[gmx-users] remd jobs failed

[Justin Lemkul]

On 10/19/12 2:37 AM, Albert wrote:
> hello:
>
> 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 GROMACS
> 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
> ......)
>

You should be executing mdrun instead of g_tune_pme.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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