Hello:
I am running aMD jobs, and I found very strange output informations:
NSTEP = 369000 TIME(PS) = 21338.000 TEMP(K) = 310.55 PRESS
= 6.4
Etot = -80335.3506 EKtot = 23683.2341 EPtot =
-104018.5847
BOND = 1027.4436 ANGLE = 2655.5605 DIHED = 6349.5495
1-4 NB = 1121.1413 1-4 EEL = 12183.0176 VDWAALS = 10684.7634
EELEC = -138040.0606 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 10110.3911 VIRIAL = 10057.5881 VOLUME =
382341.5831
Density =
0.9951
Ewald error estimate: 0.1624E-04
------------------------------------------------------------------------------
| Current Timing Info
| -------------------
| Total steps : 20000000 | Completed : 369000 | Remaining : 19631000
|
| Average timings for last 4000 steps:
| Elapsed(s) = 74.12 Per Step(ms) = 18.53
| ns/day = 9.32 seconds/ns = 9265.45
|
| Average timings for all steps:
| Elapsed(s) = 6856.50 Per Step(ms) = 18.58
| ns/day = 9.30 seconds/ns = 9290.65
|
The job only running for two few hours, but the TIME(PS) = 21338.000.
How could this happen?
thank you very much
best
Albert
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Received on Thu Mar 28 2013 - 03:30:02 PDT
