[gmx-users] restart the calculation----- checksum error

Justin Lemkul jalemkul at vt.edu
Wed Jul 2 12:24:07 CEST 2014

On 7/2/14, 5:59 AM, Guo, Yanan (IPC) wrote:
> Hello dear gmx-users,
> I tried to restart the calculation, but there is always one checksum error as:
> Program mdrun_mpi, VERSION 4.6.1
> Source code file: /home/kit/ipc/nw2011/gromacs-4.6.1/src/gmxlib/checkpoint.c, line: 2155
> Fatal error:
> Checksum wrong for 'pull.xvg'. The file has been replaced or its contents have been modified. Cannot do appending because of this condition.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> But I did nothing to this pull.xvg file......
> I ever did this restarting before, and I found if I didn't output the  (xx).xvg file, the restarting calculation works.
> So one solution maybe that I redo the calcuation without outputting the pull.xvg file....but it will takes quite a long time again...
> Anybody has some suggestions?

Tell mdrun not to append, and just concatenate the files later.



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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