0: 6720 6964 3d22 6564 6765 3137 3822 2063 g id=\"edge178\" c\n-000198c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-000198d0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-000198e0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n-000198f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00019900: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00019910: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......\n-00019b50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00019b60: 6373 5f72 6573 7472 6169 6e74 2623 3435 cs_restraint-\n-00019b70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00019b80: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n-00019b90: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-00019ba0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" 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655f ->module_\n-00019d80: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00019d90: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_src_gr\n-00019fa0: 6f6d 6163 735f 7461 626c 6573 2623 3435 omacs_tables-\n-00019fb0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00019fc0: 6772 6f6d 6163 735f 6d64 7370 616e 3c2f gromacs_mdspan...<\n-0001a0c0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n-0001a130: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001a140: 5f74 6162 6c65 7326 2334 353b 2667 743b _tables->\n-0001a150: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001a160: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n-0001a170: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001a180: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-0001a190: 6662 6622 2064 3d22 4d31 3832 372e 352c fbf\" d=\"M1827.5,\n-0001a1a0: 2d39 372e 3038 4331 3838 332e 3833 2c2d -97.08C1883.83,-\n-0001a1b0: 3130 362e 3332 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6174 6820 6669 6c6c itle>.<path fill\n-0001a390: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001a3a0: 2362 6662 6662 6622 2064 3d22 4d31 3736 #bfbfbf\" d=\"M176\n-0001a3b0: 392e 3732 2c2d 3634 362e 3131 4331 3739 9.72,-646.11C179\n-0001a3c0: 322e 3032 2c2d 3633 352e 3735 2031 3832 2.02,-635.75 182\n-0001a3d0: 352e 3339 2c2d 3632 302e 3235 2031 3834 5.39,-620.25 184\n-0001a3e0: 382e 3938 2c2d 3630 392e 3238 222f 3e0a 8.98,-609.28\"/>.\n-0001a3f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n-0001a400: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n-0001a410: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n-0001a420: 2231 3835 302e 3533 2c2d 3631 322e 3433 \"1850.53,-612.43\n-0001a430: 2031 3835 382e 3132 2c2d 3630 352e 3034 1858.12,-605.04\n-0001a440: 2031 3834 372e 3538 2c2d 3630 362e 3038 1847.58,-606.08\n-0001a450: 2031 3835 302e 3533 2c2d 3631 322e 3433 1850.53,-612.43\n-0001a460: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 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735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n-0001acf0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001ad00: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001ad10: 3d22 2362 6662 6662 6622 2064 3d22 4d37 =\"#bfbfbf\" d=\"M7\n-0001ad20: 3733 2e34 322c 2d34 322e 3838 4337 3736 73.42,-42.88C776\n-0001ad30: 2e36 342c 2d39 302e 3036 2037 3731 2e30 .64,-90.06 771.0\n-0001ad40: 312c 2d32 3538 2e33 2037 3634 2e35 332c 1,-258.3 764.53,\n-0001ad50: 2d33 3139 2e39 3422 2f3e 0a3c 706f 6c79 -319.94\"/>.<poly\n-0001ad60: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n-0001ad70: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n-0001ad80: 6266 2220 706f 696e 7473 3d22 3736 312e bf\" points=\"761.\n-0001ad90: 3033 2c2d 3331 392e 3831 2037 3633 2e33 03,-319.81 763.3\n-0001ada0: 322c 2d33 3330 2e31 3520 3736 372e 3938 2,-330.15 767.98\n-0001adb0: 2c2d 3332 302e 3634 2037 3631 2e30 332c ,-320.64 761.03,\n-0001adc0: 2d33 3139 2e38 3122 2f3e 0a3c 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6c6c 3d22 6e6f 6e65 .\n-0001b210: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gr\n-0001b2a0: 6f6d 6163 735f 636f 7272 656c 6174 696f omacs_correlatio\n-0001b2b0: 6e66 756e 6374 696f 6e73 2623 3435 3b26 nfunctions-&\n-0001b2c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001b2d0: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-0001b2e0: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......module_src_gro\n-0001b450: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n-0001b460: 6675 6e63 7469 6f6e 7326 2334 353b 2667 functions-&g\n-0001b470: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001b480: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio......m\n-0001b610: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001b620: 735f 6d61 7468 3c2f 7469 746c 653e 0a3c s_math.<\n-0001b630: 656c 6c69 7073 6520 6669 6c6c 3d22 2362 ellipse fill=\"#b\n-0001b640: 6662 6662 6622 2073 7472 6f6b 653d 2262 fbfbf\" stroke=\"b\n-0001b650: 6c61 636b 2220 6378 3d22 3137 3034 2220 lack\" cx=\"1704\" \n-0001b660: 6379 3d22 2d39 322e 3331 2220 7278 3d22 cy=\"-92.31\" rx=\"\n-0001b670: 3237 2220 7279 3d22 3133 2e33 3722 2f3e 27\" ry=\"13.37\"/>\n-0001b680: 0a3c 7465 7874 2074 6578 742d 616e 6368 .math....module_src_gro\n-0001b760: 6d61 6373 5f6d 6174 6826 2334 353b 2667 macs_math-&g\n-0001b770: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001b780: 6d61 6373 5f6d 6473 7061 6e3c 2f74 6974 macs_mdspan..<\n-0001b820: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001b830: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001b840: 706f 696e 7473 3d22 3138 3939 2e35 342c points=\"1899.54,\n-0001b850: 2d34 332e 3120 3139 3038 2e34 362c 2d33 -43.1 1908.46,-3\n-0001b860: 372e 3338 2031 3839 372e 3932 2c2d 3336 7.38 1897.92,-36\n-0001b870: 2e32 3920 3138 3939 2e35 342c 2d34 332e .29 1899.54,-43.\n-0001b880: 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 1\"/>....module\n-0001bcc0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0001bcd0: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n-0001bce0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-0001bcf0: 6973 7465 645f 666f 7263 6573 3c2f 7469 isted_forces</ti\n-0001bd00: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001bd10: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001bd20: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0001bd30: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001bd40: 3d22 4d31 3736 382e 3735 2c2d 3936 342e =\"M1768.75,-964.\n-0001bd50: 3836 4331 3733 372e 3431 2c2d 3935 372e 86C1737.41,-957.\n-0001bd60: 3136 2031 3638 362e 372c 2d39 3432 2e39 16 1686.7,-942.9\n-0001bd70: 3120 3136 3436 2c2d 3932 332e 3035 2031 1 1646,-923.05 1\n-0001bd80: 3530 312e 3831 2c2d 3835 322e 3639 2031 501.81,-852.69 1\n-0001bd90: 3434 312e 372c 2d38 3232 2e34 3120 3133 441.7,-822.41 13\n-0001bda0: 3837 2c2d 3637 312e 3537 2031 3338 322e 87,-671.57 1382.\n-0001bdb0: 3933 2c2d 3636 302e 3334 2031 3338 322e 93,-660.34 1382.\n-0001bdc0: 3739 2c2d 3635 352e 3838 2031 3338 372c 79,-655.88 1387,\n-0001bdd0: 2d36 3434 2e37 2031 3433 332e 3738 2c2d -644.7 1433.78,-\n-0001bde0: 3532 302e 3433 2031 3533 372e 3232 2c2d 520.43 1537.22,-\n-0001bdf0: 3534 342e 3336 2031 3538 342c 2d34 3230 544.36 1584,-420\n-0001be00: 2e30 3920 3135 3935 2e30 372c 2d33 3930 .09 1595.07,-390\n-0001be10: 2e36 3720 3136 3333 2e33 392c 2d33 3739 .67 1633.39,-379\n-0001be20: 2e34 3220 3135 3833 2c2d 3236 372e 3438 .42 1583,-267.48\n-0001be30: 2031 3537 332e 3138 2c2d 3234 352e 3637 1573.18,-245.67\n-0001be40: 2031 3535 392e 3131 2c2d 3234 392e 3136 1559.11,-249.16\n-0001be50: 2031 3534 332c 2d32 3331 2e34 3820 3135 1543,-231.48 15\n-0001be60: 3332 2e39 372c 2d32 3230 2e34 3820 3135 32.97,-220.48 15\n-0001be70: 3336 2e30 392c 2d32 3131 2e36 3920 3135 36.09,-211.69 15\n-0001be80: 3233 2c2d 3230 342e 3631 2031 3430 372e 23,-204.61 1407.\n-0001be90: 3037 2c2d 3134 312e 3920 3130 3631 2e36 07,-141.9 1061.6\n-0001bea0: 342c 2d31 3836 2e30 3320 3933 312c 2d31 4,-186.03 931,-1\n-0001beb0: 3638 2e36 3120 3932 362e 3631 2c2d 3136 68.61 926.61,-16\n-0001bec0: 382e 3032 2039 3232 2e30 362c 2d31 3637 8.02 922.06,-167\n-0001bed0: 2e33 2039 3137 2e35 322c 2d31 3636 2e35 .3 917.52,-166.5\n-0001bee0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0001bef0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n-0001bf00: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n-0001bf10: 6e74 733d 2239 3138 2e31 342c 2d31 3633 nts=\"918.14,-163\n-0001bf20: 2e30 3520 3930 372e 3636 2c2d 3136 342e .05 907.66,-164.\n-0001bf30: 3634 2039 3136 2e38 342c 2d31 3639 2e39 64 916.84,-169.9\n-0001bf40: 3320 3931 382e 3134 2c2d 3136 332e 3035 3 918.14,-163.05\n-0001bf50: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-0001bf60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001bf70: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n-0001bf80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001bf90: 6373 5f66 6674 202d 2d3e 0a3c 6720 6964 cs_fft -->.<g id\n-0001bfa0: 3d22 6564 6765 3230 3122 2063 6c61 7373 =\"edge201\" class\n-0001bfb0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0001bfc0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001bfd0: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n-0001bfe0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001bff0: 6d61 6373 5f66 6674 3c2f 7469 746c 653e macs_fft\n-0001c000: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-0001c190: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-0001c1e0: 3c67 2069 643d 2265 6467 6531 3933 2220 .module_src_\n-0001c210: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n-0001c220: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001c230: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-0001c240: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline....\n-0001c3b0: 0a3c 6720 6964 3d22 6564 6765 3230 3222 ..<\n-0001c3d0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001c3e0: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n-0001c3f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001c400: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-0001c410: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0001c5c0: 0a3c 6720 6964 3d22 6564 6765 3230 3522 ..<\n-0001c5e0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001c5f0: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n-0001c600: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001c610: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n-0001c620: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......modul\n-0001c840: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001c850: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n-0001c860: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001c870: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n-0001c880: 696f 6e73 3c2f 7469 746c 653e 0a3c 7061 ions...\n-0001c980: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n-0001c9f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001ca00: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-0001ca10: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001ca20: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n-0001ca30: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001ca40: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-0001ca50: 6266 6266 2220 643d 224d 3138 3330 2e37 bfbf\" d=\"M1830.7\n-0001ca60: 382c 2d39 3637 2e33 4331 3838 332e 3238 8,-967.3C1883.28\n-0001ca70: 2c2d 3935 382e 3439 2031 3938 332e 3333 ,-958.49 1983.33\n-0001ca80: 2c2d 3933 322e 3531 2032 3031 332c 2d38 ,-932.51 2013,-8\n-0001ca90: 3630 2e31 3820 3230 3530 2e37 372c 2d37 60.18 2050.77,-7\n-0001caa0: 3638 2e30 3920 3230 3133 2e35 372c 2d37 68.09 2013.57,-7\n-0001cab0: 3232 2e39 2031 3935 322c 2d36 3434 2e37 22.9 1952,-644.7\n-0001cac0: 2031 3933 392e 3933 2c2d 3632 392e 3337 1939.93,-629.37\n-0001cad0: 2031 3932 312e 362c 2d36 3137 2e34 3120 1921.6,-617.41 \n-0001cae0: 3139 3036 2e30 382c 2d36 3039 2e32 222f 1906.08,-609.2\"/\n-0001caf0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-0001cb00: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n-0001cb10: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n-0001cb20: 733d 2231 3930 372e 3337 2c2d 3630 352e s=\"1907.37,-605.\n-0001cb30: 3934 2031 3839 362e 3836 2c2d 3630 342e 94 1896.86,-604.\n-0001cb40: 3539 2031 3930 342e 3233 2c2d 3631 322e 59 1904.23,-612.\n-0001cb50: 3139 2031 3930 372e 3337 2c2d 3630 352e 19 1907.37,-605.\n-0001cb60: 3934 222f 3e0a 3c2f 673e 0a3c 212d 2d20 94\"/>.</g>.<!-- \n-0001cb70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001cb80: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n-0001cb90: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001cba0: 6d61 6373 5f74 7261 6a65 6374 6f72 7920 macs_trajectory \n-0001cbb0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-0001cbc0: 3938 2220 636c 6173 733d 2265 6467 6522 98\" class=\"edge\"\n-0001cbd0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0001cbe0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-0001cbf0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-0001cc00: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n-0001cc10: 616a 6563 746f 7279 3c2f 7469 746c 653e ajectory\n-0001cc20: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-0001cde0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-0001ce50: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-0001ce60: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n-0001ce70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001ce80: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib....<\n-0001d010: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001d020: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-0001d030: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001d040: 5f67 726f 6d61 6373 5f72 616e 646f 6d20 _gromacs_random \n-0001d050: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->..module_\n-0001d080: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-0001d090: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-0001d0a0: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n-0001d0b0: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom..\n-0001d1c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n-0001d230: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-0001d2b0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0001d2c0: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n-0001d2d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001d2e0: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-0001d2f0: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh......mod\n-0001d490: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001d4a0: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n-0001d4b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d4c0: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n-0001d4d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001d4e0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-0001d4f0: 2064 3d22 4d31 3835 372e 3235 2c2d 3630 d=\"M1857.25,-60\n-0001d500: 342e 3635 4331 3835 312e 372c 2d36 3036 4.65C1851.7,-606\n-0001d510: 2e31 3520 3138 3435 2e36 382c 2d36 3037 .15 1845.68,-607\n-0001d520: 2e35 3920 3138 3430 2c2d 3630 382e 3720 .59 1840,-608.7 \n-0001d530: 3137 3132 2e35 352c 2d36 3333 2e37 3120 1712.55,-633.71 \n-0001d540: 3136 3639 2e30 362c 2d35 3932 2e38 3120 1669.06,-592.81 \n-0001d550: 3135 3530 2c2d 3634 342e 3720 3135 3332 1550,-644.7 1532\n-0001d560: 2e39 382c 2d36 3532 2e31 3220 3135 3332 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2d39 3037 2e35 3620 3736 312e 3939 2c2d -907.56 761.99,-\n-0001d660: 3931 302e 3733 2037 3631 2e37 362c 2d39 910.73 761.76,-9\n-0001d670: 3033 2e37 3322 2f3e 0a3c 2f67 3e0a 3c21 03.73\"/>.</g>.<!\n-0001d680: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-0001d690: 6f6d 6163 735f 6669 6c65 696f 2623 3435 omacs_fileio-\n-0001d6a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001d6b0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-0001d6c0: 6c69 7479 202d 2d3e 0a3c 6720 6964 3d22 lity -->.<g id=\"\n-0001d6d0: 6564 6765 3231 3022 2063 6c61 7373 3d22 edge210\" class=\"\n-0001d6e0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0001d6f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d700: 5f66 696c 6569 6f26 2334 353b 2667 743b _fileio->\n-0001d710: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001d720: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n-0001d730: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001d740: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001d750: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-0001d760: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-0001d770: 2220 643d 224d 3138 3439 2e37 372c 2d35 \" d=\"M1849.77,-5\n-0001d780: 3935 2e35 3443 3137 3735 2e33 2c2d 3539 95.54C1775.3,-59\n-0001d790: 342e 3537 2031 3536 332e 3734 2c2d 3539 4.57 1563.74,-59\n-0001d7a0: 3720 3133 3936 2c2d 3634 342e 3720 3132 7 1396,-644.7 12\n-0001d7b0: 3935 2e32 392c 2d36 3733 2e33 3420 3131 95.29,-673.34 11\n-0001d7c0: 3836 2e39 382c 2d37 3336 2e37 3720 3131 86.98,-736.77 11\n-0001d7d0: 3335 2e33 352c 2d37 3636 2e36 3822 2f3e 35.35,-766.68\"/>\n-0001d7e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-0001d7f0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-0001d800: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-0001d810: 3d22 3131 3333 2e32 392c 2d37 3633 2e38 =\"1133.29,-763.8\n-0001d820: 3220 3131 3236 2e33 382c 2d37 3731 2e38 2 1126.38,-771.8\n-0001d830: 3520 3131 3336 2e37 392c 2d37 3639 2e38 5 1136.79,-769.8\n-0001d840: 3820 3131 3333 2e32 392c 2d37 3633 2e38 8 1133.29,-763.8\n-0001d850: 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 2\"/>.</g>.<!-- m\n-0001d860: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d870: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n-0001d880: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001d890: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-0001d8a0: 6174 6f72 202d 2d3e 0a3c 6720 6964 3d22 ator -->.<g id=\"\n-0001d8b0: 6564 6765 3231 3122 2063 6c61 7373 3d22 edge211\" class=\"\n-0001d8c0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0001d8d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d8e0: 5f66 696c 6569 6f26 2334 353b 2667 743b _fileio->\n-0001d8f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001d900: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n-0001d910: 746f 723c 2f74 6974 6c65 3e0a 3c70 6174 tor..\n-0001d980: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..<\n-0001d9f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001da00: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n-0001da10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001da20: 5f67 726f 6d61 6373 5f63 6f6d 7061 7420 _gromacs_compat \n-0001da30: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n-0001da60: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-0001da70: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n-0001da80: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-0001da90: 6d70 6174 3c2f 7469 746c 653e 0a3c 7061 mpat....<\n-0001dbf0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001dc00: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n-0001dc10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001dc20: 5f67 726f 6d61 6373 5f6d 6473 7061 6e20 _gromacs_mdspan \n-0001dc30: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n-0001dc60: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-0001dc70: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n-0001dc80: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001dc90: 7370 616e 3c2f 7469 746c 653e 0a3c 7061 span......\n-0001de60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001de70: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n-0001de80: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001de90: 6d61 6373 5f74 7261 6a65 6374 6f72 793c macs_trajectory<\n-0001dea0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001deb0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001dec0: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n-0001ded0: 3839 392e 3832 2c2d 3538 382e 3032 4331 899.82,-588.02C1\n-0001dee0: 3933 342e 3132 2c2d 3537 382e 3334 2031 934.12,-578.34 1\n-0001def0: 3939 362e 3938 2c2d 3535 392e 3434 2032 996.98,-559.44 2\n-0001df00: 3031 362c 2d35 3435 2e38 3320 3230 3931 016,-545.83 2091\n-0001df10: 2e37 312c 2d34 3931 2e36 3720 3232 3537 .71,-491.67 2257\n-0001df20: 2e38 332c 2d32 3439 2e39 3320 3233 3037 .83,-249.93 2307\n-0001df30: 2e30 322c 2d31 3737 2e30 3422 2f3e 0a3c .02,-177.04\"/>.<\n-0001df40: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-0001df50: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-0001df60: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-0001df70: 3233 3039 2e39 392c 2d31 3738 2e39 2032 2309.99,-178.9 2\n-0001df80: 3331 322e 3637 2c2d 3136 382e 3635 2032 312.67,-168.65 2\n-0001df90: 3330 342e 3138 2c2d 3137 342e 3939 2032 304.18,-174.99 2\n-0001dfa0: 3330 392e 3939 2c2d 3137 382e 3922 2f3e 309.99,-178.9\"/>\n-0001dfb0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0001dfc0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-0001dfd0: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n-0001dfe0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001dff0: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->.<g id\n-0001e000: 3d22 6564 6765 3230 3922 2063 6c61 7373 =\"edge209\" class\n-0001e010: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0001e020: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e030: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n-0001e040: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001e050: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n-0001e060: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0001e070: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-0001e080: 6662 6662 6622 2064 3d22 4d31 3835 302e fbfbf\" d=\"M1850.\n-0001e090: 3536 2c2d 3539 3843 3137 3731 2e36 312c 56,-598C1771.61,\n-0001e0a0: 2d36 3033 2e33 3120 3135 3330 2e37 322c -603.31 1530.72,\n-0001e0b0: 2d36 3230 2e34 3720 3133 3332 2c2d 3634 -620.47 1332,-64\n-0001e0c0: 342e 3720 3131 3635 2e31 312c 2d36 3635 4.7 1165.11,-665\n-0001e0d0: 2e30 3520 3936 372e 3336 2c2d 3639 382e .05 967.36,-698.\n-0001e0e0: 3737 2038 3835 2e34 372c 2d37 3133 2e31 77 885.47,-713.1\n-0001e0f0: 3622 2f3e 0a3c 706f 6c79 676f 6e20 6669 6\"/>.<polygon fi\n-0001e100: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-0001e110: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n-0001e120: 696e 7473 3d22 3838 342e 3835 2c2d 3730 ints=\"884.85,-70\n-0001e130: 392e 3731 2038 3735 2e36 312c 2d37 3134 9.71 875.61,-714\n-0001e140: 2e38 3920 3838 362e 3036 2c2d 3731 362e .89 886.06,-716.\n-0001e150: 3620 3838 342e 3835 2c2d 3730 392e 3731 6 884.85,-709.71\n-0001e160: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n-0001e170: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001e180: 5f66 696c 6569 6f26 2334 353b 2667 743b _fileio->\n-0001e190: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e1a0: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-0001e1b0: 735f 6177 6820 2d2d 3e0a 3c67 2069 643d s_awh -->.<g id=\n-0001e1c0: 2265 6467 6532 3036 2220 636c 6173 733d \"edge206\" class=\n-0001e1d0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-0001e1e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001e1f0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n-0001e200: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001e210: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-0001e220: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n-0001e230: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001e240: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001e250: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001e260: 6179 3d22 352c 3222 2064 3d22 4d31 3839 ay=\"5,2\" d=\"M189\n-0001e270: 382e 3832 2c2d 3630 332e 3432 4331 3931 8.82,-603.42C191\n-0001e280: 352e 3938 2c2d 3631 312e 3335 2031 3933 5.98,-611.35 193\n-0001e290: 382e 3237 2c2d 3632 352e 3538 2031 3935 8.27,-625.58 195\n-0001e2a0: 302c 2d36 3434 2e37 2031 3938 352c 2d37 0,-644.7 1985,-7\n-0001e2b0: 3031 2e37 3720 3139 3837 2e39 352c 2d37 01.77 1987.95,-7\n-0001e2c0: 3834 2e30 3220 3139 3833 2e34 382c 2d38 84.02 1983.48,-8\n-0001e2d0: 3233 2e32 3622 2f3e 0a3c 706f 6c79 676f 23.26\"/>....