[gmx-users] Moving part # of -noappend
jalemkul at vt.edu
Wed Sep 3 21:45:10 CEST 2014
On 9/3/14, 3:39 PM, Johnny Lu wrote:
> it gives #abc.part0001.xyz.1# and then #abc.part0001.xyz.2#. I moved all
> files that starts with #. Hope that works.
If a simulation is actively running, it does not need the files from any
previous parts. When starting a continuation run, you need the checkpoint file
from the previous run and nothing else if using -noappend, which appears to be
the case here. Anything that is #file# is a backup of a previous run and is
never used, but indicates the multiple runs tried to produce the same output
files. What that means depends on what you've been doing in the working
directory (i.e. previous failed attempts, etc).
> On Wed, Sep 3, 2014 at 1:48 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
>> When gromacs is working on abc.part0010.trr, is it ok to move every file
>> called abc.partDEFG.xyz where DEFG is less than 0010 to another place?
>> And, after that, will gromacs make a new file called abc.part0011.trr
>> instead of another abc.part0001.trr ? (will the part # reset to 0001 if I
>> move some files away?)
>> I want to keep track of the order of the parts, after I move them away.
>> Thanks again.
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
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