[gmx-users] Error while trying REMD on cluster

vivek sharma viveksharma.iitb at gmail.com
Fri May 27 13:52:35 CEST 2011

HI GMX-users,
 I am trying to run a REMD simulation on my system. I have created 10 .tpr
files and fired the simulation using the following command
bsub -n 40 -o out_1 -e err_1 mpirun mdrun_d -s MD.tpr -multi 10 -replex 2 -o
MD.trr -e MD.edr -g MD.log -c MD.gro &
 I am firing this run on a cluster. after firing the command teh simulation
is crashing with following error reported in err_1 file.
Program mdrun_d, VERSION 4.5.4
Source code file: main.c, line: 420

Fatal error:
The number of nodes (1) is not a multiple of the number of simulations (10)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Can anybody comment or suggest the reason for such error.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110527/d6ef39e7/attachment.html>

More information about the gromacs.org_gmx-users mailing list