\n-0001e560: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001e570: 7263 5f67 726f 6d61 6373 5f6c 696e 6561 rc_gromacs_linea\n-0001e580: 7261 6c67 6562 7261 3c2f 7469 746c 653e ralgebra\n-0001e590: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..linearalgebra<\n-0001e650: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....modul\n-0001e6b0: 655f 7372 635f 6772 6f6d 6163 735f 656e e_src_gromacs_en\n-0001e6c0: 6572 6779 616e 616c 7973 6973 3c2f 7469 ergyanalysis</ti\n-0001e6d0: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n-0001e6e0: 6465 3339 223e 3c61 2078 6c69 6e6b 3a68 de39\"><a xlink:h\n-0001e6f0: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n-0001e700: 6c65 5f5f 656e 6572 6779 616e 616c 7973 le__energyanalys\n-0001e710: 6973 2e78 6874 6d6c 2220 7461 7267 6574 is.xhtml\" target\n-0001e720: 3d22 5f74 6f70 2220 786c 696e 6b3a 7469 =\"_top\" xlink:ti\n-0001e730: 746c 653d 2265 6e65 7267 7961 6e61 6c79 tle=\"energyanaly\n-0001e740: 7369 7322 3e0a 3c65 6c6c 6970 7365 2066 sis\">.<ellipse f\n-0001e750: 696c 6c3d 2223 6666 6363 6363 2220 7374 ill=\"#ffcccc\" st\n-0001e760: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n-0001e770: 2231 3730 3722 2063 793d 222d 3732 312e \"1707\" cy=\"-721.\n-0001e780: 3031 2220 7278 3d22 3536 2e36 3422 2072 01\" rx=\"56.64\" r\n-0001e790: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n-0001e7a0: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n-0001e7b0: 6964 646c 6522 2078 3d22 3137 3037 2220 iddle\" x=\"1707\" \n-0001e7c0: 793d 222d 3731 382e 3531 2220 666f 6e74 y=\"-718.51\" font\n-0001e7d0: 2d66 616d 696c 793d 2246 7265 6553 616e -family=\"FreeSan\n-0001e7e0: 7322 2066 6f6e 742d 7369 7a65 3d22 3130 s\" font-size=\"10\n-0001e7f0: 2e30 3022 3e65 6e65 7267 7961 6e61 6c79 .00\">energyanaly\n-0001e800: 7369 733c 2f74 6578 743e 0a3c 2f61 3e0a sis</text>.</a>.\n-0001e810: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d </g>.</g>.<!-- m\n+000167d0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+000167e0: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n+000167f0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00016800: 7275 6e75 7469 6c69 7479 202d 2d3e 0a3c runutility -->.<\n+00016810: 6720 6964 3d22 6564 6765 3134 3022 2063 g id=\"edge140\" c\n+00016820: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00016830: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00016840: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+00016850: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n+00016860: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00016870: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00016880: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+00016930: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+000169a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n+00016a20: 655f 7372 635f 6772 6f6d 6163 735f 6573 e_src_gromacs_es\n+00016a30: 7365 6e74 6961 6c64 796e 616d 6963 7326 sentialdynamics&\n+00016a40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00016a50: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00016a60: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es..<\n+00016b30: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00016b40: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00016b50: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00016b60: 3134 3931 2e34 382c 2d37 3832 2e31 3120 1491.48,-782.11 \n+00016b70: 3135 3031 2e37 392c 2d37 3739 2e36 3820 1501.79,-779.68 \n+00016b80: 3134 3932 2e32 312c 2d37 3735 2e31 3520 1492.21,-775.15 \n+00016b90: 3134 3931 2e34 382c 2d37 3832 2e31 3122 1491.48,-782.11\"\n+00016ba0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_src_grom\n+00016c00: 6163 735f 746f 706f 6c6f 6779 3c2f 7469 acs_topology..topolo\n+00016cd0: 6779 3c2f 7465 7874 3e0a 3c2f 673e 0a3c gy..<\n+00016ce0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00016cf0: 726f 6d61 6373 5f74 6f70 6f6c 6f67 7926 romacs_topology&\n+00016d00: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00016d10: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00016d20: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->..modu\n+00016d50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00016d60: 6f70 6f6c 6f67 7926 2334 353b 2667 743b opology->\n+00016d70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016d80: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+00016d90: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00016da0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" 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3420 3135 3737 2e30 312c 2d37 3938 2.4 1577.01,-798\n+00016ea0: 2e30 3620 3135 3738 2e35 392c 2d37 3931 .06 1578.59,-791\n+00016eb0: 2e32 3422 2f3e 0a3c 2f67 3e0a 3c21 2d2d .24\"/>.</g>.<!--\n+00016ec0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00016ed0: 6163 735f 746f 706f 6c6f 6779 2623 3435 acs_topology-\n+00016ee0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00016ef0: 7465 7374 7574 696c 7320 2d2d 3e0a 3c67 testutils -->.<g\n+00016f00: 2069 643d 2265 6467 6531 3433 2220 636c id=\"edge143\" cl\n+00016f10: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00016f20: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00016f30: 6f6d 6163 735f 746f 706f 6c6f 6779 2623 omacs_topology&#\n+00016f40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00016f50: 635f 7465 7374 7574 696c 733c 2f74 6974 c_testutils</tit\n+00016f60: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00016f70: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 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0a3c 6720 6964 3d22 6564 6765 3134 ->.<g id=\"edge14\n+00017240: 3522 2063 6c61 7373 3d22 6564 6765 223e 5\" class=\"edge\">\n+00017250: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00017260: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+00017270: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+00017280: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00017290: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+000172a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+00017350: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+000173c0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n+00017430: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00017440: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n+00017450: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00017460: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+00017470: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00017480: 2073 7472 6f6b 653d 2223 6266 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9,-1010.37 912.5\n+00017730: 392c 2d39 3939 2e32 3220 3930 302e 3535 9,-999.22 900.55\n+00017740: 2c2d 3939 302e 3534 222f 3e0a 3c70 6f6c ,-990.54\"/>.<pol\n+00017750: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+00017760: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+00017770: 6663 6322 2070 6f69 6e74 733d 2239 3032 fcc\" points=\"902\n+00017780: 2e34 332c 2d39 3837 2e35 3820 3839 322e .43,-987.58 892.\n+00017790: 3234 2c2d 3938 342e 3638 2038 3938 2e34 24,-984.68 898.4\n+000177a0: 2c2d 3939 332e 3320 3930 322e 3433 2c2d ,-993.3 902.43,-\n+000177b0: 3938 372e 3538 222f 3e0a 3c2f 673e 0a3c 987.58\"/>.</g>.<\n+000177c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000177d0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+000177e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000177f0: 5f67 726f 6d61 6373 5f6d 646c 6962 202d _gromacs_mdlib -\n+00017800: 2d3e 0a3c 6720 6964 3d22 6564 6765 3134 ->.<g id=\"edge14\n+00017810: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+00017820: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00017830: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+00017840: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+00017850: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00017860: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.....<\n+000179f0: 6720 6964 3d22 6564 6765 3135 3422 2063 g id=\"edge154\" c\n+00017a00: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017a20: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00017a30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017a40: 5f67 726f 6d61 6373 5f66 6674 3c2f 7469 _gromacs_fft.....<\n+00017c20: 6720 6964 3d22 6564 6765 3135 3122 2063 g id=\"edge151\" c\n+00017c30: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017c50: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00017c60: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017c70: 5f67 726f 6d61 6373 5f6d 6473 7061 6e3c _gromacs_mdspan<\n+00017c80: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..\n+00017e70: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...<\n+00017ec0: 6720 6964 3d22 6564 6765 3134 3822 2063 g id=\"edge148\" c\n+00017ed0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017ef0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00017f00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017f10: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n+00017f20: 6f72 793c 2f74 6974 6c65 3e0a 3c70 6174 ory......modu\n+000180e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000180f0: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+00018100: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018110: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+00018120: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+000182d0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+00018340: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018350: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00018360: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00018370: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random</tit\n+00018380: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00018390: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n+000183a0: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n+000183b0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+000183c0: 3133 3937 2e34 312c 2d31 3039 342e 3832 1397.41,-1094.82\n+000183d0: 4331 3434 382e 3631 2c2d 3130 3930 2e33 C1448.61,-1090.3\n+000183e0: 3520 3135 3437 2e35 322c 2d31 3037 382e 5 1547.52,-1078.\n+000183f0: 3420 3136 3236 2e31 372c 2d31 3034 382e 4 1626.17,-1048.\n+00018400: 3739 2031 3737 392e 3233 2c2d 3939 312e 79 1779.23,-991.\n+00018410: 3136 2031 3833 342e 3432 2c2d 3938 332e 16 1834.42,-983.\n+00018420: 3234 2031 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342e 88 1976.27,-294.\n+00018510: 3232 2031 3937 372e 3232 2c2d 3330 342e 22 1977.22,-304.\n+00018520: 3737 2031 3938 332e 3539 2c2d 3330 312e 77 1983.59,-301.\n+00018530: 3838 222f 3e0a 3c2f 673e 0a3c 212d 2d20 88\"/>.</g>.<!-- \n+00018540: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018550: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00018560: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00018570: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+00018580: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n+00018590: 6765 3135 3022 2063 6c61 7373 3d22 6564 ge150\" class=\"ed\n+000185a0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000185b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000185c0: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+000185d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000185e0: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces</\n+000185f0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00018600: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00018610: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00018620: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00018630: 2064 3d22 4d31 3339 362e 3935 2c2d 3130 d=\"M1396.95,-10\n+00018640: 3934 2e30 3243 3134 3536 2e36 332c 2d31 94.02C1456.63,-1\n+00018650: 3038 372e 3833 2031 3537 372e 3637 2c2d 087.83 1577.67,-\n+00018660: 3130 3732 2e36 3620 3136 3132 2e31 372c 1072.66 1612.17,\n+00018670: 2d31 3034 382e 3739 2031 3631 382e 3931 -1048.79 1618.91\n+00018680: 2c2d 3130 3434 2e31 3220 3137 3634 2e39 ,-1044.12 1764.9\n+00018690: 332c 2d38 3035 2e32 3120 3137 3637 2e31 3,-805.21 1767.1\n+000186a0: 372c 2d37 3937 2e33 3120 3138 3138 2e31 7,-797.31 1818.1\n+000186b0: 322c 2d36 3137 2e35 3420 3137 3331 2e33 2,-617.54 1731.3\n+000186c0: 2c2d 3536 322e 3031 2031 3635 312e 3137 ,-562.01 1651.17\n+000186d0: 2c2d 3339 332e 3232 2031 3633 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module_\n+000187c0: 7372 635f 6772 6f6d 6163 735f 636f 7272 src_gromacs_corr\n+000187d0: 656c 6174 696f 6e66 756e 6374 696f 6e73 elationfunctions\n+000187e0: 202d 2d3e 0a3c 6720 6964 3d22 6e6f 6465 -->.<g id=\"node\n+000187f0: 3436 2220 636c 6173 733d 226e 6f64 6522 46\" class=\"node\"\n+00018800: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00018810: 7372 635f 6772 6f6d 6163 735f 636f 7272 src_gromacs_corr\n+00018820: 656c 6174 696f 6e66 756e 6374 696f 6e73 elationfunctions\n+00018830: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...\n+00018910: 3c74 6578 7420 7465 7874 2d61 6e63 686f cor\n+00018970: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n+00018980: 733c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f s......\n+00018a10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018a20: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00018a30: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00018a40: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n+00018a50: 6675 6e63 7469 6f6e 733c 2f74 6974 6c65 functions</title\n+00018a60: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00018a70: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00018a80: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+00018a90: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00018aa0: 3133 3338 2e31 382c 2d31 3038 382e 3633 1338.18,-1088.63\n+00018ab0: 4331 3330 392e 3536 2c2d 3130 3738 2e37 C1309.56,-1078.7\n+00018ac0: 3920 3132 3632 2e32 312c 2d31 3036 322e 9 1262.21,-1062.\n+00018ad0: 3531 2031 3232 372e 3935 2c2d 3130 3530 51 1227.95,-1050\n+00018ae0: 2e37 3222 2f3e 0a3c 706f 6c79 676f 6e20 .72\"/>.<polygon \n+00018af0: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00018b00: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00018b10: 706f 696e 7473 3d22 3132 3238 2e38 312c points=\"1228.81,\n+00018b20: 2d31 3034 372e 3332 2031 3231 382e 3231 -1047.32 1218.21\n+00018b30: 2c2d 3130 3437 2e33 3820 3132 3236 2e35 ,-1047.38 1226.5\n+00018b40: 332c 2d31 3035 332e 3934 2031 3232 382e 3,-1053.94 1228.\n+00018b50: 3831 2c2d 3130 3437 2e33 3222 2f3e 0a3c 81,-1047.32\"/>.<\n+00018b60: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00018b70: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00018b80: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00018b90: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00018ba0: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n+00018bb0: 2265 6467 6531 3536 2220 636c 6173 733d \"edge156\" class=\n+00018bc0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00018bd0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018be0: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00018bf0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00018c00: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes</tit\n+00018c10: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00018c20: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00018c30: 6662 6662 6622 2064 3d22 4d31 3339 382e fbfbf\" d=\"M1398.\n+00018c40: 3538 2c2d 3130 3936 2e39 3343 3134 3732 58,-1096.93C1472\n+00018c50: 2e34 342c 2d31 3039 342e 3234 2031 3633 .44,-1094.24 163\n+00018c60: 362e 3137 2c2d 3130 3736 2e36 3520 3136 6.17,-1076.65 16\n+00018c70: 3336 2e31 372c 2d39 3733 2e34 3920 3136 36.17,-973.49 16\n+00018c80: 3336 2e31 372c 2d39 3733 2e34 3920 3136 36.17,-973.49 16\n+00018c90: 3336 2e31 372c 2d39 3733 2e34 3920 3136 36.17,-973.49 16\n+00018ca0: 3336 2e31 372c 2d39 3038 2e36 3220 3136 36.17,-908.62 16\n+00018cb0: 3336 2e31 372c 2d38 3734 2e38 3520 3136 36.17,-874.85 16\n+00018cc0: 3435 2e32 322c 2d38 3631 2e31 3820 3136 45.22,-861.18 16\n+00018cd0: 3236 2e31 372c 2d38 3333 2e33 3120 3136 26.17,-833.31 16\n+00018ce0: 3134 2e33 372c 2d38 3136 2e30 3620 3135 14.37,-816.06 15\n+00018cf0: 3934 2e33 342c 2d38 3034 2e33 3520 3135 94.34,-804.35 15\n+00018d00: 3736 2e33 372c 2d37 3936 2e37 3722 2f3e 76.37,-796.77\"/>\n+00018d10: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00018d20: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00018d30: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+00018d40: 3d22 3135 3737 2e32 352c 2d37 3933 2e33 =\"1577.25,-793.3\n+00018d50: 3620 3135 3636 2e36 362c 2d37 3932 2e39 6 1566.66,-792.9\n+00018d60: 3820 3135 3734 2e37 2c2d 3739 392e 3838 8 1574.7,-799.88\n+00018d70: 2031 3537 372e 3235 2c2d 3739 332e 3336 1577.25,-793.36\n+00018d80: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00018d90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018da0: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+00018db0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018dc0: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+00018dd0: 735f 6177 6820 2d2d 3e0a 3c67 2069 643d s_awh -->.<g id=\n+00018de0: 2265 6467 6531 3535 2220 636c 6173 733d \"edge155\" class=\n+00018df0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00018e00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018e10: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00018e20: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00018e30: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00018e40: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n+00018e50: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00018e60: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00018e70: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00018e80: 6179 3d22 352c 3222 2064 3d22 4d31 3335 ay=\"5,2\" d=\"M135\n+00018e90: 392e 3631 2c2d 3130 3834 2e38 3343 3133 9.61,-1084.83C13\n+00018ea0: 3531 2e39 2c2d 3130 3539 2e34 3520 3133 51.9,-1059.45 13\n+00018eb0: 3331 2e38 382c 2d31 3030 302e 3434 2031 31.88,-1000.44 1\n+00018ec0: 3330 312e 3137 2c2d 3935 392e 3035 2031 301.17,-959.05 1\n+00018ed0: 3233 352e 3838 2c2d 3837 312e 3038 2031 235.88,-871.08 1\n+00018ee0: 3136 302e 3539 2c2d 3839 3720 3131 3135 160.59,-897 1115\n+00018ef0: 2e31 372c 2d37 3937 2e33 3120 3130 3935 .17,-797.31 1095\n+00018f00: 2e35 362c 2d37 3534 2e32 3720 3131 3238 .56,-754.27 1128\n+00018f10: 2e34 362c 2d36 3131 2e31 3320 3131 3432 .46,-611.13 1142\n+00018f20: 2e33 392c 2d35 3535 2e36 3422 2f3e 0a3c .39,-555.64\"/>.<\n+00018f30: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00018f40: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00018f50: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00018f60: 3131 3435 2e38 332c 2d35 3536 2e33 3220 1145.83,-556.32 \n+00018f70: 3131 3434 2e39 2c2d 3534 352e 3737 2031 1144.9,-545.77 1\n+00018f80: 3133 392e 3034 2c2d 3535 342e 3620 3131 139.04,-554.6 11\n+00018f90: 3435 2e38 332c 2d35 3536 2e33 3222 2f3e 45.83,-556.32\"/>\n+00018fa0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n+00019010: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00019020: 5f6d 696d 6963 2623 3435 3b26 6774 3b6d _mimic->m\n+00019030: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019040: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n+00019050: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+00019100: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n+00019200: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00019210: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+00019220: 655f 7372 635f 7072 6f67 7261 6d73 5f6d e_src_programs_m\n+00019230: 6472 756e 5f74 6573 7473 3c2f 7469 746c drun_tests......module_src_grom\n+000193a0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+000193b0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+000193c0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+000193d0: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline..\n+000195e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...<\n+00019890: 6720 6964 3d22 6564 6765 3136 3722 2063 g id=\"edge167\" c\n+000198a0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000198c0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+000198d0: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+000198e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000198f0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+00019900: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00019910: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00019920: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00019930: 6179 3d22 352c 3222 2064 3d22 4d31 3738 ay=\"5,2\" d=\"M178\n+00019940: 392e 3939 2c2d 3335 362e 3336 4331 3733 9.99,-356.36C173\n+00019950: 362e 3234 2c2d 3338 372e 3220 3135 3835 6.24,-387.2 1585\n+00019960: 2e30 382c 2d34 3733 2e38 3920 3134 3539 .08,-473.89 1459\n+00019970: 2e31 372c 2d35 3435 2e38 3320 3134 3339 .17,-545.83 1439\n+00019980: 2e33 382c 2d35 3537 2e31 3320 3134 3136 .38,-557.13 1416\n+00019990: 2e39 392c 2d35 3639 2e38 3920 3134 3030 .99,-569.89 1400\n+000199a0: 2e31 362c 2d35 3739 2e34 3822 2f3e 0a3c .16,-579.48\"/>.<\n+000199b0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+000199c0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+000199d0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+000199e0: 3133 3938 2e33 392c 2d35 3736 2e34 3520 1398.39,-576.45 \n+000199f0: 3133 3931 2e34 332c 2d35 3834 2e34 3420 1391.43,-584.44 \n+00019a00: 3134 3031 2e38 352c 2d35 3832 2e35 3420 1401.85,-582.54 \n+00019a10: 3133 3938 2e33 392c 2d35 3736 2e34 3522 1398.39,-576.45\"\n+00019a20: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module\n+00019aa0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+00019ab0: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+00019ac0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00019ad0: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n+00019ae0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00019af0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00019b00: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00019b10: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00019b20: 643d 224d 3137 3830 2e39 332c 2d33 3332 d=\"M1780.93,-332\n+00019b30: 2e31 3443 3137 3536 2e31 372c 2d33 3232 .14C1756.17,-322\n+00019b40: 2e38 3720 3137 3139 2e39 322c 2d33 3038 .87 1719.92,-308\n+00019b50: 2e37 3120 3136 3839 2e31 372c 2d32 3934 .71 1689.17,-294\n+00019b60: 2e33 3520 3136 3636 2e33 312c 2d32 3833 .35 1666.31,-283\n+00019b70: 2e36 3720 3136 3633 2e32 352c 2d32 3735 .67 1663.25,-275\n+00019b80: 2031 3633 392e 3137 2c2d 3236 372e 3438 1639.17,-267.48\n+00019b90: 2031 3530 332e 3939 2c2d 3232 352e 3239 1503.99,-225.29\n+00019ba0: 2031 3333 342e 3833 2c2d 3231 382e 3935 1334.83,-218.95\n+00019bb0: 2031 3235 342e 3536 2c2d 3231 382e 3535 1254.56,-218.55\n+00019bc0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00019bd0: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+00019be0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+00019bf0: 6e74 733d 2231 3235 342e 3331 2c2d 3231 nts=\"1254.31,-21\n+00019c00: 352e 3035 2031 3234 342e 332c 2d32 3138 5.05 1244.3,-218\n+00019c10: 2e35 3320 3132 3534 2e32 392c 2d32 3232 .53 1254.29,-222\n+00019c20: 2e30 3520 3132 3534 2e33 312c 2d32 3135 .05 1254.31,-215\n+00019c30: 2e30 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d .05\"/>.