Hello there,
I've been using AMBER in our server for some time, and after the
server crash a few weeks back, my output files have been acting weird.
My computer administrator tells me nothing has been changed after the
server crash, and the output file becomes as follows:
NSTEP = 219965 TIME(PS) = 12939.930 TEMP(K) = 299
NSTEP = 220080 TIME(PS) = 12940.160 TEMP(K) = 299.63 PRESS = 79.6
Etot = -203606.8511 EKtot = 51214.7469 EPtot = -254821.5980
BOND = 1362.7033 ANGLE = 3547.3148 DIHED = 4862.2996
1-4 NB = 1683.6634 1-4 EEL = 21484.6416 VDWAALS = 32232.8437
EELEC = -319995.0644 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 23099.5614 VIRIAL = 21648.8530 VOLUME = 844163.5532
Or, sometimes I may see NSTEP = 219000 information at one line, and
then NSTEP = 218990, NSTEP = 218995, and NSTEP = 219000 again.
Does anyone have any idea what may cause this problem ?
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Received on Mon Oct 18 2010 - 02:30:03 PDT
