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
--
========================================
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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