[gmx-users] multiple outputs in mdrun with gromacs-4.0.3
viveksharma.iitb at gmail.com
Fri May 22 08:22:47 CEST 2009
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
Thanks in advance,
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