[gmx-users] Long trajectory split

[Dr. Vitaly Chaban]

are you sure that your binary is parallel?

how many frames do those trajectory files contain?

Dr. Vitaly V. Chaban


On Sun, Feb 23, 2014 at 5:32 PM, Marcelo Depólo <marcelodepolo at gmail.com> wrote:
> Maybe I should explain it better.
>
> I am using "*mpirun -np 24 mdrun -s prt.tpr -e prt.edr -o prt.trr*", pretty
> much a standard line. This job in a batch creates the outputs and, after
> some (random) time, a back up is done and new files are written, but the
> job itself do not finish.
>
>
> 2014-02-23 17:12 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
>
>>
>>
>> On 2/23/14, 11:00 AM, Marcelo Depólo wrote:
>>
>>> But it is not quite happening simultaneously, Justin.
>>>
>>> It is producing one after another and, consequently, backing up the files.
>>>
>>>
>> You'll have to provide the exact commands you're issuing.  Likely you're
>> leaving the output names to the default, which causes them to be backed up
>> rather than overwritten.
>>
>>
>> -Justin
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 601
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>>
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>> http://mackerell.umaryland.edu/~jalemkul
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>
>
>
> --
> Marcelo Depólo Polêto
> Uppsala Universitet - Sweden
> Science without Borders - CAPES
> Phone: +46 76 581 67 49
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