[gmx-users] question about REMD

Tom dnaafm at gmail.com
Fri May 15 01:28:23 CEST 2015


I am running REMD of 53 replica. First I want to equilibrate them.

mpirun -np 106 mdrun_mpi -s topol.tpr -v -multidir

I always received the error message:
Program mdrun_mpi, VERSION 4.6.5
Source code file:
/auto/rcf-proj2/mw1/wangmeng/gromacs-4.6.5/src/gmxlib/main.c, line: 423

Fatal error:
The number of nodes (106) is not a multiple of the number of simulations
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Any one know how to remove this limitation of 10 runs?


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