We are getting wall clock time only after the simulation ends. At the time
of starting simulation, mdout file shows starting wall clock time. Like
that is there any way to find the simulation end time once after starting
the run??
For example in case of gromacs we have command to show the time of
completion of run. After starting the simulation it will show in the
terminal itself, when will it end.
On 31-Mar-2016 1:11 pm, "Bill Ross" <ross.cgl.ucsf.edu> wrote:
> 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??
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Received on Thu Mar 31 2016 - 07:30:05 PDT