</g>.<!--\n+00019c40: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00019c50: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n+00019c60: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+00019c70: 655f 7372 635f 6772 6f6d 6163 735f 6f70 e_src_gromacs_op\n+00019c80: 7469 6f6e 7320 2d2d 3e0a 3c67 2069 643d tions -->.<g id=\n+00019c90: 2265 6467 6531 3632 2220 636c 6173 733d \"edge162\" class=\n+00019ca0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00019cb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019cc0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+00019cd0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00019ce0: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+00019cf0: 6f6e 733c 2f74 6974 6c65 3e0a 3c70 6174 ons...<\n+00019e10: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.\n+00019e60: 0a3c 6720 6964 3d22 6564 6765 3136 3922 ..<\n+00019e80: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00019e90: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00019ea0: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+00019eb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00019ec0: 6373 5f6d 6473 7061 6e3c 2f74 6974 6c65 cs_mdspan......module_\n+0001a080: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+0001a090: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+0001a0a0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001a0b0: 6f6d 6163 735f 636f 6d70 6174 3c2f 7469 omacs_compat</ti\n+0001a0c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001a0d0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001a0e0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+0001a0f0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001a100: 3d22 4d31 3735 352e 3038 2c2d 3334 302e =\"M1755.08,-340.\n+0001a110: 3634 4331 3539 362e 312c 2d33 3334 2e33 64C1596.1,-334.3\n+0001a120: 3820 3131 3232 2e38 322c 2d33 3135 2e32 8 1122.82,-315.2\n+0001a130: 3420 3733 302e 3137 2c2d 3239 342e 3335 4 730.17,-294.35\n+0001a140: 2036 3735 2e37 382c 2d32 3931 2e34 3620 675.78,-291.46 \n+0001a150: 3631 332e 322c 2d32 3837 2e35 3120 3537 613.2,-287.51 57\n+0001a160: 322e 3238 2c2d 3238 342e 3834 222f 3e0a 2.28,-284.84\"/>.\n+0001a170: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+0001a180: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+0001a190: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+0001a1a0: 2235 3732 2e33 322c 2d32 3831 2e33 3420 \"572.32,-281.34 \n+0001a1b0: 3536 322e 3131 2c2d 3238 342e 3138 2035 562.11,-284.18 5\n+0001a1c0: 3731 2e38 362c 2d32 3838 2e33 3220 3537 71.86,-288.32 57\n+0001a1d0: 322e 3332 2c2d 3238 312e 3334 222f 3e0a 2.32,-281.34\"/>.\n+0001a1e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001a1f0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+0001a200: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+0001a210: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001a220: 726f 6d61 6373 5f65 7761 6c64 202d 2d3e romacs_ewald -->\n+0001a230: 0a3c 6720 6964 3d22 6564 6765 3136 3622 .<g id=\"edge166\"\n+0001a240: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001a250: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001a260: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+0001a270: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+0001a280: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001a290: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n+0001a2a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n+0001a380: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modul\n+0001a470: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0001a480: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+0001a490: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001a4a0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n+0001a4b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001a4c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001a4d0: 2223 6266 6266 6266 2220 643d 224d 3138 \"#bfbfbf\" d=\"M18\n+0001a4e0: 3035 2e33 322c 2d33 3330 2e34 4331 3739 05.32,-330.4C179\n+0001a4f0: 302e 3232 2c2d 3239 332e 3733 2031 3734 0.22,-293.73 174\n+0001a500: 302e 3137 2c2d 3138 352e 3537 2031 3635 0.17,-185.57 165\n+0001a510: 392e 3137 2c2d 3134 312e 3734 2031 3539 9.17,-141.74 159\n+0001a520: 372e 3732 2c2d 3130 382e 3439 2031 3130 7.72,-108.49 110\n+0001a530: 382e 3536 2c2d 3936 2e38 3120 3936 312e 8.56,-96.81 961.\n+0001a540: 3039 2c2d 3934 2e30 3222 2f3e 0a3c 706f 09,-94.02\"/>.<po\n+0001a550: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+0001a560: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+0001a570: 6266 6266 2220 706f 696e 7473 3d22 3936 bfbf\" points=\"96\n+0001a580: 312e 3134 2c2d 3930 2e35 3220 3935 312e 1.14,-90.52 951.\n+0001a590: 3038 2c2d 3933 2e38 3320 3936 312e 3031 08,-93.83 961.01\n+0001a5a0: 2c2d 3937 2e35 3220 3936 312e 3134 2c2d ,-97.52 961.14,-\n+0001a5b0: 3930 2e35 3222 2f3e 0a3c 2f67 3e0a 3c21 90.52\"/>.</g>.<!\n+0001a5c0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001a5d0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+0001a5e0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0001a5f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001a600: 7261 6e64 6f6d 202d 2d3e 0a3c 6720 6964 random -->.<g id\n+0001a610: 3d22 6564 6765 3137 3322 2063 6c61 7373 =\"edge173\" class\n+0001a620: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0001a630: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001a640: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+0001a650: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001a660: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n+0001a670: 646f 6d3c 2f74 6974 6c65 3e0a 3c70 6174 dom....\n+0001a7c0: 0a3c 6720 6964 3d22 6564 6765 3136 3822 ..<\n+0001a7e0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001a7f0: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+0001a800: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+0001a810: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001a820: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+0001a830: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n+0001ab30: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+0001ab40: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+0001ab50: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001ab60: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0001ab70: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity......module_src_gro\n+0001ad50: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+0001ad60: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+0001ad70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+0001ad80: 6172 6477 6172 653c 2f74 6974 6c65 3e0a ardware.\n+0001ad90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+0001aec0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n+0001af40: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+0001af50: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+0001af60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001af70: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+0001af80: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 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643d 2265 6467 6531 3830 2220 636c 6173 d=\"edge180\" clas\n+0001b330: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0001b340: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0001b350: 6163 735f 6577 616c 6426 2334 353b 2667 acs_ewald-&g\n+0001b360: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001b370: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm</titl\n+0001b380: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001b390: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0001b3a0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0001b3b0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001b3c0: 4d32 3233 392e 382c 2d31 3638 2e34 3243 M2239.8,-168.42C\n+0001b3d0: 3232 3437 2e34 352c 2d31 3930 2e35 3720 2247.45,-190.57 \n+0001b3e0: 3232 3535 2e31 372c 2d32 3338 2e38 3420 2255.17,-238.84 \n+0001b3f0: 3232 3535 2e31 372c 2d32 3739 2e39 3220 2255.17,-279.92 \n+0001b400: 3232 3535 2e31 372c 2d34 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1684.49,-658.\n+0001b4f0: 3336 2031 3638 332e 3939 2c2d 3635 312e 36 1683.99,-651.\n+0001b500: 3338 222f 3e0a 3c2f 673e 0a3c 212d 2d20 38\"/>.</g>.<!-- \n+0001b510: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001b520: 6373 5f65 7761 6c64 2623 3435 3b26 6774 cs_ewald->\n+0001b530: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001b540: 6163 735f 6d64 6c69 6220 2d2d 3e0a 3c67 acs_mdlib -->.<g\n+0001b550: 2069 643d 2265 6467 6531 3735 2220 636c id=\"edge175\" cl\n+0001b560: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001b570: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001b580: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+0001b590: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001b5a0: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib</ti\n+0001b5b0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001b5c0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001b5d0: 6266 6266 6266 2220 643d 224d 3232 3336 bfbfbf\" d=\"M2236\n+0001b5e0: 2e34 392c 2d31 3638 2e34 3643 3232 3338 .49,-168.46C2238\n+0001b5f0: 2e34 372c 2d31 3930 2e36 3820 3232 3335 .47,-190.68 2235\n+0001b600: 2e31 372c 2d32 3339 2e30 3520 3232 3335 .17,-239.05 2235\n+0001b610: 2e31 372c 2d32 3739 2e39 3220 3232 3335 .17,-279.92 2235\n+0001b620: 2e31 372c 2d34 3037 2e36 3620 3232 3335 .17,-407.66 2235\n+0001b630: 2e31 372c 2d34 3037 2e36 3620 3232 3335 .17,-407.66 2235\n+0001b640: 2e31 372c 2d34 3037 2e36 3620 3232 3335 .17,-407.66 2235\n+0001b650: 2e31 372c 2d35 3737 2e35 3820 3135 3830 .17,-577.58 1580\n+0001b660: 2e33 312c 2d35 3932 2e39 3920 3134 3132 .31,-592.99 1412\n+0001b670: 2e37 362c 2d35 3934 2e32 222f 3e0a 3c70 .76,-594.2\"/>.<p\n+0001b680: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+0001b690: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+0001b6a0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+0001b6b0: 3431 322e 3634 2c2d 3539 302e 3720 3134 412.64,-590.7 14\n+0001b6c0: 3032 2e36 372c 2d35 3934 2e32 3620 3134 02.67,-594.26 14\n+0001b6d0: 3132 2e36 392c 2d35 3937 2e37 2031 3431 12.69,-597.7 141\n+0001b6e0: 322e 3634 2c2d 3539 302e 3722 2f3e 0a3c 2.64,-590.7\"/>.<\n+0001b6f0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0001b700: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+0001b710: 6426 2334 353b 2667 743b 6d6f 6475 6c65 d->module\n+0001b720: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+0001b730: 6465 6320 2d2d 3e0a 3c67 2069 643d 2265 dec -->.<g id=\"e\n+0001b740: 6467 6531 3738 2220 636c 6173 733d 2265 dge178\" class=\"e\n+0001b750: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0001b760: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b770: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n+0001b780: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b790: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+0001b7a0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n+0001b850: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....m\n+0001b930: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001b940: 735f 6577 616c 6426 2334 353b 2667 743b s_ewald->\n+0001b950: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001b960: 6373 5f66 6674 3c2f 7469 746c 653e 0a3c cs_fft.<\n+0001b970: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001b980: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0001b990: 224d 3232 3536 2e31 332c 2d31 3437 2e35 \"M2256.13,-147.5\n+0001b9a0: 3543 3232 3935 2e37 2c2d 3133 362e 3620 5C2295.7,-136.6 \n+0001b9b0: 3233 3734 2e37 362c 2d31 3134 2e37 3220 2374.76,-114.72 \n+0001b9c0: 3234 3139 2e34 342c 2d31 3032 2e33 3622 2419.44,-102.36\"\n+0001b9d0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....modul\n+0001bab0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+0001bac0: 616c 6426 2334 353b 2667 743b 6d6f 6475 ald->modu\n+0001bad0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001bae0: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib......mo\n+0001bc60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001bc70: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n+0001bc80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001bc90: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware</titl\n+0001bca0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001bcb0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+0001bcc0: 2220 643d 224d 3232 3332 2e31 372c 2d31 \" d=\"M2232.17,-1\n+0001bcd0: 3431 2e34 4332 3233 322e 3137 2c2d 3132 41.4C2232.17,-12\n+0001bce0: 302e 3534 2032 3233 322e 3137 2c2d 3738 0.54 2232.17,-78\n+0001bcf0: 2e39 3220 3232 3332 2e31 372c 2d35 3322 .92 2232.17,-53\"\n+0001bd00: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0001bd10: 3d22 7265 6422 2073 7472 6f6b 653d 2272 =\"red\" stroke=\"r\n+0001bd20: 6564 2220 706f 696e 7473 3d22 3232 3335 ed\" points=\"2235\n+0001bd30: 2e36 372c 2d35 322e 3936 2032 3233 322e .67,-52.96 2232.\n+0001bd40: 3137 2c2d 3432 2e39 3620 3232 3238 2e36 17,-42.96 2228.6\n+0001bd50: 372c 2d35 322e 3936 2032 3233 352e 3637 7,-52.96 2235.67\n+0001bd60: 2c2d 3532 2e39 3622 2f3e 0a3c 2f67 3e0a ,-52.96\"/>.</g>.\n+0001bd70: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+0001bd80: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n+0001bd90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001bda0: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0001bdb0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+0001bdc0: 3137 3722 2063 6c61 7373 3d22 6564 6765 177\" class=\"edge\n+0001bdd0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0001bde0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n+0001bdf0: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n+0001be00: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0001be10: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types..<\n+0001bf10: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0001bf20: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0001bf30: 706f 696e 7473 3d22 3135 3834 2e37 322c points=\"1584.72,\n+0001bf40: 2d37 3735 2e37 3820 3135 3735 2e30 352c -775.78 1575.05,\n+0001bf50: 2d37 3830 2e31 3220 3135 3835 2e33 312c -780.12 1585.31,\n+0001bf60: 2d37 3832 2e37 3520 3135 3834 2e37 322c -782.75 1584.72,\n+0001bf70: 2d37 3735 2e37 3822 2f3e 0a3c 2f67 3e0a -775.78\"/>..\n+0001bf80: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..\n+0001bff0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c000: 6373 5f70 756c 6c69 6e67 2623 3435 3b26 cs_pulling-&\n+0001c010: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001c020: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+0001c030: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e..<\n+0001c110: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+0001c120: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+0001c130: 636b 2220 706f 696e 7473 3d22 3635 342e ck\" points=\"654.\n+0001c140: 3834 2c2d 3934 392e 3139 2036 3539 2e35 84,-949.19 659.5\n+0001c150: 342c 2d39 3538 2e36 3820 3636 312e 3739 4,-958.68 661.79\n+0001c160: 2c2d 3934 382e 3333 2036 3534 2e38 342c ,-948.33 654.84,\n+0001c170: 2d39 3439 2e31 3922 2f3e 0a3c 2f67 3e0a -949.19\"/>..\n+0001c180: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n+0001c1f0: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+0001c200: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+0001c210: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001c220: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+0001c230: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+0001c2c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+0001c330: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+0001c3a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001c3b0: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0001c3c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001c3d0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+0001c3e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001c3f0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0001c400: 6266 6266 2220 643d 224d 3634 312e 3731 bfbf\" d=\"M641.71\n+0001c410: 2c2d 3335 362e 3731 4336 3439 2e31 332c ,-356.71C649.13,\n+0001c420: 2d33 3636 2e32 3720 3635 392e 3433 2c2d -366.27 659.43,-\n+0001c430: 3338 302e 3220 3636 372e 3137 2c2d 3339 380.2 667.17,-39\n+0001c440: 332e 3232 2037 3035 2e35 362c 2d34 3537 3.22 705.56,-457\n+0001c450: 2e38 3620 3637 382e 3133 2c2d 3530 332e .86 678.13,-503.\n+0001c460: 3335 2037 3430 2e31 372c 2d35 3435 2e38 35 740.17,-545.8\n+0001c470: 3320 3738 392e 3238 2c2d 3537 392e 3436 3 789.28,-579.46\n+0001c480: 2031 3230 352e 3638 2c2d 3539 302e 3820 1205.68,-590.8 \n+0001c490: 3133 3335 2e36 2c2d 3539 332e 3534 222f 1335.6,-593.54\"/\n+0001c4a0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+0001c4b0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+0001c4c0: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n+0001c4d0: 733d 2231 3333 352e 382c 2d35 3937 2e30 s=\"1335.8,-597.0\n+0001c4e0: 3520 3133 3435 2e38 372c 2d35 3933 2e37 5 1345.87,-593.7\n+0001c4f0: 3520 3133 3335 2e39 342c 2d35 3930 2e30 5 1335.94,-590.0\n+0001c500: 3520 3133 3335 2e38 2c2d 3539 372e 3035 5 1335.8,-597.05\n+0001c510: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+0001c520: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001c530: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n+0001c540: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001c550: 6163 735f 646f 6d64 6563 202d 2d3e 0a3c acs_domdec -->.<\n+0001c560: 6720 6964 3d22 6564 6765 3138 3222 2063 g id=\"edge182\" c\n+0001c570: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0001c580: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0001c590: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n+0001c5a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001c5b0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0001c5c0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+0001c750: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001c760: 7263 5f67 726f 6d61 6373 5f70 756c 6c69 rc_gromacs_pulli\n+0001c770: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n+0001c780: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+0001c790: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib......mo\n+0001c910: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001c920: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n+0001c930: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001c940: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+0001c950: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gr\n+0001caf0: 6f6d 6163 735f 7075 6c6c 696e 6726 2334 omacs_pulling\n+0001cb00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001cb10: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0001cb20: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n+0001cd10: 6d61 6373 5f67 6d78 6c69 6226 2334 353b macs_gmxlib-\n+0001cd20: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001cd30: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+0001cd40: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne......modu\n+0001cf50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001cf60: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n+0001cf70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001cf80: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+0001cf90: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001cfa0: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+0001cfb0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001cfc0: 6179 3d22 352c 3222 2064 3d22 4d38 3837 ay=\"5,2\" d=\"M887\n+0001cfd0: 2e39 372c 2d39 352e 3337 4338 3236 2e36 .97,-95.37C826.6\n+0001cfe0: 382c 2d39 392e 3737 2036 3934 2e33 2c2d 8,-99.77 694.3,-\n+0001cff0: 3131 322e 3138 2036 3630 2e31 372c 2d31 112.18 660.17,-1\n+0001d000: 3431 2e37 3420 3538 352e 312c 2d32 3036 41.74 585.1,-206\n+0001d010: 2e37 3320 3537 332e 3935 2c2d 3236 312e .73 573.95,-261.\n+0001d020: 3733 2036 3031 2e31 372c 2d33 3537 2e32 73 601.17,-357.2\n+0001d030: 3220 3632 382e 322c 2d34 3532 2e30 3920 2 628.2,-452.09 \n+0001d040: 3633 332e 3737 2c2d 3439 342e 3736 2037 633.77,-494.76 7\n+0001d050: 3138 2e31 372c 2d35 3435 2e38 3320 3737 18.17,-545.83 77\n+0001d060: 312e 3332 2c2d 3537 372e 3939 2031 3230 1.32,-577.99 120\n+0001d070: 332c 2d35 3930 2e32 3720 3133 3335 2e36 3,-590.27 1335.6\n+0001d080: 342c 2d35 3933 2e34 222f 3e0a 3c70 6f6c 4,-593.4\"/>.....modu\n+0001d170: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001d180: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n+0001d190: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d1a0: 5f74 6162 6c65 733c 2f74 6974 6c65 3e0a _tables.\n+0001d1b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+0001d2d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n+0001d340: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d350: 5f67 6d78 6c69 6226 2334 353b 2667 743b _gmxlib->\n+0001d360: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001d370: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n+0001d380: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n+0001d520: 6d61 6373 5f67 6d78 6c69 6226 2334 353b macs_gmxlib-\n+0001d530: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001d540: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes....\n+0001d6c0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n+0001d730: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d740: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+0001d750: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001d760: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline</t\n+0001d770: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001d780: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001d790: 626c 6163 6b22 2073 7472 6f6b 652d 6461 black\" stroke-da\n+0001d7a0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001d7b0: 224d 3134 3839 2e30 312c 2d31 3232 322e \"M1489.01,-1222.\n+0001d7c0: 3038 4331 3335 342e 3238 2c2d 3132 3137 08C1354.28,-1217\n+0001d7d0: 2e36 2037 3632 2e38 392c 2d31 3139 362e .6 762.89,-1196.\n+0001d7e0: 3720 3733 312e 3137 2c2d 3131 3734 2e35 7 731.17,-1174.5\n+0001d7f0: 3320 3637 322e 3531 2c2d 3131 3333 2e35 3 672.51,-1133.5\n+0001d800: 3320 3636 322e 3534 2c2d 3130 3339 2e35 3 662.54,-1039.5\n+0001d810: 3220 3636 312e 3136 2c2d 3939 362e 3136 2 661.16,-996.16\n+0001d820: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+0001d830: 6c3d 2262 6c61 636b 2220 7374 726f 6b65 l=\"black\" stroke\n+0001d840: 3d22 626c 6163 6b22 2070 6f69 6e74 733d =\"black\" points=\n+0001d850: 2236 3634 2e36 362c 2d39 3935 2e39 3920 \"664.66,-995.99 \n+0001d860: 3636 302e 3937 2c2d 3938 362e 3036 2036 660.97,-986.06 6\n+0001d870: 3537 2e36 362c 2d39 3936 2e31 3220 3636 57.66,-996.12 66\n+0001d880: 342e 3636 2c2d 3939 352e 3939 222f 3e0a 4.66,-995.99\"/>.\n+0001d890: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001d8a0: 5f73 7263 5f67 726f 6d61 6373 5f74 6f6f _src_gromacs_too\n+0001d8b0: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n+0001d8c0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+0001d8d0: 6c65 696f 202d 2d3e 0a3c 6720 6964 3d22 leio -->.<g id=\"\n+0001d8e0: 6564 6765 3139 3622 2063 6c61 7373 3d22 edge196\" class=\"\n+0001d8f0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0001d900: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d910: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+0001d920: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001d930: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+0001d940: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gr\n+0001daf0: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+0001db00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001db10: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib......m\n+0001dcd0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001dce0: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n+0001dcf0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001dd00: 6373 5f66 6674 3c2f 7469 746c 653e 0a3c cs_fft.