Or if you mean the wall clock time when the simulation ended, the very
end of mdout will have it if the job ended ok:
| Job began at 17:38:14.598 on 07/09/2015
| Setup done at 17:38:14.648 on 07/09/2015
| Run done at 17:45:12.982 on 07/09/2015
Bill
On 3/31/16 12:35 AM, Bill Ross wrote:
> If the end of your mdout file does not have the info, either your job is
> still running or it crashed. E.g. something like this:
>
>
> NSTEP = 99900 TIME(PS) = 99.900 TEMP(K) = 294.59 PRESS = 0.0
> Etot = 78.5037 EKtot = 560.2250 EPtot = -481.7212
> BOND = 226.8325 ANGLE = 320.0852 DIHED = 473.5326
> 1-4 NB = 170.0425 1-4 EEL = -363.2045 VDWAALS = -291.2953
> EELEC = -1017.7143 EHBOND = 0.0000 RESTRAINT = 0.0000
> ------------------------------------------------------------------------------
>
> | RE_POSITION Moving by 0.349107 0.073865 0.343467
>
> NSTEP = 100000 TIME(PS) = 100.000 TEMP(K) = 293.27 PRESS = 0.0
> Etot = 175.5232 EKtot = 557.7171 EPtot = -382.1939
> BOND = 203.7967 ANGLE = 338.2706 DIHED = 472.1763
> 1-4 NB = 165.3561 1-4 EEL = -372.1209 VDWAALS = -282.5376
> EELEC = -907.1351 EHBOND = 0.0000 RESTRAINT = 0.0000
> ------------------------------------------------------------------------------
>
>
> A V E R A G E S O V E R 100000 S T E P S
>
>
> NSTEP = 100000 TIME(PS) = 100.000 TEMP(K) = 299.30 PRESS = 0.0
> Etot = -51.7776 EKtot = 569.1930 EPtot = -620.9707
> BOND = 226.4098 ANGLE = 330.2340 DIHED = 469.2143
> 1-4 NB = 167.2158 1-4 EEL = -348.8599 VDWAALS = -304.3686
> EELEC = -1160.8161 EHBOND = 0.0000 RESTRAINT = 0.0000
> ------------------------------------------------------------------------------
>
>
> Bill
>
>
> On 3/30/16 11:58 PM, Sreemol G wrote:
>> Is there any command in amber to display the completion time of
>> simulation?? md.out file is showing only the start time. Where and how can
>> I find the end time??
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
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Received on Thu Mar 31 2016 - 01:00:05 PDT
