vivek sharma wrote:
Hi There,
I have upgraded my Gromacs version from 3.3 to 4.0.3. I am using it with
mpi over 24 processor and 3 nodes (each node having 8 processor). I
fired an energy minimization run. while doing do, I found multiple
copies of output files (.edr, .gro, .trr) instead of single file.
Following is the mdrun commnd line i used.
"mpirun -srun
/app/prod/bioinformatics/gromacs/4.0.3/intel/DP/bin/mdrun_d -s
1XU9_A_em.tpr -o 1XU9_A_em.trr -c 1XU9_A_em.gro -g em.log -e em.edr &"
Please suggest is there any correction in the command line to get the
output as I was getting with version-3.3
Probably you built an mpi version for 3.3 and a non-mpi version for
4.0.3. Use the configure option to make a suitable suffix, like _mpi.
Also, it's a good idea to install the latest GROMACS version, not one
several months old.
Mark
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