Hi,
If you are using a restart with irest=1 the initial time is set to the time
in the restart file. More important for your current run is NSTEP, the # of
steps.
-Dan
On Thursday, March 28, 2013, Albert wrote:
> 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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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Thu Mar 28 2013 - 06:30:02 PDT
