The MDINFO file provides an estimate of the remaining time.
On Thu, 31 Mar 2016 16:41:20 +0200
Charlotte RIEUX <charlotte.rieux.cnrs-orleans.fr> wrote:
> Dear Sreemol,
>
> In my opinion, you cannot have this information from files produced
> by sander, in opposition to Gromacs.
> You can still estimate it if you know the required time to produce a
> certain number of steps using a constant CPU number and of course the
> number of steps you are about to produce.
> Also, you can find the current step during a production with sander
> using tail command like :
>
> tail -f [current_prod_file].out
>
> It will print and update the end of this file, giving you something
> like Bill already shown us.
>
> Regards
> Charlotte
>
> Le 31/03/2016 16:27, Sreemol G a écrit :
> > 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 - 08:30:04 PDT
