[gmx-users] remd jobs failed

Davide Mercadante dmer018 at aucklanduni.ac.nz
Fri Oct 19 08:52:56 CEST 2012


Basically is telling you that the output (.tpr) file that grompp should
have created is not there to be read.

Check if grompp ran correctly and produced the wanted output. I suspect
that it may have failed for some reasons.

Hope this helps, 


On 19/10/12 7:37 PM, "Albert" <mailmd2011 at gmail.com> wrote:

>I am trying to submit replica exchange jobs to cluster by following
>command, but failed:
>g_tune_pme_d -x -np 128 mdrun -s remd_.tpr -multi 16 -replex 1000
>-reseed -1 -launch
>Here is the log file:
>Program g_tune_pme_d, VERSION 4.5.5
>Source code file: gmx_tune_pme.c, line: 1579
>Fatal error:
>File remd_.tpr not found.
>For more information and tips for troubleshooting, please check the
>website at http://www.gromacs.org/Documentation/Errors
>I've got all necessary .tpr file in the same directory (remd_1.tpr,
>remd_2.tpr ......)
>thank you very much
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