Look in the mdinfo file, specified on the command line with -inf mdinfo (default name is mdinfo). It has all the information you need including performance and estimated time to completion. E.g.
NSTEP = 2500 TIME(PS) = 16.000 TEMP(K) = 397.15 PRESS = 0.0
Etot = -44812.3424 EKtot = 19091.6914 EPtot = -63904.0338
BOND = 661.9931 ANGLE = 1669.6924 DIHED = 1114.4763
1-4 NB = 588.2159 1-4 EEL = 6589.6479 VDWAALS = 6504.5161
EELEC = -81032.5755 EHBOND = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
| Current Timing Info
| -------------------
| Total steps : 25000 | Completed : 2500 | Remaining : 22500
|
| Average timings for last 2500 steps:
| Elapsed(s) = 2.30 Per Step(ms) = 0.92
| ns/day = 374.87 seconds/ns = 230.48
|
| Average timings for all steps:
| Elapsed(s) = 2.30 Per Step(ms) = 0.92
| ns/day = 374.87 seconds/ns = 230.48
|
|
| Estimated time remaining: 20.7 seconds.
------------------------------------------------------------------------------
All the best
Ross
> On Mar 31, 2016, at 07:41, 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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>
> --
>
> Charlotte Rieux
> PhD student 2nd year
>
> B. Castaing's team : "DNA repair : structural and functional approaches"
> Centre de Biophysique Moléculaire
> Rue Charles Sadron
> 45701 Orléans Cedex 2
>
> Tel: +33 (0)2 38 25 55 68
> Web site : http://cbm.cnrs-orleans.fr/
>
>
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Received on Thu Mar 31 2016 - 08:00:04 PDT
