From: Alexei Rossokhin (alrossokhin_at_yahoo.com)
Date: Tue Jan 14 2020 - 08:36:53 CST
Dear NAMD experts,
can anybody expalin me why at the minimzation/anneling process I got such jumps step by step in my log file (for exmple, see below 34200, 45920, 43560, 33800, 43880). Thank you in advance.Alexey
PRESSURE: 34200 -131.805 -3.38526 -181.954 -114.61 -17.7996 60.7462 -131.747 0.842376 119.959
GPRESSURE: 34200 -77.9873 37.8937 -173.265 -145.494 6.57063 67.6804 -141.456 25.7605 147.873
ENERGY: 34200 4172.4443 15131.3118 23859.0366 488.5060 -496028.8436 35114.8672 1045.4922 0.0000 33364.0599 -382853.1256 112.7096 -416217.1855 -382641.2713 112.7096 -9.8818 25.4854 1375535.7696 -9.8818 25.4854
PRESSURE: 45920 -92.5175 -16.0369 -41.5325 -83.8353 -152.168 28.1227 -33.9996 28.2141 151.485
GPRESSURE: 45920 -91.4706 20.6981 -30.7003 -84.405 -91.3729 41.7199 -36.1052 11.5266 201.678
PRESSAVG: 45920 0.875517 3.18486 -120.187 -57.3614 -46.7854 -5.78555 -104.491 -3.40833 13.9777
GPRESSAVG: 45920 0.380058 -1.93937 -119.743 -54.8274 -50.7971 -5.32708 -103.372 -4.36064 18.9772
TIMING: 45920 CPU: 71613.8, 2.38445/step Wall: 71590.9, 2.3836/step, 0.185391 hours remaining, 747.523438 MB of memory in use.
ENERGY: 45920 4580.4501 16499.6773 24046.8464 529.9106 -491740.4083 33722.1165 1058.4929 0.0000 39177.6548 -372125.2597 132.3489 -411302.9145 -371873.7401 132.4044 -31.0671 6.2783 1367961.6321 -10.6441 -10.4799
PRESSURE: 43560 96.8541 -39.7641 -25.2649 5.00658 318.426 -63.9513 0.783388 -93.6069 -11.7887
GPRESSURE: 43560 157.321 -23.8416 -68.6609 30.0552 339.915 -16.382 17.7373 -129.45 8.88396
PRESSAVG: 43560 -47.9912 -34.4189 28.8564 -27.2364 84.094 -61.7098 30.6092 -50.0621 -28.549
GPRESSAVG: 43560 -43.7836 -29.9769 31.0341 -28.0596 82.7295 -58.5285 32.8886 -54.4655 -32.2422
TIMING: 43560 CPU: 71610.6, 1.92252/step Wall: 71590, 1.92194/step, 0.128129 hours remaining, 746.316406 MB of memory in use.
ENERGY: 43560 4541.2762 16094.5270 23995.0947 520.0559 -492124.8618 33756.3212 1090.0505 0.0000 38174.0456 -373953.4907 128.9586 -412127.5363 -373709.6920 128.9583 134.4972 168.7067 1368951.1044 2.5179 2.2346
PRESSURE: 33800 -79.6388 132.96 160.817 204.468 -85.1759 23.1872 140.642 38.0828 42.6884
GPRESSURE: 33800 -47.9999 126.61 186.276 204.676 -43.6118 14.7897 122.071 91.1083 78.5532
PRESSAVG: 33800 24.3857 141.494 33.4736 188.615 -43.053 64.7807 6.54744 121.856 13.4976
GPRESSAVG: 33800 24.3734 147.377 32.1721 186.81 -43.3077 67.3887 10.6156 119.282 14.0064
TIMING: 33800 CPU: 71621.1, 2.37152/step Wall: 71595.6, 2.37067/step, 0.263408 hours remaining, 731.367188 MB of memory in use.
ENERGY: 33800 4120.2594 15040.2501 23814.4334 493.7457 -496069.9001 34946.4178 1063.4852 0.0000 33246.9564 -383344.3523 112.3140 -416591.3087 -383135.0758 112.0731 -40.7088 -4.3528 1371890.3038 -1.7232 -1.6426
PRESSURE: 43880 131.555 -126.426 97.3805 -65.9241 81.7644 139.926 -4.57359 -68.5444 -43.4502
GPRESSURE: 43880 181.451 -122.94 102.786 -58.7188 109.383 115.383 10.557 -64.6083 -17.0218
PRESSAVG: 43880 3.52469 -101.27 36.8295 -13.2392 -11.7467 121.355 25.0006 -36.616 -18.0008
GPRESSAVG: 43880 5.11272 -101.453 33.2715 -12.502 -10.8696 124.847 25.92 -41.2756 -21.1324
TIMING: 43880 CPU: 71621.2, 1.92101/step Wall: 71598.1, 1.92032/step, 0.27738 hours remaining, 745.691406 MB of memory in use.
ENERGY: 43880 4504.5678 16140.9938 24031.9612 519.6740 -492895.7751 34264.549
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