<\n+0001dd10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001dd20: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001dd30: 2220 643d 224d 3135 3433 2e34 2c2d 3132 \" d=\"M1543.4,-12\n+0001dd40: 3232 2e35 3543 3136 3634 2e34 342c 2d31 22.55C1664.44,-1\n+0001dd50: 3232 302e 3533 2032 3135 342e 3234 2c2d 220.53 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6577 616c 6426 2334 353b 2667 743b s_ewald->\n-000214c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000214d0: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec</title\n-000214e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000214f0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00021500: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-00021510: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00021520: 3533 382e 3032 2c2d 3135 362e 3539 4334 538.02,-156.59C4\n-00021530: 3537 2e37 2c2d 3135 382e 3220 3233 352e 57.7,-158.2 235.\n-00021540: 3231 2c2d 3136 362e 3120 3137 342c 2d32 21,-166.1 174,-2\n-00021550: 3034 2e36 3120 3134 302e 3431 2c2d 3232 04.61 140.41,-22\n-00021560: 352e 3735 2031 3236 2c2d 3234 302e 3233 5.75 126,-240.23\n-00021570: 2031 3236 2c2d 3237 392e 3932 2031 3236 126,-279.92 126\n-00021580: 2c2d 3430 372e 3636 2031 3236 2c2d 3430 ,-407.66 126,-40\n-00021590: 372e 3636 2031 3236 2c2d 3430 372e 3636 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6772 gt;module_src_gr\n-00021940: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft</title\n-00021950: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00021960: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-00021970: 2064 3d22 4d35 3838 2e33 312c 2d31 3435 d=\"M588.31,-145\n-00021980: 2e39 3743 3631 352e 3832 2c2d 3133 352e .97C615.82,-135.\n-00021990: 3337 2036 3633 2e38 372c 2d31 3136 2e38 37 663.87,-116.8\n-000219a0: 3620 3639 352e 3035 2c2d 3130 342e 3835 6 695.05,-104.85\n-000219b0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-000219c0: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" stroke=\"\n-000219d0: 7265 6422 2070 6f69 6e74 733d 2236 3936 red\" points=\"696\n-000219e0: 2e34 362c 2d31 3038 2e30 3520 3730 342e .46,-108.05 704.\n-000219f0: 3533 2c2d 3130 312e 3139 2036 3933 2e39 53,-101.19 693.9\n-00021a00: 342c 2d31 3031 2e35 3220 3639 362e 3436 4,-101.52 696.46\n-00021a10: 2c2d 3130 382e 3035 222f 3e0a 3c2f 673e 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786d 3c2f 7469 746c macs_nbnxm....<\n-00021d70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00021d80: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n-00021d90: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00021da0: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n-00021db0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->..module\n-00021de0: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-00021df0: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n-00021e00: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n-00021e10: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n-00021e20: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00021e30: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00021e40: 224d 3537 342e 3336 2c2d 3134 312e 3938 \"M574.36,-141.98\n-00021e50: 4335 3834 2e39 332c 2d31 3235 2e34 3520 C584.93,-125.45 \n-00021e60: 3630 352e 3933 2c2d 3936 2e30 3120 3633 605.93,-96.01 63\n-00021e70: 312c 2d37 382e 3837 2036 3630 2e32 352c 1,-78.87 660.25,\n-00021e80: 2d35 382e 3837 2036 3938 2e35 362c 2d34 -58.87 698.56,-4\n-00021e90: 362e 3337 2037 3237 2e37 312c 2d33 392e 6.37 727.71,-39.\n-00021ea0: 3039 222f 3e0a 3c70 6f6c 7967 6f6e 2066 09\"/>...<\n-00021f10: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00021f20: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n-00021f30: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00021f40: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n-00021f50: 2d3e 0a3c 6720 6964 3d22 6564 6765 3233 ->.\n-00021f70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00021f80: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00021f90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00021fa0: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-00021fb0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......module_src_gr\n-00022360: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00022370: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00022380: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00022390: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n-000223a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-000223b0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-000223c0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-000223d0: 6179 3d22 352c 3222 2064 3d22 4d31 3636 ay=\"5,2\" d=\"M166\n-000223e0: 312e 3033 2c2d 3431 302e 3937 4331 3532 1.03,-410.97C152\n-000223f0: 382e 3331 2c2d 3431 392e 3234 2031 3138 8.31,-419.24 118\n-00022400: 382e 3634 2c2d 3434 312e 3220 3130 3736 8.64,-441.2 1076\n-00022410: 2c2d 3435 362e 3039 2039 3237 2e31 322c ,-456.09 927.12,\n-00022420: 2d34 3735 2e37 3720 3838 392e 3434 2c2d -475.77 889.44,-\n-00022430: 3438 312e 3534 2037 3434 2c2d 3531 382e 481.54 744,-518.\n-00022440: 3936 2036 3537 2e30 342c 2d35 3431 2e33 96 657.04,-541.3\n-00022450: 3320 3633 302e 3439 2c2d 3533 382e 3233 3 630.49,-538.23\n-00022460: 2035 3532 2c2d 3538 312e 3833 2035 3133 552,-581.83 513\n-00022470: 2e39 382c 2d36 3032 2e39 3520 3530 312e .98,-602.95 501.\n-00022480: 3738 2c2d 3630 382e 3935 2034 3737 2c2d 78,-608.95 477,-\n-00022490: 3634 342e 3720 3430 322e 3131 2c2d 3735 644.7 402.11,-75\n-000224a0: 322e 3734 2034 3631 2e32 332c 2d38 3232 2.74 461.23,-822\n-000224b0: 2e31 3320 3337 372c 2d39 3233 2e30 3520 .13 377,-923.05 \n-000224c0: 3336 342e 3339 2c2d 3933 382e 3136 2033 364.39,-938.16 3\n-000224d0: 3435 2e37 392c 2d39 3439 2e38 3220 3332 45.79,-949.82 32\n-000224e0: 392e 3639 2c2d 3935 372e 3931 222f 3e0a 9.69,-957.91\"/>.\n-000224f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n-000225b0: 3c67 2069 643d 2265 6467 6532 3436 2220 .module_src_\n-000225e0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-000225f0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-00022600: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00022610: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes......module_src_gr\n-00022860: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00022870: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-00022880: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00022890: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility...<\n-00022a20: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.\n-00022a70: 0a3c 6720 6964 3d22 6564 6765 3235 3322 ..<\n-00022a90: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00022aa0: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-00022ab0: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-00022ac0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00022ad0: 6373 5f63 6f6d 7061 743c 2f74 6974 6c65 cs_compat......module_src_grom\n-00022c60: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-00022c70: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-00022c80: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-00022c90: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline....\n-00022dc0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n-00022e40: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-00022e50: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-00022e60: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00022e70: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....<\n-00023020: 6720 6964 3d22 6564 6765 3235 3022 2063 g id=\"edge250\" c\n-00023030: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00023050: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00023060: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00023070: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00023080: 5f67 6d78 7072 6570 726f 6365 7373 3c2f _gmxpreprocess...\n-00023210: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gr\n-00023290: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-000232a0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-000232b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000232c0: 6d64 7370 616e 3c2f 7469 746c 653e 0a3c mdspan.<\n-000232d0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-000232e0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-000232f0: 224d 3137 3232 2e34 322c 2d33 3933 2e31 \"M1722.42,-393.1\n-00023300: 3743 3137 3534 2e38 332c 2d33 3338 2e36 7C1754.83,-338.6\n-00023310: 3420 3138 3834 2e31 382c 2d31 3230 2e39 4 1884.18,-120.9\n-00023320: 3920 3139 3235 2e33 352c 2d35 312e 3732 9 1925.35,-51.72\n-00023330: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>..\n-000233a0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-000233f0: 3c67 2069 643d 2265 6467 6532 3536 2220 .module_src_\n-00023420: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00023430: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-00023440: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00023450: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware.\n-000234f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....mod\n-000235d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000235e0: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n-000235f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00023600: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n-00023610: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......\n-00023780: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00023790: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-000237a0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000237b0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-000237c0: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......\n-00023920: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00023930: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-00023940: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00023950: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00023960: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....<\n-00023ac0: 6720 6964 3d22 6564 6765 3235 3822 2063 g id=\"edge258\" c\n-00023ad0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00023af0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00023b00: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00023b10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00023b20: 5f65 7761 6c64 3c2f 7469 746c 653e 0a3c _ewald.<\n-00023b30: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00023b40: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00023b50: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00023b60: 6179 3d22 352c 3222 2064 3d22 4d31 3730 ay=\"5,2\" d=\"M170\n-00023b70: 332e 3838 2c2d 3339 332e 3137 4331 3637 3.88,-393.17C167\n-00023b80: 352e 3837 2c2d 3336 322e 3034 2031 3630 5.87,-362.04 160\n-00023b90: 322e 3335 2c2d 3238 322e 3434 2031 3537 2.35,-282.44 157\n-00023ba0: 302c 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6f6d module_src_grom\n-00024510: 6163 735f 7369 6d64 202d 2d3e 0a3c 6720 acs_simd -->.<g \n-00024520: 6964 3d22 6e6f 6465 3436 2220 636c 6173 id=\"node46\" clas\n-00024530: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n-00024540: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00024550: 6163 735f 7369 6d64 3c2f 7469 746c 653e acs_simd\n-00024560: 0a3c 6720 6964 3d22 615f 6e6f 6465 3436 ...simd\n-00024670: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 .....\n-000246d0: 3c67 2069 643d 2265 6467 6532 3634 2220 .module_src_\n-00024700: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-00024710: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00024720: 5f73 7263 5f67 726f 6d61 6373 5f75 7469 _src_gromacs_uti\n-00024730: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity....\n-00024860: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-000248d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000248e0: 5f67 7075 5f75 7469 6c73 2623 3435 3b26 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332e 3936 2035 3836 2c2d 3638 352e 673.96 586,-685.\n-000249e0: 3838 2035 3836 2c2d 3732 302e 3031 2035 88 586,-720.01 5\n-000249f0: 3836 2c2d 3738 342e 3838 2035 3836 2c2d 86,-784.88 586,-\n-00024a00: 3738 342e 3838 2035 3836 2c2d 3738 342e 784.88 586,-784.\n-00024a10: 3838 2035 3836 2c2d 3832 3020 3538 362e 88 586,-820 586.\n-00024a20: 3339 2c2d 3833 342e 3137 2036 3130 2c2d 39,-834.17 610,-\n-00024a30: 3836 302e 3138 2036 3237 2e31 372c 2d38 860.18 627.17,-8\n-00024a40: 3739 2e30 3920 3635 322e 3938 2c2d 3839 79.09 652.98,-89\n-00024a50: 302e 3931 2036 3734 2e36 382c 2d38 3938 0.91 674.68,-898\n-00024a60: 2e31 3322 2f3e 0a3c 706f 6c79 676f 6e20 .13\"/>.<polygon \n-00024a70: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-00024a80: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n-00024a90: 706f 696e 7473 3d22 3637 332e 3733 2c2d points=\"673.73,-\n-00024aa0: 3930 312e 3520 3638 342e 3332 2c2d 3930 901.5 684.32,-90\n-00024ab0: 312e 3133 2036 3735 2e38 312c 2d38 3934 1.13 675.81,-894\n-00024ac0: 2e38 3120 3637 332e 3733 2c2d 3930 312e .81 673.73,-901.\n-00024ad0: 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 5\"/>.</g>.<!-- m\n-00024ae0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00024af0: 735f 6770 755f 7574 696c 7326 2334 353b s_gpu_utils-\n-00024b00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00024b10: 726f 6d61 6373 5f6e 626e 786d 202d 2d3e romacs_nbnxm -->\n-00024b20: 0a3c 6720 6964 3d22 6564 6765 3236 3222 .<g id=\"edge262\"\n-00024b30: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00024b40: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00024b50: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-00024b60: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n-00024b70: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-00024b80: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm....\n-00024e40: 0a3c 6720 6964 3d22 6564 6765 3236 3322 ..<\n-00024e60: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00024e70: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-00024e80: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n-00024e90: 655f 7372 635f 6772 6f6d 6163 735f 6d61 e_src_gromacs_ma\n-00024ea0: 7468 3c2f 7469 746c 653e 0a3c 7061 7468 th..\n-00024fc0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-00025040: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00025050: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00025060: 7768 2623 3435 3b26 6774 3b6d 6f64 756c wh->modul\n-00025070: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00025080: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types....\n-000251c0: 0a3c 6720 6964 3d22 6564 6765 3237 3422 ..<\n-000251e0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000251f0: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-00025200: 5f66 6f72 6365 735f 6177 6826 2334 353b _forces_awh-\n-00025210: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00025220: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-00025230: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity...<\n-00025330: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-000253b0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-000253c0: 6c69 6564 5f66 6f72 6365 735f 6177 6826 lied_forces_awh&\n-000253d0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000253e0: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n-000253f0: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......mo\n-000255e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000255f0: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n-00025600: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n-00025610: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00025620: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio.....\n-00025790: 3c67 2069 643d 2265 6467 6532 3732 2220 .module_src_\n-000257c0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-000257d0: 666f 7263 6573 5f61 7768 2623 3435 3b26 forces_awh-&\n-000257e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000257f0: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n-00025800: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-00025940: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-000259c0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-000259d0: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n-000259e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000259f0: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-00025a00: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......module_src_gr\n-00025bc0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n-00025bd0: 7263 6573 5f61 7768 2623 3435 3b26 6774 rces_awh->\n-00025be0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00025bf0: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random.....<\n-00025d90: 6720 6964 3d22 6564 6765 3236 3622 2063 g id=\"edge266\" c\n-00025da0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_t\n-00025dc0: 6573 7475 7469 6c73 2623 3435 3b26 6774 estutils->\n-00025dd0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00025de0: 6163 735f 6f6e 6c69 6e65 6865 6c70 3c2f acs_onlinehelp.....\n-00025f60: 3c67 2069 643d 2265 6467 6532 3635 2220 .module_src_\n-00025f90: 7465 7374 7574 696c 7326 2334 353b 2667 testutils-&g\n+0001e830: 735f 7261 6e64 6f6d 202d 2d3e 0a3c 6720 s_random -->..module_src_gro\n+0001e870: 6d61 6373 5f74 6f6f 6c73 2623 3435 3b26 macs_tools-&\n+0001e880: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001e890: 6f6d 6163 735f 7261 6e64 6f6d 3c2f 7469 omacs_random......mod\n+0001eb00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001eb10: 746f 6f6c 7326 2334 353b 2667 743b 6d6f tools->mo\n+0001eb20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001eb30: 5f6c 6973 7465 645f 666f 7263 6573 3c2f 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676d e_src_gromacs_gm\n+0001ed10: 7870 7265 7072 6f63 6573 7320 2d2d 3e0a xpreprocess -->.\n+0001ed20: 3c67 2069 643d 2265 6467 6531 3937 2220 <g id=\"edge197\" \n+0001ed30: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0001ed40: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0001ed50: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+0001ed60: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001ed70: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+0001ed80: 726f 6365 7373 3c2f 7469 746c 653e 0a3c rocess.<\n+0001ed90: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001eda0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001edb0: 2220 643d 224d 3135 3338 2e33 332c 2d31 \" d=\"M1538.33,-1\n+0001edc0: 3231 362e 3232 4331 3537 302e 3735 2c2d 216.22C1570.75,-\n+0001edd0: 3132 3036 2e33 3520 3136 3331 2e37 322c 1206.35 1631.72,\n+0001ede0: 2d31 3138 372e 3820 3136 3733 2e31 332c -1187.8 1673.13,\n+0001edf0: 2d31 3137 352e 3139 222f 3e0a 3c70 6f6c -1175.19\"/>.....module_src_grom\n+0001eef0: 6163 735f 746f 6f6c 7326 2334 353b 2667 acs_tools-&g\n+0001ef00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001ef10: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes......modul\n+0001f0e0: 655f 7372 635f 6772 6f6d 6163 735f 7265 e_src_gromacs_re\n+0001f0f0: 7374 7261 696e 7426 2334 353b 2667 743b straint->\n+0001f100: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001f110: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec</title\n+0001f120: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0001f130: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+0001f140: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+0001f150: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+0001f160: 3131 3132 2e31 312c 2d32 3639 2e34 3543 1112.11,-269.45C\n+0001f170: 3131 3330 2e36 342c 2d32 3539 2e37 3220 1130.64,-259.72 \n+0001f180: 3131 3538 2e34 372c 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id=\"edge207\"\n+0001f270: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001f280: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001f290: 5f67 726f 6d61 6373 5f72 6573 7472 6169 _gromacs_restrai\n+0001f2a0: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n+0001f2b0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+0001f2c0: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib...\n+0001f3d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gr\n+0001f450: 6f6d 6163 735f 7265 7374 7261 696e 7426 omacs_restraint&\n+0001f460: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001f470: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0001f480: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es.\n+0001f5b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n+0001f680: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001f690: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+0001f6a0: 733c 2f74 6974 6c65 3e0a 3c67 2069 643d 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6475 ge\">.<title>modu\n+0001fa40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001fa50: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+0001fa60: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001fa70: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+0001fa80: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio.....\n+0001fc10: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0001fc20: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n+0001fc30: 6374 6f72 7961 6e61 6c79 7369 7326 2334 ctoryanalysis\n+0001fc40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001fc50: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n+0001fc60: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics....\n+0001fd60: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n+0001fde0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001fdf0: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+0001fe00: 7326 2334 353b 2667 743b 6d6f 6475 6c65 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655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000201b0: 7472 616a 6563 746f 7279 616e 616c 7973 trajectoryanalys\n+000201c0: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n+000201d0: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n+000201e0: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom....