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 Thanks in advance, Vivek
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