[gmx-users] Moving part # of -noappend

[Justin Lemkul]

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).

-Justin

>
> On Wed, Sep 3, 2014 at 1:48 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
>
>> Hi.
>>
>> 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
http://mackerell.umaryland.edu/~jalemkul

==================================================