\n+000203a0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n+000203f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020400: 616e 616c 7973 6973 6461 7461 3c2f 7469 analysisdata</ti\n+00020410: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n+00020420: 6465 3339 223e 3c61 2078 6c69 6e6b 3a68 de39\"><a xlink:h\n+00020430: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n+00020440: 6c65 5f5f 616e 616c 7973 6973 6461 7461 le__analysisdata\n+00020450: 2e78 6874 6d6c 2220 7461 7267 6574 3d22 .xhtml\" target=\"\n+00020460: 5f74 6f70 2220 786c 696e 6b3a 7469 746c _top\" xlink:titl\n+00020470: 653d 2261 6e61 6c79 7369 7364 6174 6122 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616a 6563 746f 7279 616e acs_trajectoryan\n+000207c0: 616c 7973 6973 2623 3435 3b26 6774 3b6d alysis->m\n+000207d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000207e0: 735f 676d 7870 7265 7072 6f63 6573 733c s_gmxpreprocess<\n+000207f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......modu\n+000209a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+000209b0: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+000209c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000209d0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+000209e0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......modu\n+00020b90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00020ba0: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+00020bb0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00020bc0: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n+00020bd0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00020be0: 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dule_src_gromacs\n+00020f80: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+00020f90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modul\n+000212e0: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n+000212f0: 7374 6564 5f66 6f72 6365 7326 2334 353b sted_forces-\n+00021300: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00021310: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n+00021320: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00021330: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00021340: 2362 6662 6662 6622 2064 3d22 4d31 3536 #bfbfbf\" d=\"M156\n+00021350: 302e 3632 2c2d 3236 372e 3232 4331 3535 0.62,-267.22C155\n+00021360: 322e 3032 2c2d 3233 392e 3032 2031 3532 2.02,-239.02 152\n+00021370: 372e 312c 2d31 3731 2e33 3220 3134 3739 7.1,-171.32 1479\n+00021380: 2e31 372c 2d31 3431 2e37 3420 3134 3335 .17,-141.74 1435\n+00021390: 2e33 342c 2d31 3134 2e37 2031 3038 332e .34,-114.7 1083.\n+000213a0: 3031 2c2d 3939 2e33 3220 3936 302e 3736 01,-99.32 960.76\n+000213b0: 2c2d 3934 2e37 3622 2f3e 0a3c 706f 6c79 ,-94.76\"/>.<poly\n+000213c0: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+000213d0: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+000213e0: 6266 2220 706f 696e 7473 3d22 3936 302e bf\" points=\"960.\n+000213f0: 3739 2c2d 3931 2e32 3620 3935 302e 3637 79,-91.26 950.67\n+00021400: 2c2d 3934 2e33 3920 3936 302e 3534 2c2d ,-94.39 960.54,-\n+00021410: 3938 2e32 3520 3936 302e 3739 2c2d 3931 98.25 960.79,-91\n+00021420: 2e32 3622 2f3e 0a3c 2f67 3e0a 3c21 2d2d .26\"/>.</g>.<!--\n+00021430: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00021440: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00021450: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00021460: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00021470: 756e 7574 696c 6974 7920 2d2d 3e0a 3c67 unutility -->.<g\n+00021480: 2069 643d 2265 6467 6532 3230 2220 636c id=\"edge220\" 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989.01,-459.5\n+00021660: 3620 3938 362e 3934 2c2d 3435 322e 3837 6 986.94,-452.87\n+00021670: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00021680: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00021690: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n+000216a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000216b0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+000216c0: 7265 202d 2d3e 0a3c 6720 6964 3d22 6564 re -->.<g id=\"ed\n+000216d0: 6765 3232 3122 2063 6c61 7373 3d22 6564 ge221\" class=\"ed\n+000216e0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000216f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00021700: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+00021710: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00021720: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+00021730: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n+000218b0: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n+000218c0: 7465 645f 666f 7263 6573 2623 3435 3b26 ted_forces-&\n+000218d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000218e0: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n+000218f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00021900: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00021910: 7265 6422 2064 3d22 4d31 3537 312e 3234 red\" d=\"M1571.24\n+00021920: 2c2d 3239 342e 3433 4331 3537 362e 3534 ,-294.43C1576.54\n+00021930: 2c2d 3330 342e 3037 2031 3538 332e 3738 ,-304.07 1583.78\n+00021940: 2c2d 3331 372e 3833 2031 3538 392e 3137 ,-317.83 1589.17\n+00021950: 2c2d 3333 302e 3335 2031 3539 352e 3032 ,-330.35 1595.02\n+00021960: 2c2d 3334 332e 3935 2031 3630 362e 3438 ,-343.95 1606.48\n+00021970: 2c2d 3337 392e 3138 2031 3631 312e 3137 ,-379.18 1611.17\n+00021980: 2c2d 3339 332e 3232 2031 3633 312e 3432 ,-393.22 1631.42\n+00021990: 2c2d 3435 332e 3838 2031 3731 322e 3534 ,-453.88 1712.54\n+000219a0: 2c2d 3631 342e 3236 2031 3638 342e 3137 ,-614.26 1684.17\n+000219b0: 2c2d 3637 312e 3537 2031 3636 302e 3737 ,-671.57 1660.77\n+000219c0: 2c2d 3731 382e 3833 2031 3630 362e 3633 ,-718.83 1606.63\n+000219d0: 2c2d 3735 312e 3439 2031 3537 312e 3236 ,-751.49 1571.26\n+000219e0: 2c2d 3736 382e 3639 222f 3e0a 3c70 6f6c ,-768.69\"/>.<pol\n+000219f0: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n+00021a00: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n+00021a10: 6e74 733d 2231 3536 392e 3338 2c2d 3736 nts=\"1569.38,-76\n+00021a20: 352e 3720 3135 3631 2e38 332c 2d37 3733 5.7 1561.83,-773\n+00021a30: 2e31 3320 3135 3732 2e33 362c 2d37 3732 .13 1572.36,-772\n+00021a40: 2e30 3420 3135 3639 2e33 382c 2d37 3635 .04 1569.38,-765\n+00021a50: 2e37 222f 3e0a 3c2f 673e 0a3c 212d 2d20 .7\"/>.</g>.<!-- \n+00021a60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00021a70: 6373 5f61 6e61 6c79 7369 7364 6174 6126 cs_analysisdata&\n+00021a80: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00021a90: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00021aa0: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n+00021ab0: 6532 3236 2220 636c 6173 733d 2265 6467 e226\" class=\"edg\n+00021ac0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00021ad0: 655f 7372 635f 6772 6f6d 6163 735f 616e e_src_gromacs_an\n+00021ae0: 616c 7973 6973 6461 7461 2623 3435 3b26 alysisdata-&\n+00021af0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00021b00: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio</ti\n+00021b10: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00021b20: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00021b30: 6266 6266 6266 2220 643d 224d 3938 322e bfbfbf\" d=\"M982.\n+00021b40: 3534 2c2d 3935 382e 3837 4339 3832 2e31 54,-958.87C982.1\n+00021b50: 382c 2d39 3531 2e35 3320 3938 312e 3731 8,-951.53 981.71\n+00021b60: 2c2d 3934 322e 3034 2039 3831 2e32 392c ,-942.04 981.29,\n+00021b70: 2d39 3333 2e34 3322 2f3e 0a3c 706f 6c79 -933.43\"/>.<poly\n+00021b80: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00021b90: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00021ba0: 6266 2220 706f 696e 7473 3d22 3938 342e bf\" points=\"984.\n+00021bb0: 3737 2c2d 3933 332e 3033 2039 3830 2e37 77,-933.03 980.7\n+00021bc0: 392c 2d39 3233 2e32 3120 3937 372e 3738 9,-923.21 977.78\n+00021bd0: 2c2d 3933 332e 3337 2039 3834 2e37 372c ,-933.37 984.77,\n+00021be0: 2d39 3333 2e30 3322 2f3e 0a3c 2f67 3e0a -933.03\"/>.</g>.\n+00021bf0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00021c00: 6772 6f6d 6163 735f 7062 6375 7469 6c20 gromacs_pbcutil \n+00021c10: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6534 -->.<g id=\"node4\n+00021c20: 3022 2063 6c61 7373 3d22 6e6f 6465 223e 0\" class=\"node\">\n+00021c30: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00021c40: 7263 5f67 726f 6d61 6373 5f70 6263 7574 rc_gromacs_pbcut\n+00021c50: 696c 3c2f 7469 746c 653e 0a3c 656c 6c69 il..\n+00021d10: 7062 6375 7469 6c3c 2f74 6578 743e 0a3c pbcutil.<\n+00021d20: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_gro\n+00021da0: 6d61 6373 5f70 6263 7574 696c 2623 3435 macs_pbcutil-\n+00021db0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00021dc0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+00021dd0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_gro\n+00021f40: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00021f50: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00021f60: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+00021f70: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline...\n+000220a0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n+00022120: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00022130: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00022140: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00022150: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio.\n+00022220: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+00022290: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+000222e0: 3c67 2069 643d 2265 6467 6532 3338 2220 .module_src_\n+00022310: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00022320: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00022330: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00022340: 5f6e 626e 786d 3c2f 7469 746c 653e 0a3c _nbnxm.<\n+00022350: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00022360: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00022370: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00022380: 6179 3d22 352c 3222 2064 3d22 4d31 3737 ay=\"5,2\" d=\"M177\n+00022390: 342e 3132 2c2d 3131 3538 2e37 3843 3138 4.12,-1158.78C18\n+000223a0: 3439 2e31 312c 2d31 3135 352e 3731 2031 49.11,-1155.71 1\n+000223b0: 3937 332e 3536 2c2d 3131 3435 2e35 3120 973.56,-1145.51 \n+000223c0: 3230 3032 2e31 372c 2d31 3131 312e 3636 2002.17,-1111.66\n+000223d0: 2032 3038 322e 3031 2c2d 3130 3137 2e31 2082.01,-1017.1\n+000223e0: 3620 3230 3636 2e30 322c 2d39 3339 2e32 6 2066.02,-939.2\n+000223f0: 3720 3230 3032 2e31 372c 2d38 3333 2e33 7 2002.17,-833.3\n+00022400: 3120 3139 3332 2e35 342c 2d37 3137 2e37 1 1932.54,-717.7\n+00022410: 3820 3137 3631 2e32 362c 2d36 3737 2e32 8 1761.26,-677.2\n+00022420: 3920 3136 3832 2e37 312c 2d36 3634 2e34 9 1682.71,-664.4\n+00022430: 3822 2f3e 0a3c 706f 6c79 676f 6e20 6669 8\"/>...\n+000224f0: 0a3c 6720 6964 3d22 6564 6765 3233 3322 ..<\n+00022510: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00022520: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+00022530: 726f 6365 7373 2623 3435 3b26 6774 3b6d rocess->m\n+00022540: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022550: 735f 696d 643c 2f74 6974 6c65 3e0a 3c70 s_imd......module_\n+00022780: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00022790: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+000227a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000227b0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+000227c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000227d0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+000227e0: 6266 6266 2220 643d 224d 3137 3139 2e36 bfbf\" d=\"M1719.6\n+000227f0: 322c 2d31 3134 372e 3531 4331 3732 382e 2,-1147.51C1728.\n+00022800: 3237 2c2d 3131 3132 2e39 3720 3137 3437 27,-1112.97 1747\n+00022810: 2e30 332c 2d31 3031 352e 3539 2031 3730 .03,-1015.59 170\n+00022820: 312e 3137 2c2d 3935 392e 3035 2031 3635 1.17,-959.05 165\n+00022830: 312e 3436 2c2d 3839 372e 3738 2031 3431 1.46,-897.78 141\n+00022840: 382e 3537 2c2d 3931 332e 3232 2031 3336 8.57,-913.22 136\n+00022850: 302e 3137 2c2d 3836 302e 3138 2031 3238 0.17,-860.18 128\n+00022860: 382e 3936 2c2d 3739 352e 3532 2031 3330 8.96,-795.52 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726f 6365 7373 2623 3435 3b26 preprocess-&\n+00022960: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00022970: 6f6d 6163 735f 646f 6d64 6563 202d 2d3e omacs_domdec -->\n+00022980: 0a3c 6720 6964 3d22 6564 6765 3234 3122 .<g id=\"edge241\"\n+00022990: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+000229a0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000229b0: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+000229c0: 726f 6365 7373 2623 3435 3b26 6774 3b6d rocess->m\n+000229d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000229e0: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n+000229f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n+00022c50: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00022c60: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+00022c70: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00022c80: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft</title\n+00022c90: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00022ca0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00022cb0: 6662 6622 2064 3d22 4d31 3737 322e 3538 fbf\" d=\"M1772.58\n+00022cc0: 2c2d 3131 3537 2e33 4331 3836 302e 3135 ,-1157.3C1860.15\n+00022cd0: 2c2d 3131 3532 2e31 3620 3230 3234 2e30 ,-1152.16 2024.0\n+00022ce0: 362c 2d31 3133 392e 3132 2032 3037 352e 6,-1139.12 2075.\n+00022cf0: 3137 2c2d 3131 3131 2e36 3620 3233 3532 17,-1111.66 2352\n+00022d00: 2e39 312c 2d39 3632 2e34 3120 3234 3836 .91,-962.41 2486\n+00022d10: 2e31 372c 2d38 3438 2e37 2032 3438 362e .17,-848.7 2486.\n+00022d20: 3137 2c2d 3533 332e 3420 3234 3836 2e31 17,-533.4 2486.1\n+00022d30: 372c 2d35 3333 2e34 2032 3438 362e 3137 7,-533.4 2486.17\n+00022d40: 2c2d 3533 332e 3420 3234 3836 2e31 372c ,-533.4 2486.17,\n+00022d50: 2d32 3137 2e30 3520 3234 3836 2e31 372c -217.05 2486.17,\n+00022d60: 2d31 3830 2e32 2032 3437 312e 3938 2c2d -180.2 2471.98,-\n+00022d70: 3133 392e 3332 2032 3436 312e 3933 2c2d 139.32 2461.93,-\n+00022d80: 3131 3522 2f3e 0a3c 706f 6c79 676f 6e20 115\"/>.<polygon \n+00022d90: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+00022da0: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n+00022db0: 706f 696e 7473 3d22 3234 3635 2e30 382c points=\"2465.08,\n+00022dc0: 2d31 3133 2e34 3620 3234 3537 2e39 332c -113.46 2457.93,\n+00022dd0: 2d31 3035 2e36 3420 3234 3538 2e36 352c -105.64 2458.65,\n+00022de0: 2d31 3136 2e32 3120 3234 3635 2e30 382c -116.21 2465.08,\n+00022df0: 2d31 3133 2e34 3622 2f3e 0a3c 2f67 3e0a -113.46\"/>.</g>.\n+00022e00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00022e10: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00022e20: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00022e30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00022e40: 5f6d 6472 756e 202d 2d3e 0a3c 6720 6964 _mdrun -->.<g id\n+00022e50: 3d22 6564 6765 3233 3522 2063 6c61 7373 =\"edge235\" class\n+00022e60: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00022e70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00022e80: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00022e90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00022ea0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00022eb0: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......mod\n+000231c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000231d0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+000231e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000231f0: 5f67 726f 6d61 6373 5f6f 7074 696f 6e73 _gromacs_options\n+00023200: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+00023450: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00023460: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00023470: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00023480: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+00023490: 613c 2f74 6974 6c65 3e0a 3c70 6174 6820 a...<\n+00023580: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n+000235d0: 6720 6964 3d22 6564 6765 3233 3022 2063 g id=\"edge230\" c\n+000235e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00023600: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00023610: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00023620: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00023630: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald.\n+000237b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n+000238a0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+000238b0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+000238c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000238d0: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+000238e0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000238f0: 6e6f 6e65 2220 7374 726f 6b65 3d22 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3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n+00023ad0: 3339 2220 636c 6173 733d 2265 6467 6522 39\" class=\"edge\"\n+00023ae0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+00023af0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00023b00: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00023b10: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00023b20: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random</tit\n+00023b30: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00023b40: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n+00023b50: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n+00023b60: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00023b70: 3137 3733 2e31 362c 2d31 3135 372e 3634 1773.16,-1157.64\n+00023b80: 4331 3835 332e 3936 2c2d 3131 3533 2e31 C1853.96,-1153.1\n+00023b90: 3520 3139 3936 2e36 352c 2d31 3134 312e 5 1996.65,-1141.\n+00023ba0: 3220 3230 3338 2e31 372c 2d31 3131 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735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00023d80: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00023d90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00023da0: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces</\n+00023db0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00023dc0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00023dd0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00023de0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00023df0: 2064 3d22 4d31 3737 322e 3133 2c2d 3131 d=\"M1772.13,-11\n+00023e00: 3536 2e39 3843 3138 3438 2e33 2c2d 3131 56.98C1848.3,-11\n+00023e10: 3531 2e37 3820 3139 3739 2e35 372c 2d31 51.78 1979.57,-1\n+00023e20: 3133 392e 3034 2032 3031 382e 3137 2c2d 139.04 2018.17,-\n+00023e30: 3131 3131 2e36 3620 3230 3735 2e36 342c 1111.66 2075.64,\n+00023e40: 2d31 3037 302e 3839 2032 3036 392e 342c -1070.89 2069.4,\n+00023e50: 2d31 3032 392e 3034 2032 3036 312e 3137 -1029.04 2061.17\n+00023e60: 2c2d 3935 392e 3035 2032 3035 342e 3231 ,-959.05 2054.21\n+00023e70: 2c2d 3839 392e 3935 2032 3035 322e 3636 ,-899.95 2052.66\n+00023e80: 2c2d 3837 392e 3532 2032 3031 352e 3137 ,-879.52 2015.17\n+00023e90: 2c2d 3833 332e 3331 2031 3934 312e 3832 ,-833.31 1941.82\n+00023ea0: 2c2d 3734 322e 3932 2031 3838 322e 3431 ,-742.92 1882.41\n+00023eb0: 2c2d 3736 322e 3034 2031 3830 392e 3137 ,-762.04 1809.17\n+00023ec0: 2c2d 3637 312e 3537 2031 3738 312e 3232 ,-671.57 1781.22\n+00023ed0: 2c2d 3633 372e 3034 2031 3738 352e 3032 ,-637.04 1785.02\n+00023ee0: 2c2d 3632 312e 3537 2031 3736 352e 3137 ,-621.57 1765.17\n+00023ef0: 2c2d 3538 312e 3833 2031 3735 312e 3135 ,-581.83 1751.15\n+00023f00: 2c2d 3535 332e 3738 2031 3734 372e 3733 ,-553.78 1747.73\n+00023f10: 2c2d 3534 362e 3732 2031 3733 332e 3137 ,-546.72 1733.17\n+00023f20: 2c2d 3531 382e 3936 2031 3638 382e 3838 ,-518.96 1688.88\n+00023f30: 2c2d 3433 342e 3537 2031 3639 342e 3033 ,-434.57 1694.03\n+00023f40: 2c2d 3430 312e 3938 2031 3633 312e 3137 ,-401.98 1631.17\n+00023f50: 2c2d 3333 302e 3335 2031 3632 302e 3332 ,-330.35 1620.32\n+00023f60: 2c2d 3331 372e 3939 2031 3630 352e 3736 ,-317.99 1605.76\n+00023f70: 2c2d 3330 362e 3939 2031 3539 322e 3939 ,-306.99 1592.99\n+00023f80: 2c2d 3239 382e 3631 222f 3e0a 3c70 6f6c ,-298.61\"/>.<pol\n+00023f90: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+00023fa0: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+00023fb0: 6663 6322 2070 6f69 6e74 733d 2231 3539 fcc\" points=\"159\n+00023fc0: 342e 3832 2c2d 3239 352e 3633 2031 3538 4.82,-295.63 158\n+00023fd0: 342e 352c 2d32 3933 2e32 3520 3135 3931 4.5,-293.25 1591\n+00023fe0: 2e30 382c 2d33 3031 2e35 3520 3135 3934 .08,-301.55 1594\n+00023ff0: 2e38 322c 2d32 3935 2e36 3322 2f3e 0a3c .82,-295.63\"/>.<\n+00024000: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00024010: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00024020: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00024030: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00024040: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+00024050: 7920 2d2d 3e0a 3c67 2069 643d 2265 6467 y -->.<g id=\"edg\n+00024060: 6532 3336 2220 636c 6173 733d 2265 6467 e236\" class=\"edg\n+00024070: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00024080: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00024090: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+000240a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000240b0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+000240c0: 6974 793c 2f74 6974 6c65 3e0a 3c70 6174 ity......module\n+000242f0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00024300: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+00024310: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00024320: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n+00024330: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00024340: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00024350: 2362 6662 6662 6622 2064 3d22 4d31 3732 #bfbfbf\" d=\"M172\n+00024360: 332e 3938 2c2d 3131 3437 2e33 3843 3137 3.98,-1147.38C17\n+00024370: 3239 2e35 322c 2d31 3133 372e 3836 2031 29.52,-1137.86 1\n+00024380: 3733 362e 3733 2c2d 3131 3234 2e33 3420 736.73,-1124.34 \n+00024390: 3137 3431 2e31 372c 2d31 3131 312e 3636 1741.17,-1111.66\n+000243a0: 2031 3735 322e 3433 2c2d 3130 3739 2e34 1752.43,-1079.4\n+000243b0: 3520 3137 3536 2e31 372c 2d31 3037 302e 5 1756.17,-1070.\n+000243c0: 3438 2031 3735 362e 3137 2c2d 3130 3336 48 1756.17,-1036\n+000243d0: 2e33 3620 3137 3536 2e31 372c 2d31 3033 .36 1756.17,-103\n+000243e0: 362e 3336 2031 3735 362e 3137 2c2d 3130 6.36 1756.17,-10\n+000243f0: 3336 2e33 3620 3137 3536 2e31 372c 2d39 36.36 1756.17,-9\n+00024400: 3731 2e34 3920 3137 3536 2e31 372c 2d38 71.49 1756.17,-8\n+00024410: 3737 2e31 3420 3136 3336 2e38 382c 2d38 77.14 1636.88,-8\n+00024420: 3230 2e32 3620 3135 3734 2e37 382c 2d37 20.26 1574.78,-7\n+00024430: 3937 2e30 3522 2f3e 0a3c 706f 6c79 676f 97.05\"/>.<polygo\n+00024440: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n+00024450: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00024460: 2220 706f 696e 7473 3d22 3135 3735 2e39 \" points=\"1575.9\n+00024470: 332c 2d37 3933 2e37 3420 3135 3635 2e33 3,-793.74 1565.3\n+00024480: 332c 2d37 3933 2e36 3120 3135 3733 2e35 3,-793.61 1573.5\n+00024490: 332c 2d38 3030 2e33 3220 3135 3735 2e39 3,-800.32 1575.9\n+000244a0: 332c 2d37 3933 2e37 3422 2f3e 0a3c 2f67 3,-793.74\"/>.</g\n+000244b0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+000244c0: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+000244d0: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n+000244e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000244f0: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+00024500: 735f 6177 6820 2d2d 3e0a 3c67 2069 643d s_awh -->.<g id=\n+00024510: 2265 6467 6532 3239 2220 636c 6173 733d \"edge229\" class=\n+00024520: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00024530: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00024540: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00024550: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00024560: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00024570: 6564 5f66 6f72 6365 735f 6177 683c 2f74 ed_forces_awh</t\n+00024580: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00024590: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+000245a0: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+000245b0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+000245c0: 643d 224d 3136 3936 2e31 322c 2d31 3134 d=\"M1696.12,-114\n+000245d0: 382e 3232 4331 3633 352e 3431 2c2d 3131 8.22C1635.41,-11\n+000245e0: 3131 2e35 3420 3134 3530 2e35 312c 2d39 11.54 1450.51,-9\n+000245f0: 3934 2e33 3620 3133 3332 2e31 372c 2d38 94.36 1332.17,-8\n+00024600: 3630 2e31 3820 3132 3839 2e31 322c 2d38 60.18 1289.12,-8\n+00024610: 3131 2e33 3820 3132 3839 2e33 352c 2d37 11.38 1289.35,-7\n+00024620: 3931 2031 3235 372e 3137 2c2d 3733 342e 91 1257.17,-734.