From: Hasan haska (hasanhaska_at_yahoo.com)
Date: Thu Apr 23 2015 - 11:29:43 CDT
Dear All,
I run 10000 step energy minimization for my simulation system. The last part of my namd out file can be seen in below. What are DX , DU and DUDX in “LINE MINIMIZER BRACKET” line ? And How can I understand that 10000 step energy minimization is enough or not to start equilibration ?
Thanks for the explanation.
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LINE MINIMIZER BRACKET: DX 0.000236595 0.000674418 DU -0.015094 0.0970886 DUDX -97.2742 2.11463 285.38 PRESSURE: 9999 -573.684 -11.0714 1.23184 -11.0714 -539.603 14.7132 1.23184 14.7132 -162.05GPRESSURE: 9999 -572.433 -10.8975 1.2972 -11.0482 -538.393 14.5997 1.27755 14.7093 -160.769ENERGY: 9999 5759.6569 2577.9163 457.8570 0.0000 -132654.3270 25903.7601 0.0000 0.0000 0.0000 -97955.1366 0.0000 -97955.1366 -97955.1366 0.0000 -425.1123 -423.8652 1361250.0000 -425.1123 -423.8652
LINE MINIMIZER BRACKET: DX 2.36595e-05 0.000674418 DU -0.000307767 0.0970886 DUDX -7.82503 2.11463 285.38 PRESSURE: 10000 -573.698 -11.0727 1.22639 -11.0727 -539.606 14.7258 1.22639 14.7258 -162.109GPRESSURE: 10000 -572.424 -10.8974 1.29553 -11.049 -538.377 14.6077 1.27498 14.7187 -160.804TIMING: 10000 CPU: 655.865, 0.0655963/step Wall: 655.865, 0.0655963/step, 0 hours remaining, 1873.847656 MB of memory in use.ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 10000 5759.7022 2577.9230 457.8567 0.0000 -132654.3854 25903.7665 0.0000 0.0000 0.0000 -97955.1369 0.0000 -97955.1369 -97955.1369 0.0000 -425.1379 -423.8685 1361250.0000 -425.1379 -423.8685
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000WRITING COORDINATES TO DCD FILE AT STEP 10000WRITING COORDINATES TO RESTART FILE AT STEP 10000FINISHED WRITING RESTART COORDINATESThe last position output (seq=10000) takes 0.004 seconds, 1873.848 MB of memory in useWRITING VELOCITIES TO RESTART FILE AT STEP 10000FINISHED WRITING RESTART VELOCITIESThe last velocity output (seq=10000) takes 0.003 seconds, 1873.848 MB of memory in useREINITIALIZING VELOCITIES AT STEP 10000 TO 309 KELVIN.
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