[gmx-users] Energy file ener.edr not recognized, maybe different CPU?

[Justin Lemkul]

On 8/18/14, 7:43 AM, Kester Wong wrote:
> Dear all,
>
>
> After the energy minimisation calculation, I plotted the (energy vs time)
> profile for some structures with the ener.xvg file.
>
>
> However, of all the energy minimised structures I have, one did not work.
>
> I have been trying to convert the energy minimised file "ener.edr" to "ener.xvg"
> using the command: g_energy_mpi -f ener.edr -o ener.xvg
>
>
> As the same procedure worked for all my other structures, this fatal error read:
>
> Program g_energy_mpi, VERSION 5.0
>
> Source code file: /home/choimin/Gromacs/gromacs-5.0/src/gromacs/fileio/enxio.c,
> line: 822
>
>
> Fatal error:
>
> Energy file ener.edr not recognized, maybe different CPU?
>
>
>
> The xvg file was successfully produced for other structures, why did it fail on
> this particular system?
>

Investigate the .log file and run gmxcheck on all of the output files of the 
problematic run.  Likely it failed and produced fragmented output.

-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

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