\n+00024630: 3434 2031 3232 302e 3337 2c2d 3636 392e 44 1220.37,-669.\n+00024640: 3738 2031 3137 392e 3034 2c2d 3539 322e 78 1179.04,-592.\n+00024650: 3036 2031 3135 392e 3533 2c2d 3535 352e 06 1159.53,-555.\n+00024660: 3035 222f 3e0a 3c70 6f6c 7967 6f6e 2066 05\"/>.<polygon f\n+00024670: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+00024680: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+00024690: 6f69 6e74 733d 2231 3136 322e 3338 2c2d oints=\"1162.38,-\n+000246a0: 3535 322e 3935 2031 3135 342e 3633 2c2d 552.95 1154.63,-\n+000246b0: 3534 352e 3733 2031 3135 362e 3139 2c2d 545.73 1156.19,-\n+000246c0: 3535 362e 3231 2031 3136 322e 3338 2c2d 556.21 1162.38,-\n+000246d0: 3535 322e 3935 222f 3e0a 3c2f 673e 0a3c 552.95\"/>.</g>.<\n+000246e0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000246f0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00024700: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00024710: 756c 655f 7372 635f 7465 7374 7574 696c ule_src_testutil\n+00024720: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n+00024730: 6532 3435 2220 636c 6173 733d 2265 6467 e245\" class=\"edg\n+00024740: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00024750: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00024760: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+00024770: 2667 743b 6d6f 6475 6c65 5f73 7263 5f74 >module_src_t\n+00024780: 6573 7475 7469 6c73 3c2f 7469 746c 653e estutils\n+00024790: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n+00024920: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+00024930: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n+00024940: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00024950: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+00024960: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+00024aa0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+00024af0: 3c67 2069 643d 2265 6467 6532 3437 2220 .module_src_\n+00024b20: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n+00024b30: 6c69 7479 2623 3435 3b26 6774 3b6d 6f64 lity->mod\n+00024b40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00024b50: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+00024b60: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00024b70: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00024b80: 2220 643d 224d 3934 382e 3236 2c2d 3438 \" d=\"M948.26,-48\n+00024b90: 332e 3038 4339 3431 2e37 392c 2d35 3236 3.08C941.79,-526\n+00024ba0: 2e37 3720 3930 332e 3137 2c2d 3637 322e .77 903.17,-672.\n+00024bb0: 3033 2039 3033 2e31 372c 2d37 3230 2e30 03 903.17,-720.0\n+00024bc0: 3120 3930 332e 3137 2c2d 3738 342e 3838 1 903.17,-784.88\n+00024bd0: 2039 3033 2e31 372c 2d37 3834 2e38 3820 903.17,-784.88 \n+00024be0: 3930 332e 3137 2c2d 3738 342e 3838 2039 903.17,-784.88 9\n+00024bf0: 3033 2e31 372c 2d38 3238 2e34 2039 3339 03.17,-828.4 939\n+00024c00: 2e34 392c 2d38 3637 2e36 3220 3936 322e .49,-867.62 962.\n+00024c10: 3436 2c2d 3838 392e 3734 222f 3e0a 3c70 46,-889.74\"/>..\n+00024c90: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n+00024d00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00024d10: 6373 5f6d 6472 756e 7574 696c 6974 7926 cs_mdrunutility&\n+00024d20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00024d30: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00024d40: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gr\n+000250b0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+000250c0: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n+000250d0: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+000250e0: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n+000250f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00025100: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00025110: 2220 643d 224d 3938 372e 3538 2c2d 3436 \" d=\"M987.58,-46\n+00025120: 312e 3837 4339 3939 2e33 342c 2d34 3539 1.87C999.34,-459\n+00025130: 2e39 3420 3130 3132 2e32 362c 2d34 3537 .94 1012.26,-457\n+00025140: 2e38 3720 3130 3234 2e31 372c 2d34 3536 .87 1024.17,-456\n+00025150: 2e30 3920 3131 3431 2e37 312c 2d34 3338 .09 1141.71,-438\n+00025160: 2e34 3920 3131 3733 2e33 352c 2d34 3436 .49 1173.35,-446\n+00025170: 2e38 3320 3132 3839 2e31 372c 2d34 3230 .83 1289.17,-420\n+00025180: 2e30 3920 3134 3632 2e39 312c 2d33 3739 .09 1462.91,-379\n+00025190: 2e39 3820 3135 3135 2e38 352c 2d33 3833 .98 1515.85,-383\n+000251a0: 2e37 2031 3637 302e 3137 2c2d 3239 342e .7 1670.17,-294.\n+000251b0: 3335 2031 3731 332e 3536 2c2d 3236 392e 35 1713.56,-269.\n+000251c0: 3233 2031 3735 342e 3137 2c2d 3236 392e 23 1754.17,-269.\n+000251d0: 3138 2031 3735 342e 3137 2c2d 3231 392e 18 1754.17,-219.\n+000251e0: 3035 2031 3735 342e 3137 2c2d 3231 392e 05 1754.17,-219.\n+000251f0: 3035 2031 3735 342e 3137 2c2d 3231 392e 05 1754.17,-219.\n+00025200: 3035 2031 3735 342e 3137 2c2d 3135 342e 05 1754.17,-154.\n+00025210: 3138 2031 3735 342e 3137 2c2d 3636 2e33 18 1754.17,-66.3\n+00025220: 2032 3036 302e 3736 2c2d 3339 2e38 3120 2060.76,-39.81 \n+00025230: 3231 3832 2e38 352c 2d33 322e 3735 222f 2182.85,-32.75\"/\n+00025240: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >....\n+00025520: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00025530: 7263 5f67 726f 6d61 6373 5f73 656c 6563 rc_gromacs_selec\n+00025540: 7469 6f6e 3c2f 7469 746c 653e 0a3c 6720 tion...selection<\n+00025670: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n+00025680: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...<\n+000256d0: 6720 6964 3d22 6564 6765 3235 3222 2063 g id=\"edge252\" c\n+000256e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00025700: 726f 6d61 6373 5f73 656c 6563 7469 6f6e romacs_selection\n+00025710: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00025720: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+00025730: 6f6e 733c 2f74 6974 6c65 3e0a 3c70 6174 ons......modu\n+00025b80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+00025b90: 656c 6563 7469 6f6e 2623 3435 3b26 6774 election->\n+00025ba0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00025bb0: 6163 735f 6f6e 6c69 6e65 6865 6c70 3c2f acs_onlinehelp</\n+00025bc0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00025bd0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00025be0: 2223 3238 3266 6363 2220 643d 224d 3438 \"#282fcc\" d=\"M48\n+00025bf0: 382e 3037 2c2d 3935 392e 3137 4334 3933 8.07,-959.17C493\n+00025c00: 2e38 352c 2d39 3531 2e31 3620 3530 312e .85,-951.16 501.\n+00025c10: 3534 2c2d 3934 302e 3533 2035 3038 2e32 54,-940.53 508.2\n+00025c20: 342c 2d39 3331 2e32 3622 2f3e 0a3c 706f 4,-931.26\"/>.<po\n+00025c30: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n+00025c40: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n+00025c50: 3266 6363 2220 706f 696e 7473 3d22 3531 2fcc\" points=\"51\n+00025c60: 312e 3235 2c2d 3933 332e 3037 2035 3134 1.25,-933.07 514\n+00025c70: 2e32 372c 2d39 3232 2e39 3220 3530 352e .27,-922.92 505.\n+00025c80: 3538 2c2d 3932 382e 3937 2035 3131 2e32 58,-928.97 511.2\n+00025c90: 352c 2d39 3333 2e30 3722 2f3e 0a3c 2f67 5,-933.07\"/>.</g\n+00025ca0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00025cb0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+00025cc0: 7265 2623 3435 3b26 6774 3b6d 6f64 756c re->modul\n+00025cd0: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+00025ce0: 755f 7574 696c 7320 2d2d 3e0a 3c67 2069 u_utils -->.<g i\n+00025cf0: 643d 2265 6467 6532 3535 2220 636c 6173 d=\"edge255\" clas\n+00025d00: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00025d10: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00025d20: 6163 735f 6861 7264 7761 7265 2623 3435 acs_hardware-\n+00025d30: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00025d40: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+00025d50: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s..<\n+00025e80: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00025e90: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00025ea0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00025eb0: 3137 3537 2e33 2c2d 3730 372e 3838 2031 1757.3,-707.88 1\n+00025ec0: 3734 382e 3333 2c2d 3731 332e 3533 2031 748.33,-713.53 1\n+00025ed0: 3735 382e 3836 2c2d 3731 342e 3720 3137 758.86,-714.7 17\n+00025ee0: 3537 2e33 2c2d 3730 372e 3838 222f 3e0a 57.3,-707.88\"/>.\n+00025ef0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+00025f80: 6d61 6373 5f63 6f72 7265 6c61 7469 6f6e macs_correlation\n+00025f90: 6675 6e63 7469 6f6e 7326 2334 353b 2667 functions-&g\n 00025fa0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n 00025fb0: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n 00025fc0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-00026160: 0a3c 6720 6964 3d22 6564 6765 3236 3922 ..<\n-00026180: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00026190: 5f74 6573 7475 7469 6c73 2623 3435 3b26 _testutils-&\n-000261a0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000261b0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-000261c0: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess....\n-00026330: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_tes\n-00026590: 7475 7469 6c73 2623 3435 3b26 6774 3b6d tutils->m\n-000265a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000265b0: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils......module_src_pro\n-00026780: 6772 616d 735f 6d64 7275 6e5f 7465 7374 grams_mdrun_test\n-00026790: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-000267a0: 5f73 7263 5f67 726f 6d61 6373 5f6f 6e6c _src_gromacs_onl\n-000267b0: 696e 6568 656c 703c 2f74 6974 6c65 3e0a inehelp.\n-000267c0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_pr\n-000269e0: 6f67 7261 6d73 5f6d 6472 756e 5f74 6573 ograms_mdrun_tes\n-000269f0: 7473 2623 3435 3b26 6774 3b6d 6f64 756c ts->modul\n-00026a00: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-00026a10: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline....\n-00026bc0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-00026ed0: 6720 6964 3d22 6564 6765 3237 3922 2063 g id=\"edge279\" c\n-00026ee0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_p\n-00026f00: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n-00026f10: 7374 7326 2334 353b 2667 743b 6d6f 6475 sts->modu\n-00026f20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00026f30: 6473 7061 6e3c 2f74 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['hip_kernel_utils.h', ['../hip__kernel__utils_8h.xhtml', 1, '']]],\n ['hip_5fsycl_5fkernel_5futils_2eh_24', ['hip_sycl_kernel_utils.h', ['../hip__sycl__kernel__utils_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_b.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_b.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -8,16 +8,16 @@\n ['manager_2ecpp_6', ['manager.cpp', ['../manager_8cpp.xhtml', 1, '']]],\n ['manager_2eh_7', ['manager.h', ['../manager_8h.xhtml', 1, '']]],\n ['manyautocorrelation_2ecpp_8', ['manyautocorrelation.cpp', ['../manyautocorrelation_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../tests_2manyautocorrelation_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['manyautocorrelation_2eh_9', ['manyautocorrelation.h', ['../manyautocorrelation_8h.xhtml', 1, '']]],\n ['matio_2ecpp_10', ['matio.cpp', ['../tests_2matio_8cpp.xhtml', 1, '']]],\n- ['matrix_2ecpp_11', ['matrix.cpp', ['../math_2tests_2matrix_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../math_2matrix_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['matrix_2ecpp_11', ['matrix.cpp', ['../math_2matrix_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../math_2tests_2matrix_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['matrix_2eh_12', ['matrix.h', ['../math_2include_2gromacs_2math_2matrix_8h.xhtml', 1, '']]],\n ['md_2ecpp_13', ['md.cpp', ['../md_8cpp.xhtml', 1, '']]],\n ['md_5fenums_2eh_14', ['md_enums.h', ['../md__enums_8h.xhtml', 1, '']]],\n ['mdgpugraph_2ecpp_15', ['mdgpugraph.cpp', ['../mdgpugraph_8cpp.xhtml', 1, '']]],\n ['mdgraph_5fgpu_2eh_16', ['mdgraph_gpu.h', ['../mdgraph__gpu_8h.xhtml', 1, '']]],\n ['mdgraph_5fgpu_5fimpl_2ecpp_17', ['mdgraph_gpu_impl.cpp', ['../mdgraph__gpu__impl_8cpp.xhtml', 1, '']]],\n@@ -53,40 +53,40 @@\n ['mock_5fhelptopic_2eh_41', ['mock_helptopic.h', ['../mock__helptopic_8h.xhtml', 1, '']]],\n ['mockhardwaretopology_2ecpp_42', ['mockhardwaretopology.cpp', ['../mockhardwaretopology_8cpp.xhtml', 1, '']]],\n ['modularsimulator_2ecpp_43', ['modularsimulator.cpp', ['../modularsimulator_8cpp.xhtml', 1, '']]],\n ['modularsimulator_2eh_44', ['modularsimulator.h', ['../modularsimulator_8h.xhtml', 1, '']]],\n ['modularsimulatorinterfaces_2eh_45', ['modularsimulatorinterfaces.h', ['../modularsimulatorinterfaces_8h.xhtml', 1, '']]],\n ['modules_2ecpp_46', ['modules.cpp', ['../modules_8cpp.xhtml', 1, '']]],\n ['modules_2eh_47', ['modules.h', ['../modules_8h.xhtml', 1, '']]],\n- ['moduletest_2ecpp_48', ['moduletest.cpp', ['../programs_2mdrun_2tests_2moduletest_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../gromacs_2trajectoryanalysis_2tests_2moduletest_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['moduletest_2ecpp_48', ['moduletest.cpp', ['../gromacs_2trajectoryanalysis_2tests_2moduletest_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../programs_2mdrun_2tests_2moduletest_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n- ['moduletest_2eh_49', ['moduletest.h', ['../gromacs_2trajectoryanalysis_2tests_2moduletest_8h.xhtml', 1, '(Global Namespace)'],\n- ['../programs_2mdrun_2tests_2moduletest_8h.xhtml', 1, '(Global Namespace)']\n+ ['moduletest_2eh_49', ['moduletest.h', ['../programs_2mdrun_2tests_2moduletest_8h.xhtml', 1, '(Global Namespace)'],\n+ ['../gromacs_2trajectoryanalysis_2tests_2moduletest_8h.xhtml', 1, '(Global Namespace)']\n ]],\n ['mp11_2eh_50', ['mp11.h', ['../mp11_8h.xhtml', 1, '']]],\n ['mpi_5fprinter_2eh_51', ['mpi_printer.h', ['../mpi__printer_8h.xhtml', 1, '']]],\n- ['mpitest_2ecpp_52', ['mpitest.cpp', ['../tests_2mpitest_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../mpitest_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['mpitest_2ecpp_52', ['mpitest.cpp', ['../mpitest_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2mpitest_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['mpitest_2eh_53', ['mpitest.h', ['../mpitest_8h.xhtml', 1, '']]],\n ['mrcdensitymap_2ecpp_54', ['mrcdensitymap.cpp', ['../tests_2mrcdensitymap_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../mrcdensitymap_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['mrcdensitymap_2eh_55', ['mrcdensitymap.h', ['../mrcdensitymap_8h.xhtml', 1, '']]],\n- ['mrcdensitymapheader_2ecpp_56', ['mrcdensitymapheader.cpp', ['../tests_2mrcdensitymapheader_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../mrcdensitymapheader_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['mrcdensitymapheader_2ecpp_56', ['mrcdensitymapheader.cpp', ['../mrcdensitymapheader_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2mrcdensitymapheader_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['mrcdensitymapheader_2eh_57', ['mrcdensitymapheader.h', ['../mrcdensitymapheader_8h.xhtml', 1, '']]],\n- ['mrcserializer_2ecpp_58', ['mrcserializer.cpp', ['../mrcserializer_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2mrcserializer_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['mrcserializer_2ecpp_58', ['mrcserializer.cpp', ['../tests_2mrcserializer_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../mrcserializer_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['mrcserializer_2eh_59', ['mrcserializer.h', ['../mrcserializer_8h.xhtml', 1, '']]],\n- ['msd_2ecpp_60', ['msd.cpp', ['../modules_2msd_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2msd_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['msd_2ecpp_60', ['msd.cpp', ['../tests_2msd_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../modules_2msd_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['msd_2eh_61', ['msd.h', ['../msd_8h.xhtml', 1, '']]],\n ['mshift_2ecpp_62', ['mshift.cpp', ['../tests_2mshift_8cpp.xhtml', 1, '']]],\n ['mtop_2ecpp_63', ['mtop.cpp', ['../mtop_8cpp.xhtml', 1, '']]],\n ['mtop_5fatomloops_2eh_64', ['mtop_atomloops.h', ['../mtop__atomloops_8h.xhtml', 1, '']]],\n ['mtop_5flookup_2eh_65', ['mtop_lookup.h', ['../mtop__lookup_8h.xhtml', 1, '']]],\n ['mttk_2ecpp_66', ['mttk.cpp', ['../mttk_8cpp.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_c.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_c.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -63,16 +63,16 @@\n ['neldermead_2eh_57', ['neldermead.h', ['../neldermead_8h.xhtml', 1, '']]],\n ['niceheader_2ecpp_58', ['niceheader.cpp', ['../niceheader_8cpp.xhtml', 1, '']]],\n ['niceheader_2eh_59', ['niceheader.h', ['../niceheader_8h.xhtml', 1, '']]],\n ['nnpot_2ecpp_60', ['nnpot.cpp', ['../nnpot_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../tests_2nnpot_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nnpot_2eh_61', ['nnpot.h', ['../nnpot_8h.xhtml', 1, '']]],\n- ['nnpotforceprovider_2ecpp_62', ['nnpotforceprovider.cpp', ['../tests_2nnpotforceprovider_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../nnpotforceprovider_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['nnpotforceprovider_2ecpp_62', ['nnpotforceprovider.cpp', ['../nnpotforceprovider_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../tests_2nnpotforceprovider_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['nnpotforceprovider_2eh_63', ['nnpotforceprovider.h', ['../nnpotforceprovider_8h.xhtml', 1, '']]],\n ['nnpotforceprovider_5fstub_2ecpp_64', ['nnpotforceprovider_stub.cpp', ['../nnpotforceprovider__stub_8cpp.xhtml', 1, '']]],\n ['nnpotmodel_2eh_65', ['nnpotmodel.h', ['../nnpotmodel_8h.xhtml', 1, '']]],\n ['nnpotoptions_2ecpp_66', ['nnpotoptions.cpp', ['../tests_2nnpotoptions_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../nnpotoptions_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -42,16 +42,16 @@\n ['pbc_2ecpp_34', ['pbc.cpp', ['../tests_2pbc_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../pbc_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pbc_5faiuc_2eh_35', ['pbc_aiuc.h', ['../pbc__aiuc_8h.xhtml', 1, '']]],\n ['pbc_5faiuc_5fsycl_2eh_36', ['pbc_aiuc_sycl.h', ['../pbc__aiuc__sycl_8h.xhtml', 1, '']]],\n ['pbc_5fsimd_2ecpp_37', ['pbc_simd.cpp', ['../pbc__simd_8cpp.xhtml', 1, '']]],\n ['pbc_5fsimd_2eh_38', ['pbc_simd.h', ['../pbc__simd_8h.xhtml', 1, '']]],\n- ['pbcenums_2ecpp_39', ['pbcenums.cpp', ['../pbcenums_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2pbcenums_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pbcenums_2ecpp_39', ['pbcenums.cpp', ['../tests_2pbcenums_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../pbcenums_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pbcenums_2eh_40', ['pbcenums.h', ['../pbcenums_8h.xhtml', 1, '']]],\n ['pdb2gmx_2ecpp_41', ['pdb2gmx.cpp', ['../tests_2pdb2gmx_8cpp.xhtml', 1, '']]],\n ['periodicactions_2ecpp_42', ['periodicactions.cpp', ['../periodicactions_8cpp.xhtml', 1, '']]],\n ['periodicactions_2eh_43', ['periodicactions.h', ['../periodicactions_8h.xhtml', 1, '']]],\n ['periodicactions_5fbasic_2ecpp_44', ['periodicactions_basic.cpp', ['../periodicactions__basic_8cpp.xhtml', 1, '']]],\n ['periodicactions_5fconstraints_2ecpp_45', ['periodicactions_constraints.cpp', ['../periodicactions__constraints_8cpp.xhtml', 1, '']]],\n@@ -74,16 +74,16 @@\n ['plumedoptions_2eh_60', ['plumedOptions.h', ['../plumedOptions_8h.xhtml', 1, '']]],\n ['plumedtestutils_2ecpp_61', ['plumedTestUtils.cpp', ['../plumedTestUtils_8cpp.xhtml', 1, '']]],\n ['plumedtestutils_2eh_62', ['plumedTestUtils.h', ['../plumedTestUtils_8h.xhtml', 1, '']]],\n ['pmalloc_2ecpp_63', ['pmalloc.cpp', ['../pmalloc_8cpp.xhtml', 1, '']]],\n ['pmalloc_2eh_64', ['pmalloc.h', ['../pmalloc_8h.xhtml', 1, '']]],\n ['pmalloc_5fhip_2ecpp_65', ['pmalloc_hip.cpp', ['../pmalloc__hip_8cpp.xhtml', 1, '']]],\n ['pmalloc_5fsycl_2ecpp_66', ['pmalloc_sycl.cpp', ['../pmalloc__sycl_8cpp.xhtml', 1, '']]],\n- ['pme_2ecpp_67', ['pme.cpp', ['../pme_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2pme_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pme_2ecpp_67', ['pme.cpp', ['../tests_2pme_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../pme_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pme_2eh_68', ['pme.h', ['../pme_8h.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_2eh_69', ['pme_coordinate_receiver_gpu.h', ['../pme__coordinate__receiver__gpu_8h.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_5fimpl_2ecpp_70', ['pme_coordinate_receiver_gpu_impl.cpp', ['../pme__coordinate__receiver__gpu__impl_8cpp.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_5fimpl_2eh_71', ['pme_coordinate_receiver_gpu_impl.h', ['../pme__coordinate__receiver__gpu__impl_8h.xhtml', 1, '']]],\n ['pme_5fcoordinate_5freceiver_5fgpu_5fimpl_5fgpu_2ecpp_72', ['pme_coordinate_receiver_gpu_impl_gpu.cpp', ['../pme__coordinate__receiver__gpu__impl__gpu_8cpp.xhtml', 1, '']]],\n ['pme_5fforce_5fsender_5fgpu_2eh_73', ['pme_force_sender_gpu.h', ['../pme__force__sender__gpu_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_f.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_f.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -4,20 +4,20 @@\n ]],\n ['qmmm_2eh_1', ['qmmm.h', ['../qmmm_8h.xhtml', 1, '']]],\n ['qmmmforceprovider_2ecpp_2', ['qmmmforceprovider.cpp', ['../qmmmforceprovider_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../tests_2qmmmforceprovider_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['qmmmforceprovider_2eh_3', ['qmmmforceprovider.h', ['../qmmmforceprovider_8h.xhtml', 1, '']]],\n ['qmmmforceprovider_5fstub_2ecpp_4', ['qmmmforceprovider_stub.cpp', ['../qmmmforceprovider__stub_8cpp.xhtml', 1, '']]],\n- ['qmmminputgenerator_2ecpp_5', ['qmmminputgenerator.cpp', ['../qmmminputgenerator_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2qmmminputgenerator_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['qmmminputgenerator_2ecpp_5', ['qmmminputgenerator.cpp', ['../tests_2qmmminputgenerator_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../qmmminputgenerator_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['qmmminputgenerator_2eh_6', ['qmmminputgenerator.h', ['../qmmminputgenerator_8h.xhtml', 1, '']]],\n- ['qmmmoptions_2ecpp_7', ['qmmmoptions.cpp', ['../qmmmoptions_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2qmmmoptions_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['qmmmoptions_2ecpp_7', ['qmmmoptions.cpp', ['../tests_2qmmmoptions_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../qmmmoptions_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['qmmmoptions_2eh_8', ['qmmmoptions.h', ['../qmmmoptions_8h.xhtml', 1, '']]],\n ['qmmmtopologypreprocessor_2ecpp_9', ['qmmmtopologypreprocessor.cpp', ['../qmmmtopologypreprocessor_8cpp.xhtml', 1, '(Global Namespace)'],\n ['../tests_2qmmmtopologypreprocessor_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['qmmmtopologypreprocessor_2eh_10', ['qmmmtopologypreprocessor.h', ['../qmmmtopologypreprocessor_8h.xhtml', 1, '']]],\n ['qmmmtypes_2eh_11', ['qmmmtypes.h', ['../qmmmtypes_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/todo.xhtml", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/todo.xhtml", "unified_diff": "@@ -156,15 +156,15 @@\n
One of the major bottlenecks for selection performance is that all the evaluation is carried out for atoms. There are several cases when the evaluation could be done for residues or molecules instead, including keywords that select by residue and cases where residue centers are used as reference positions. Implementing this would require a mechanism for recognizing whether something can be evaluated by residue/molecule instead by atom, and converting selections by residue/molecule into selections by atom when necessary.
