Dear Amber Users,
I have this vlimit exceeded error and have been searching for an explanation. From what I saw from the forum, one usually encounter this error during minimization steps. However for my simulation, I had run equilibration in NPT ensemble for 10 ns. The ETOT had been equilibrated.
4500.000 -12034.7595
5500.000 -12064.1457
6500.000 -12128.3399
7500.000 -12051.6080
8500.000 -12488.0090
9500.000 -12117.1526
10500.000 -12112.9081
When looking at the output file of NVE run, I see the ETOT, temperature and pressure are outrageous. It looked like E is not conserved!
This is the step before the run died. I know something is seriously wrong going on here but I don't know how to troubleshoot this. I tried changing the volume in the restart file to make the box larger (smaller) and hoping that would take care of the pressure but none of them work. Any suggestions would be greatly appreciated!!!
I'm using amber12.
NSTEP = 107800 TIME(PS) = 10607.800 TEMP(K) = 43292.26 PRESS =289914.1
Etot = 3756622.8850 EKtot = 2258288.0160 EPtot = 1498334.8689
BOND = 507133.3803 ANGLE = 638156.3356 DIHED = 14363.9687
1-4 NB = 267301.5787 1-4 EEL = -36038.2136 VDWAALS = 106586.2095
EELEC = 831.6097 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 58061.6077 VIRIAL = -1375373.6161 VOLUME = 228997.5688
Density = 0.9656
Ewald error estimate: 0.1357E+01
------------------------------------------------------------------------------
vlimit exceeded for step 107800; vmax = 40.6158
vlimit exceeded for step 107801; vmax = 4118.1109
vlimit exceeded for step 107802; vmax = 622.3162
vlimit exceeded for step 107803; vmax = 761.4807
vlimit exceeded for step 107804; vmax = 954.2599
vlimit exceeded for step 107805; vmax = 144.9830
vlimit exceeded for step 107806; vmax = 4763.3653
vlimit exceeded for step 107807; vmax = 99.2420
vlimit exceeded for step 107808; vmax = 387.7283
vlimit exceeded for step 107809; vmax = 647.7480
vlimit exceeded for step 107810; vmax = 133.4921
vlimit exceeded for step 107811; vmax = 319.6229
vlimit exceeded for step 107812; vmax = 55.0677
vlimit exceeded for step 107813; vmax = 30.0953
vlimit exceeded for step 107814; vmax = 444.9317
Best regards,
Quynh Vo
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Received on Sat May 03 2014 - 23:00:02 PDT