\n
File exactcontinuation.cpp
\n
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+
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
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@@ -477,15 +477,15 @@\n

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

\n

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

\n
\n
Struct gmx_hw_opt_t
\n
During mdrunner(), if the user has left any of these values at their defaults (which tends to mean \"choose automatically\"), then those values are over-written with the result of such automation. This creates problems for the subsequent code in knowing what was done, why, and reporting correctly to the user. Find a way to improve this.
\n
Struct gmx_multisim_t
\n
Change this to class
\n-
Member gmx_pme_init (const t_commrec *cr, const NumPmeDomains &numPmeDomains, const t_inputrec *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode, PmeGpu *pmeGpu, const DeviceContext *deviceContext, const DeviceStream *deviceStream, const PmeGpuProgram *pmeGpuProgram, const gmx::MDLogger &mdlog, std::shared_ptr< PmeGridsStorage > pmeGridsStoragePtr)
\n+
Member gmx_pme_init (const t_commrec *cr, const NumPmeDomains &numPmeDomains, const t_inputrec *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode, PmeGpu *pmeGpu, const DeviceContext *deviceContext, const DeviceStream *deviceStream, const PmeGpuProgram *pmeGpuProgram, const gmx::MDLogger &mdlog, std::shared_ptr< PmeGridsStorage > pmeGridsStoragePtr)
\n
We should evolve something like a GpuManager that holds DeviceInformation* and PmeGpuProgram* and perhaps other related things whose lifetime can/should exceed that of a task (or perhaps task manager). See Issue #2522.
\n
Member GMX_UNUSED_VALUE (value)
\n
Deprecated - use gmx_unused
\n
File grompp.cpp
\n
Refactor SimulationRunner to split off SimulationPreparer, so that integration tests of grompp can stand apart from tests of mdrun.
\n
File haloexchange_mpi.cpp
\n
Add 3D case
\n@@ -565,15 +565,15 @@\n
Some renaming/refactoring, which does not impair the performance: – PmeGpuSettings -> PmeGpuTasks
\n
File pme_gpu_staging.h
\n
Some renaming/refactoring, which does not impair the performance: – bringing the function names up to guidelines – PmeGpuSettings -> PmeGpuTasks – refining GPU notation application (#2053) – renaming coefficients to charges (?)
\n
Member pme_gpu_task_enabled (const gmx_pme_t *pme)
\n
This is a rather static data that should be managed by the hardware assignment manager. For now, it is synonymous with the active PME codepath (in the absence of dynamic switching).
\n
File pme_gpu_types_host.h
\n
Some renaming/refactoring, which does not impair the performance: – bringing the function names up to guidelines – PmeGpuSettings -> PmeGpuTasks – refining GPU notation application (#2053) – renaming coefficients to charges (?)
\n-
Member pme_run_mode (const gmx_pme_t *pme)
\n+
Member pme_run_mode (const gmx_pme_t *pme)
\n
This is a rather static data that should be managed by the higher level task scheduler.
\n
Member PmeGpu::kernelParams
\n
Test whether this should be copied to the constant GPU memory once for each computation (or even less often with no box updates) instead of being an argument.
\n
Struct PmeGpuProgramImpl
\n
In future if we would need to react to either user input or auto-tuning to compile different kernels, then we might wish to revisit the number of kernels we pre-compile, and/or the management of their lifetime.
\n
Member PmeRunMode
\n
: make this enum class with gmx_pme_t C++ refactoring
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biassharing.h\n \n- \n- biasstate.cpp\n- \n- \n- biasstate.cpp\n- \n \n biasstate.h\n \n \n biaswriter.cpp\n \n \n@@ -76496,14 +76484,26 @@\n \n \n awh_setup.h\n \n \n bias_fep_lambda_state.cpp\n \n+ \n+ biassharing.cpp\n+ \n+ \n+ biassharing.cpp\n+ \n+ \n+ biasstate.cpp\n+ \n+ \n+ biasstate.cpp\n+ \n \n friction_metric.cpp\n \n \n colvarproxy_gromacs_version.h\n \n COLVARPROXY_VERSION\n@@ -76511,32 +76511,32 @@\n \n \n colvarproxygromacs.cpp\n \n \n colvarproxygromacs.h\n \n+ \n+ colvarsforceprovider.cpp\n+ \n+ \n+ colvarsforceprovider.cpp\n+ \n \n colvarsforceprovider.h\n \n \n colvarsMDModule.cpp\n \n \n colvarsMDModule.h\n \n \n colvarsMDModule_stub.cpp\n \n- \n- colvarsoptions.cpp\n- \n- \n- colvarsoptions.cpp\n- \n \n colvarsoptions.h\n \n \n colvarspreprocessor.cpp\n \n \n@@ -76550,19 +76550,19 @@\n \n \n colvarssimulationsparameters.h\n \n \n colvars.cpp\n \n- \n- colvarsforceprovider.cpp\n+ \n+ colvarsoptions.cpp\n \n- \n- colvarsforceprovider.cpp\n+ \n+ colvarsoptions.cpp\n \n \n densityfitting.cpp\n \n \n densityfitting.cpp\n \n@@ -76574,29 +76574,17 @@\n \n \n densityfittingamplitudelookup.cpp\n \n \n densityfittingamplitudelookup.h\n \n- \n- densityfittingforceprovider.cpp\n- \n- \n- densityfittingforceprovider.cpp\n- \n \n densityfittingforceprovider.h\n \n- \n- densityfittingoptions.cpp\n- \n- \n- densityfittingoptions.cpp\n- \n \n densityfittingoptions.h\n \n \n densityfittingoutputprovider.cpp\n \n \n@@ -76604,14 +76592,26 @@\n \n \n densityfittingparameters.cpp\n \n \n densityfittingparameters.h\n \n+ \n+ densityfittingforceprovider.cpp\n+ \n+ \n+ densityfittingforceprovider.cpp\n+ \n+ \n+ densityfittingoptions.cpp\n+ \n+ \n+ densityfittingoptions.cpp\n+ \n \n electricfield.cpp\n \n \n electricfield.cpp\n \n \n@@ -76622,47 +76622,47 @@\n \n \n nnpot.cpp\n \n \n nnpot.h\n \n- \n- nnpotforceprovider.cpp\n- \n- \n- nnpotforceprovider.cpp\n- \n \n nnpotforceprovider.h\n \n \n nnpotforceprovider_stub.cpp\n \n \n nnpotmodel.h\n \n- \n- nnpotoptions.cpp\n- \n- \n- nnpotoptions.cpp\n- \n \n nnpotoptions.h\n \n \n nnpottopologypreprocessor.cpp\n \n \n nnpottopologypreprocessor.cpp\n \n \n nnpottopologypreprocessor.h\n \n+ \n+ nnpotforceprovider.cpp\n+ \n+ \n+ nnpotforceprovider.cpp\n+ \n+ \n+ nnpotoptions.cpp\n+ \n+ \n+ nnpotoptions.cpp\n+ \n \n torchmodel.cpp\n \n \n torchmodel.h\n \n \n@@ -76763,20 +76763,14 @@\n \n \n qmmmforceprovider.h\n \n \n qmmmforceprovider_stub.cpp\n \n- \n- qmmminputgenerator.cpp\n- \n- \n- qmmminputgenerator.cpp\n- \n \n qmmminputgenerator.h\n \n \n qmmmoptions.cpp\n \n \n@@ -76793,26 +76787,26 @@\n \n \n qmmmtopologypreprocessor.h\n \n \n qmmmtypes.h\n \n+ \n+ qmmminputgenerator.cpp\n+ \n+ \n+ qmmminputgenerator.cpp\n+ \n \n cmdlinehelpcontext.cpp\n \n \n cmdlinehelpcontext.h\n \n- \n- cmdlinehelpmodule.cpp\n- \n- \n- cmdlinehelpmodule.cpp\n- \n \n cmdlinehelpmodule.h\n \n \n cmdlinehelpwriter.cpp\n \n \n@@ -76835,46 +76829,34 @@\n \n \n cmdlinemodule.cpp\n \n \n cmdlinemodule.h\n \n- \n- cmdlinemodulemanager.cpp\n- \n- \n- cmdlinemodulemanager.cpp\n- \n \n cmdlinemodulemanager.h\n \n \n cmdlinemodulemanager_impl.h\n \n \n cmdlineoptionsmodule.cpp\n \n \n cmdlineoptionsmodule.h\n \n- \n- cmdlineparser.h\n+ \n+ cmdlineparser.cpp\n \n- \n- cmdlineprogramcontext.cpp\n+ \n+ cmdlineparser.cpp\n \n- \n- cmdlineprogramcontext.cpp\n- \n- EXECUTABLE_EXTENSION\n- \n- \n- TEST_SYMLINKS\n- \n+ \n+ cmdlineparser.h\n \n \n cmdlineprogramcontext.h\n \n \n filenm.cpp\n \n@@ -77135,25 +77117,43 @@\n \n \n shellcompletions.cpp\n \n \n shellcompletions.h\n \n+ \n+ cmdlinehelpmodule.cpp\n+ \n+ \n+ cmdlinehelpmodule.cpp\n+ \n+ \n+ cmdlinemodulemanager.cpp\n+ \n+ \n+ cmdlinemodulemanager.cpp\n+ \n \n cmdlinemodulemanagertest.cpp\n \n \n cmdlinemodulemanagertest.h\n \n- \n- cmdlineparser.cpp\n+ \n+ cmdlineprogramcontext.cpp\n \n- \n- cmdlineparser.cpp\n+ \n+ cmdlineprogramcontext.cpp\n+ \n+ EXECUTABLE_EXTENSION\n+ \n+ \n+ TEST_SYMLINKS\n+ \n \n \n viewit.cpp\n \n canViewFileType\n \n \n@@ -77288,38 +77288,38 @@\n \n \n setvelocities.cpp\n \n \n setvelocities.h\n \n- \n- requirements.cpp\n- \n- \n- requirements.cpp\n- \n- \n- requirements.h\n- \n- \n- requirements.h\n- \n \n builder.cpp\n \n \n coordinate_test.h\n \n \n frameconverter.h\n \n \n outputadapters.cpp\n \n+ \n+ requirements.cpp\n+ \n+ \n+ requirements.cpp\n+ \n+ \n+ requirements.h\n+ \n+ \n+ requirements.h\n+ \n \n setbothtime.cpp\n \n \n testmodule.cpp\n \n \n@@ -79097,14 +79097,50 @@\n \n check_screw_box\n \n \n dd_resize_atominfo_and_state\n \n \n+ \n+ utility.h\n+ \n+ isDlbOn\n+ \n+ \n+ isDlbDisabled\n+ \n+ \n+ dim2char\n+ \n+ \n+ make_tric_corr_matrix\n+ \n+ \n+ check_screw_box\n+ \n+ \n+ ddGetAtomInfo\n+ \n+ \n+ dd_load_count\n+ \n+ \n+ dd_resize_atominfo_and_state\n+ \n+ \n+ atomToAtomIntoDomainToDomainCutoff\n+ \n+ \n+ domainToDomainIntoAtomToDomainCutoff\n+ \n+ \n+ \n+ utility.h\n+ \n \n analysismodule.h\n \n \n analysismodule.h\n \n \n@@ -79373,101 +79409,14 @@\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 +80996,101 @@\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 +81125,14 @@\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 +81566,41 @@\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@@ -82763,122 +82799,14 @@\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@@ -83198,29 +83126,17 @@\n \n gmx_md5_append\n \n \n gmx_md5_finish\n \n \n- \n- mrcdensitymap.cpp\n- \n- \n- mrcdensitymap.cpp\n- \n \n mrcdensitymap.h\n \n- \n- mrcdensitymapheader.cpp\n- \n- \n- mrcdensitymapheader.cpp\n- \n \n mrcdensitymapheader.h\n \n \n mrcserializer.cpp\n \n \n@@ -83390,89 +83306,14 @@\n \n gmx_conect_generate\n \n \n gmx_fprintf_pdb_atomline\n \n \n- \n- readinp.cpp\n- \n- read_inpfile\n- \n- \n- flatKeyValueTreeFromInpFile\n- \n- \n- sort_inp\n- \n- \n- write_inpfile\n- \n- \n- replace_inp_entry\n- \n- \n- search_einp\n- \n- \n- mark_einp_set\n- \n- \n- get_einp\n- \n- \n- get_eint\n- \n- \n- get_eint\n- \n- \n- get_eint64\n- \n- \n- get_eint64\n- \n- \n- get_ereal\n- \n- \n- get_ereal\n- \n- \n- get_estr\n- \n- \n- get_estr\n- \n- \n- get_eeenum\n- \n- \n- get_eeenum\n- \n- \n- get_eenum\n- \n- \n- printStringNewline\n- \n- \n- printStringNoNewline\n- \n- \n- setStringEntry\n- \n- \n- setStringEntry\n- \n- \n- \n- readinp.cpp\n- \n \n readinp.h\n \n WriteMdpHeader\n \n \n no\n@@ -83555,16 +83396,208 @@\n \n \n fileioxdrserializer.cpp\n \n \n filemd5.cpp\n \n- \n- xvgio.cpp\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+ mrcdensitymap.cpp\n+ \n+ \n+ mrcdensitymap.cpp\n+ \n+ \n+ mrcdensitymapheader.cpp\n+ \n+ \n+ mrcdensitymapheader.cpp\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 timecontrol.cpp\n \n \n timecontrol.cpp\n \n@@ -83579,14 +83612,17 @@\n \n setTimeValue\n \n \n unsetTimeValue\n \n \n+ \n+ xvgio.cpp\n+ \n \n timecontrol.h\n \n TimeControl\n \n \n Begin\n@@ -85991,80 +86027,14 @@\n \n dump_axes\n \n \n gmx_bundle\n \n \n- \n- gmx_chi.cpp\n- \n- INDEX\n- \n- \n- NKKKPHI\n- \n- \n- NKKKPSI\n- \n- \n- NKKKCHI\n- \n- \n- NJC\n- \n- \n- NLEG\n- \n- \n- NFILE\n- \n- \n- bAllowed\n- \n- \n- make_chi_ind\n- \n- \n- do_dihcorr\n- \n- \n- copy_dih_data\n- \n- \n- dump_em_all\n- \n- \n- reset_one\n- \n- \n- reset_em_all\n- \n- \n- histogramming\n- \n- \n- rama_file\n- \n- \n- do_rama\n- \n- \n- print_transitions\n- \n- \n- order_params\n- \n- \n- gmx_chi\n- \n- \n- \n- gmx_chi.cpp\n- \n \n gmx_cluster.cpp\n \n NFILE\n \n \n lo_ffprintf\n@@ -88655,14 +88625,80 @@\n \n compute_scattering_factor_table\n \n \n \n entropy.cpp\n \n+ \n+ gmx_chi.cpp\n+ \n+ INDEX\n+ \n+ \n+ NKKKPHI\n+ \n+ \n+ NKKKPSI\n+ \n+ \n+ NKKKCHI\n+ \n+ \n+ NJC\n+ \n+ \n+ NLEG\n+ \n+ \n+ NFILE\n+ \n+ \n+ bAllowed\n+ \n+ \n+ make_chi_ind\n+ \n+ \n+ do_dihcorr\n+ \n+ \n+ copy_dih_data\n+ \n+ \n+ dump_em_all\n+ \n+ \n+ reset_one\n+ \n+ \n+ reset_em_all\n+ \n+ \n+ histogramming\n+ \n+ \n+ rama_file\n+ \n+ \n+ do_rama\n+ \n+ \n+ print_transitions\n+ \n+ \n+ order_params\n+ \n+ \n+ gmx_chi\n+ \n+ \n+ \n+ gmx_chi.cpp\n+ \n \n thermochemistry.cpp\n \n eigenvalueToFrequency\n \n \n calcZeroPointEnergy\n@@ -89726,32 +89762,14 @@\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@@ -89963,68 +89981,20 @@\n \n \n genhydro.h\n \n add_h\n \n \n- \n- genion.cpp\n- \n- NFILE\n- \n- \n- groupsCloserThanCutoffWithPbc\n- \n- \n- solventMoleculeIndices\n- \n- \n- insert_ion\n- \n- \n- aname\n- \n- \n- sort_ions\n- \n- \n- update_topol\n- \n- \n- invertIndexGroup\n- \n- \n- gmx_genion\n- \n- \n- \n- genion.cpp\n- \n \n genion.h\n \n gmx_genion\n \n \n- \n- genrestr.cpp\n- \n- npargs\n- \n- \n- NFILE\n- \n- \n- gmx_genrestr\n- \n- \n- \n- genrestr.cpp\n- \n \n genrestr.h\n \n gmx_genrestr\n \n \n \n@@ -90470,20 +90440,14 @@\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@@ -91211,17 +91175,89 @@\n \n filter_ter\n \n \n choose_ter\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+ genion.cpp\n+ \n+ NFILE\n+ \n+ \n+ groupsCloserThanCutoffWithPbc\n+ \n+ \n+ solventMoleculeIndices\n+ \n+ \n+ insert_ion\n+ \n+ \n+ aname\n+ \n+ \n+ sort_ions\n+ \n+ \n+ update_topol\n+ \n+ \n+ invertIndexGroup\n+ \n+ \n+ gmx_genion\n+ \n+ \n+ \n+ genion.cpp\n+ \n+ \n+ genrestr.cpp\n+ \n+ npargs\n+ \n+ \n+ NFILE\n+ \n+ \n+ gmx_genrestr\n+ \n+ \n+ \n+ genrestr.cpp\n+ \n \n grompp_directives.cpp\n \n+ \n+ massrepartitioning.cpp\n+ \n+ \n+ massrepartitioning.cpp\n+ \n \n tomorse.cpp\n \n read_dissociation_energies\n \n \n nequal\n@@ -91937,20 +91973,14 @@\n \n \n device_stream_hip.cpp\n \n issueClFlushInStream\n \n \n- \n- device_stream_manager.cpp\n- \n- \n- device_stream_manager.cpp\n- \n \n device_stream_manager.h\n \n \n device_stream_ocl.cpp\n \n issueClFlushInStream\n@@ -92624,14 +92654,20 @@\n \n \n device_availability.cpp\n \n \n device_buffer.cpp\n \n+ \n+ device_stream_manager.cpp\n+ \n+ \n+ device_stream_manager.cpp\n+ \n \n devicetransfers.cpp\n \n \n devicetransfers.h\n \n \n@@ -92804,14 +92840,20 @@\n \n GMX_IS_X86_32\n \n \n GMX_IS_X86_64\n \n \n+ \n+ cpuinfo.cpp\n+ \n+ \n+ cpuinfo.cpp\n+ \n \n cpuinfo.h\n \n \n detecthardware.cpp\n \n \n@@ -92885,14 +92927,38 @@\n \n c_deviceStateString\n \n \n c_canSerializeDeviceInformation\n \n \n+ \n+ device_management.cpp\n+ \n+ findDevices\n+ \n+ \n+ setActiveDevice\n+ \n+ \n+ releaseDevice\n+ \n+ \n+ getDeviceInformationString\n+ \n+ \n+ isDeviceDetectionFunctional\n+ \n+ \n+ doubleCheckGpuAwareMpiWillWork\n+ \n+ \n+ \n+ device_management.cpp\n+ \n \n device_management.h\n \n warnWhenDeviceNotTargeted\n \n \n canPerformDeviceDetection\n@@ -93350,44 +93416,14 @@\n \n \n simd_support.cpp\n \n \n simd_support.h\n \n- \n- cpuinfo.cpp\n- \n- \n- cpuinfo.cpp\n- \n- \n- device_management.cpp\n- \n- findDevices\n- \n- \n- setActiveDevice\n- \n- \n- releaseDevice\n- \n- \n- getDeviceInformationString\n- \n- \n- isDeviceDetectionFunctional\n- \n- \n- doubleCheckGpuAwareMpiWillWork\n- \n- \n- \n- device_management.cpp\n- \n \n mockhardwaretopology.cpp\n \n \n imd.cpp\n \n \n@@ -93800,41 +93836,14 @@\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@@ -93884,14 +93893,41 @@\n \n compute_factors_restrdihs\n \n \n compute_factors_cbtdihs\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 3dtransforms.cpp\n \n N\n \n \n gmx_mat4_copy\n@@ -93971,20 +94007,14 @@\n \n \n exponentialmovingaverage.cpp\n \n \n exponentialmovingaverage.cpp\n \n- \n- functions.cpp\n- \n- \n- functions.cpp\n- \n \n gausstransform.cpp\n \n \n gausstransform.cpp\n \n \n@@ -94142,26 +94172,14 @@\n \n pr_rvecs\n \n \n prRVecs\n \n \n- \n- invertmatrix.cpp\n- \n- \n- invertmatrix.cpp\n- \n- \n- neldermead.cpp\n- \n- \n- neldermead.cpp\n- \n \n nrjac.cpp\n \n do_rotate\n \n \n jacobi\n@@ -94172,35 +94190,53 @@\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 complex.cpp\n \n \n dofit.cpp\n \n+ \n+ functions.cpp\n+ \n+ \n+ functions.cpp\n+ \n+ \n+ invertmatrix.cpp\n+ \n+ \n+ invertmatrix.cpp\n+ \n \n multidimarray.cpp\n \n+ \n+ neldermead.cpp\n+ \n+ \n+ neldermead.cpp\n+ \n+ \n+ optimization.cpp\n+ \n+ \n+ optimization.cpp\n+ \n \n paddedvector.cpp\n \n \n testarrayrefs.h\n \n \n@@ -94949,68 +94985,17 @@\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.cpp\n- \n- conrmsd_nm\n- \n- \n- boxs_nm\n- \n- \n- tricl_boxs_nm\n- \n- \n- vol_nm\n- \n- \n- dens_nm\n- \n- \n- pvEnergyFieldName\n- \n- \n- enthalpyEnergyFieldName\n- \n- \n- virialEnergyFieldNames\n- \n- \n- boxvel_nm\n- \n- \n- enumValueToString\n- \n- \n- haveFepLambdaMoves\n- \n- \n- print_lambda_vector\n- \n- \n- open_dhdl\n- \n- \n- \n- energyoutput.cpp\n- \n \n energyoutput.h\n \n \n \n \n dhbtDH\n@@ -96092,20 +96077,14 @@\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@@ -96203,14 +96182,65 @@\n \n GPU_CONSTRAINTS_SUPPORTED\n \n \n \n constrtestrunners_gpu.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+ \n+ \n+ tricl_boxs_nm\n+ \n+ \n+ vol_nm\n+ \n+ \n+ dens_nm\n+ \n+ \n+ pvEnergyFieldName\n+ \n+ \n+ enthalpyEnergyFieldName\n+ \n+ \n+ virialEnergyFieldNames\n+ \n+ \n+ boxvel_nm\n+ \n+ \n+ enumValueToString\n+ \n+ \n+ haveFepLambdaMoves\n+ \n+ \n+ print_lambda_vector\n+ \n+ \n+ open_dhdl\n+ \n+ \n+ \n+ energyoutput.cpp\n+ \n \n langevin.cpp\n \n \n langevintestdata.cpp\n \n \n@@ -96263,14 +96293,26 @@\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 watersystem.h\n \n \n tgroup.cpp\n \n sum_ekin\n@@ -96482,20 +96524,14 @@\n \n integrateVVFirstStep\n \n \n integrateVVSecondStep\n \n \n- \n- updategroups.cpp\n- \n- \n- updategroups.cpp\n- \n \n updategroups.h\n \n \n updategroupscog.cpp\n \n \n@@ -96923,20 +96959,14 @@\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@@ -97058,20 +97088,14 @@\n \n rvec5\n \n \n t_disresdata\n \n \n- \n- forcebuffers.cpp\n- \n- \n- forcebuffers.cpp\n- \n \n forcebuffers.h\n \n \n forceoutput.h\n \n \n@@ -97517,20 +97541,14 @@\n \n \n observableshistory.cpp\n \n \n observableshistory.h\n \n- \n- observablesreducer.cpp\n- \n- \n- observablesreducer.cpp\n- \n \n observablesreducer.h\n \n \n pull_params.h\n \n \n@@ -97712,17 +97730,35 @@\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+ forcebuffers.cpp\n+ \n+ \n+ observablesreducer.cpp\n+ \n+ \n+ observablesreducer.cpp\n+ \n \n threaded_force_buffer.cpp\n \n \n threaded_force_buffer.h\n \n \n@@ -99104,20 +99140,14 @@\n \n \n simd_coulomb_functions.h\n \n \n simd_diagonal_masker.h\n \n- \n- simd_energy_accumulator.cpp\n- \n- \n- simd_energy_accumulator.cpp\n- \n \n simd_energy_accumulator.h\n \n \n simd_kernel.h\n \n \n@@ -99203,14 +99233,20 @@\n \n \n kernel_test.cpp\n \n \n kernelsetup.cpp\n \n+ \n+ simd_energy_accumulator.cpp\n+ \n+ \n+ simd_energy_accumulator.cpp\n+ \n \n spc81_coords.h\n \n spc81Box\n \n \n spc81Coordinates\n@@ -99242,32 +99278,32 @@\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+ helpwritercontext.cpp\n+ \n+ \n+ helpwritercontext.cpp\n+ \n \n mock_helptopic.cpp\n \n \n mock_helptopic.h\n \n \n@@ -99320,20 +99356,14 @@\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@@ -99353,14 +99383,20 @@\n \n \n abstractoptionstorage.cpp\n \n \n option.cpp\n \n+ \n+ optionsassigner.cpp\n+ \n+ \n+ optionsassigner.cpp\n+ \n \n repeatingsection.cpp\n \n \n timeunitmanager.cpp\n \n \n@@ -99383,20 +99419,14 @@\n \n \n boxutilities.cpp\n \n do_box_rel\n \n \n- \n- com.cpp\n- \n- \n- com.cpp\n- \n \n boxutilities.h\n \n do_box_rel\n \n \n \n@@ -99818,14 +99848,20 @@\n \n gmx_rmpbc_trxfr\n \n \n rm_gropbc\n \n \n+ \n+ com.cpp\n+ \n+ \n+ com.cpp\n+ \n \n pull.h\n \n c_pullGroupPbcMargin\n \n \n c_pullGroupSmallGroupThreshold\n@@ -101339,35 +101375,23 @@\n \n _gmx_sel_lexer_add_token\n \n \n \n selection.cpp\n \n- \n- selectioncollection.cpp\n- \n- \n- selectioncollection.cpp\n- \n \n selectioncollection_impl.h\n \n \n selectionfileoption.h\n \n \n selectionfileoptionstorage.h\n \n- \n- selectionoption.cpp\n- \n- \n- selectionoption.cpp\n- \n \n selectionoptionbehavior.cpp\n \n \n selectionoptionmanager.cpp\n \n \n@@ -102461,14 +102485,26 @@\n \n \n symrec.cpp\n \n \n symrec.h\n \n+ \n+ selectioncollection.cpp\n+ \n+ \n+ selectioncollection.cpp\n+ \n+ \n+ selectionoption.cpp\n+ \n+ \n+ selectionoption.cpp\n+ \n \n toputils.cpp\n \n \n toputils.h\n \n \n@@ -102629,14 +102665,50 @@\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 +102749,14 @@\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@@ -104207,32 +104243,32 @@\n \n \n pme_error.h\n \n gmx_pme_error\n \n \n+ \n+ report_methods.cpp\n+ \n+ \n+ report_methods.cpp\n+ \n \n report_methods.h\n \n \n convert-tpr-fixture.h\n \n \n convert-tpr-with-leaks.cpp\n \n \n convert-tpr.cpp\n \n- \n- report_methods.cpp\n- \n- \n- report_methods.cpp\n- \n \n trjcat.cpp\n \n TIME_EXPLICIT\n \n \n TIME_CONTINUE\n@@ -104528,104 +104564,14 @@\n \n printWarning\n \n \n printvdwWarning\n \n \n- \n- atoms.cpp\n- \n- enumValueToString\n- \n- \n- init_atom\n- \n- \n- done_atom\n- \n- \n- done_and_delete_atoms\n- \n- \n- add_t_atoms\n- \n- \n- init_t_atoms\n- \n- \n- gmx_pdbinfo_init_default\n- \n- \n- copy_t_atoms\n- \n- \n- t_atoms_set_resinfo\n- \n- \n- pr_atom\n- \n- \n- pr_strings2\n- \n- \n- pr_resinfo\n- \n- \n- pr_atoms\n- \n- \n- compareAtom\n- \n- \n- compareResinfo\n- \n- \n- comparePdbinfo\n- \n- \n- compareAtoms\n- \n- \n- atomsSetMassesBasedOnNames\n- \n- \n- \n- atoms.cpp\n- \n- SimulationParticleTestParameters\n- \n- \n- testParticleMassOneState\n- \n- \n- testParticleMassTwoState\n- \n- \n- testParticleChargeOneState\n- \n- \n- testParticleChargeTwoState\n- \n- \n- testParticleTypeValueOneState\n- \n- \n- testParticleTypeValueTwoState\n- \n- \n- checkParticleValue\n- \n- \n- checkParticleMiscInfo\n- \n- \n- checkParticle\n- \n- \n \n atomsbuilder.cpp\n \n \n block.cpp\n \n init_block\n@@ -105164,14 +105110,104 @@\n \n pr_symtab\n \n \n \n symtab.cpp\n \n+ \n+ atoms.cpp\n+ \n+ enumValueToString\n+ \n+ \n+ init_atom\n+ \n+ \n+ done_atom\n+ \n+ \n+ done_and_delete_atoms\n+ \n+ \n+ add_t_atoms\n+ \n+ \n+ init_t_atoms\n+ \n+ \n+ gmx_pdbinfo_init_default\n+ \n+ \n+ copy_t_atoms\n+ \n+ \n+ t_atoms_set_resinfo\n+ \n+ \n+ pr_atom\n+ \n+ \n+ pr_strings2\n+ \n+ \n+ pr_resinfo\n+ \n+ \n+ pr_atoms\n+ \n+ \n+ compareAtom\n+ \n+ \n+ compareResinfo\n+ \n+ \n+ comparePdbinfo\n+ \n+ \n+ compareAtoms\n+ \n+ \n+ atomsSetMassesBasedOnNames\n+ \n+ \n+ \n+ atoms.cpp\n+ \n+ SimulationParticleTestParameters\n+ \n+ \n+ testParticleMassOneState\n+ \n+ \n+ testParticleMassTwoState\n+ \n+ \n+ testParticleChargeOneState\n+ \n+ \n+ testParticleChargeTwoState\n+ \n+ \n+ testParticleTypeValueOneState\n+ \n+ \n+ testParticleTypeValueTwoState\n+ \n+ \n+ checkParticleValue\n+ \n+ \n+ checkParticleMiscInfo\n+ \n+ \n+ checkParticle\n+ \n+ \n \n mtop.cpp\n \n \n topology.cpp\n \n shortName\n@@ -105317,170 +105353,197 @@\n \n \n modules.cpp\n \n \n modules.h\n \n+ \n+ angle.h\n+ \n+ \n+ convert_trj.h\n+ \n+ \n+ distance.h\n+ \n+ \n+ dssp.h\n+ \n+ \n+ extract_cluster.h\n+ \n+ \n+ freevolume.h\n+ \n+ \n+ gyrate.h\n+ \n+ \n+ hbond.h\n+ \n+ \n+ isotope.cpp\n+ \n+ \n+ isotope.h\n+ \n+ \n+ msd.h\n+ \n+ \n+ pairdist.h\n+ \n+ \n+ rdf.h\n+ \n+ \n+ sasa.h\n+ \n+ \n+ scattering-debye-sans.cpp\n+ \n+ \n+ scattering-debye-sans.h\n+ \n+ \n+ scattering-debye-saxs.cpp\n+ \n+ \n+ scattering-debye-saxs.h\n+ \n+ \n+ scattering-debye.cpp\n+ \n+ \n+ scattering-debye.h\n+ \n+ \n+ scattering.h\n+ \n+ \n+ scatteringfactors.cpp\n+ \n+ \n+ scatteringfactors.h\n+ \n+ \n+ select.h\n+ \n+ \n+ surfacearea.h\n+ \n+ FLAG_DOTS\n+ \n+ \n+ FLAG_VOLUME\n+ \n+ \n+ FLAG_ATOM_AREA\n+ \n+ \n+ \n+ trajectory.h\n+ \n+ \n+ unionfind.h\n+ \n+ \n+ runnercommon.cpp\n+ \n+ \n+ runnercommon.h\n+ \n \n angle.cpp\n \n \n angle.cpp\n \n- \n- angle.h\n+ \n+ clustsize.cpp\n \n \n convert_trj.cpp\n \n \n convert_trj.cpp\n \n- \n- convert_trj.h\n- \n \n distance.cpp\n \n \n distance.cpp\n \n- \n- distance.h\n- \n \n dssp.cpp\n \n \n dssp.cpp\n \n- \n- dssp.h\n- \n \n extract_cluster.cpp\n \n \n extract_cluster.cpp\n \n- \n- extract_cluster.h\n- \n \n freevolume.cpp\n \n \n freevolume.cpp\n \n- \n- freevolume.h\n- \n \n gyrate.cpp\n \n \n gyrate.cpp\n \n- \n- gyrate.h\n- \n \n hbond.cpp\n \n \n hbond.cpp\n \n- \n- hbond.h\n- \n- \n- isotope.cpp\n- \n- \n- isotope.h\n- \n \n msd.cpp\n \n \n msd.cpp\n \n- \n- msd.h\n- \n \n pairdist.cpp\n \n \n pairdist.cpp\n \n- \n- pairdist.h\n- \n \n rdf.cpp\n \n \n rdf.cpp\n \n- \n- rdf.h\n- \n \n sasa.cpp\n \n \n sasa.cpp\n \n- \n- sasa.h\n- \n- \n- scattering-debye-sans.cpp\n- \n- \n- scattering-debye-sans.h\n- \n- \n- scattering-debye-saxs.cpp\n- \n- \n- scattering-debye-saxs.h\n- \n- \n- scattering-debye.cpp\n- \n- \n- scattering-debye.h\n- \n \n scattering.cpp\n \n \n scattering.cpp\n \n- \n- scattering.h\n- \n- \n- scatteringfactors.cpp\n- \n- \n- scatteringfactors.h\n- \n \n select.cpp\n \n \n select.cpp\n \n- \n- select.h\n- \n \n surfacearea.cpp\n \n UNSP_ICO_DOD\n \n \n UNSP_ICO_ARC\n@@ -105518,103 +105581,34 @@\n \n nsc_dclm_pbc\n \n \n \n surfacearea.cpp\n \n- \n- surfacearea.h\n- \n- FLAG_DOTS\n- \n- \n- FLAG_VOLUME\n- \n- \n- FLAG_ATOM_AREA\n- \n- \n- \n- trajectory.cpp\n- \n- \n- trajectory.cpp\n- \n- \n- trajectory.h\n- \n- \n- unionfind.h\n- \n- \n- runnercommon.cpp\n- \n- \n- runnercommon.h\n- \n- \n- clustsize.cpp\n- \n \n test_selection.cpp\n \n main\n \n \n- \n- unionfind.cpp\n- \n \n topologyinformation.cpp\n \n \n topologyinformation.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+ trajectory.cpp\n \n- \n- alignedallocator.cpp\n+ \n+ trajectory.cpp\n \n- \n- alignedallocator.cpp\n+ \n+ unionfind.cpp\n \n \n any.cpp\n \n \n basenetwork.cpp\n \n@@ -106037,74 +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@@ -106541,20 +106475,14 @@\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@@ -106574,20 +106502,14 @@\n \n \n keyvaluetreetransform.cpp\n \n \n keyvaluetreetransform.cpp\n \n- \n- logger.cpp\n- \n- \n- logger.cpp\n- \n \n loggerbuilder.cpp\n \n \n message_string_collector.cpp\n \n \n@@ -106727,20 +106649,86 @@\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+ bitmask.h\n+ \n+ BITMASK_SIZE\n+ \n+ \n+ gmx_bitmask_t\n+ \n+ \n+ bitmask_clear\n+ \n+ \n+ bitmask_set_bit\n+ \n+ \n+ bitmask_init_bit\n+ \n+ \n+ bitmask_init_low_bits\n+ \n+ \n+ bitmask_is_set\n+ \n+ \n+ bitmask_is_disjoint\n+ \n+ \n+ bitmask_is_equal\n+ \n+ \n+ bitmask_is_zero\n+ \n+ \n+ bitmask_union\n+ \n+ \n+ to_hex_string\n+ \n+ \n+ to_hex_string\n+ \n+ \n+ to_hex_string\n+ \n+ \n+ \n+ bitmask.h\n+ \n+ BITMASK_CLASSNAME_\n+ \n+ \n+ BITMASK_CLASSNAME\n+ \n+ \n+ BITMASK_TEST_P_\n+ \n+ \n+ BITMASK_TEST_P\n+ \n+ \n \n bitmask128.cpp\n \n BITMASK_SIZE\n \n \n \n@@ -106760,17 +106748,29 @@\n \n \n enumerationhelpers.cpp\n \n \n fixedcapacityvector.cpp\n \n+ \n+ inmemoryserializer.cpp\n+ \n+ \n+ inmemoryserializer.cpp\n+ \n \n listoflists.cpp\n \n+ \n+ logger.cpp\n+ \n+ \n+ logger.cpp\n+ \n \n physicalnodecommunicator_mpi.cpp\n \n \n range.cpp\n \n \n@@ -108476,20 +108476,14 @@\n \n \n mpi_printer.cpp\n \n \n mpi_printer.h\n \n- \n- mpitest.cpp\n- \n- \n- mpitest.cpp\n- \n \n refdata.cpp\n \n \n refdata_checkers.h\n \n \n@@ -108530,14 +108524,20 @@\n \n \n testmatchers.cpp\n \n \n testoptions.cpp\n \n+ \n+ mpitest.cpp\n+ \n+ \n+ mpitest.cpp\n+ \n \n naming.cpp\n \n \n refdata_tests.cpp\n \n \n"}]}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/xml/todo.xml.gz", "source2": "./usr/share/doc/gromacs/html/doxygen/xml/todo.xml.gz", "unified_diff": null, "details": [{"source1": "todo.xml", "source2": "todo.xml", "unified_diff": null, "details": [{"source1": "todo.xml", "source2": "todo.xml", "unified_diff": "@@ -452,15 +452,15 @@\n \n Extend the coverage to the appending case.\n \n \n \n \n Member\n- findDevices\n+ findDevices\n ()\n \n \n \n \n \n : Check if errors do propagate in OpenCL as they do in CUDA and whether there is a mechanism to \"clear\" them.\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": "@@ -17659,15 +17659,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David\n van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten\n Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen. Nijenborgh 4, 9747 AG Groningen,\n The Netherlands.\n-\u00a9 2001 \u2013 2026:\n+\u00a9 2001 \u2013 2025:\n The GROMACS development teams at the Royal Institute of Technology and Uppsala University,\n Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time of the contributors \u2013 our first\n priority is to improve the software. It is worked on continuously, which in some cases might mean the information\n is not entirely correct.\n Comments on form and content are welcome, please send them to the user discussion forum or the developer\n discussion forum (see our webpage or this section on how to contribute (page 596)), or open an issue on our issue\n"}]}, {"source1": "./usr/share/doc/gromacs/html/reference-manual/preface.html", "source2": "./usr/share/doc/gromacs/html/reference-manual/preface.html", "has_internal_linenos": true, "unified_diff": "@@ -4466,15 +4466,15 @@\n 00011710: 7273 6974 7920 6f66 2047 726f 6e69 6e67 rsity of Groning\n 00011720: 656e 2e0a 4e69 6a65 6e62 6f72 6768 2034 en..Nijenborgh 4\n 00011730: 2c20 3937 3437 2041 4720 4772 6f6e 696e , 9747 AG Gronin\n 00011740: 6765 6e2c 2054 6865 204e 6574 6865 726c gen, The Netherl\n 00011750: 616e 6473 2e3c 2f70 3e0a 3c2f 6469 763e ands.

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The \n 000117a0: 4752 4f4d 4143 5320 6465 7665 6c6f 706d GROMACS developm\n 000117b0: 656e 7420 7465 616d 7320 6174 2074 6865 ent teams at the\n 000117c0: 2052 6f79 616c 2049 6e73 7469 7475 7465 Royal Institute\n 000117d0: 206f 6620 5465 6368 6e6f 6c6f 6779 2061 of Technology a\n 000117e0: 6e64 0a55 7070 7361 6c61 2055 6e69 7665 nd.Uppsala Unive\n 000117f0: 7273 6974 792c 2053 7765 6465 6e2e 3c2f rsity, Sweden.