Hello:
I am trying to use following command to run 4.6.3 in a HPC cluster:
mpiexec -n 32 /opt/gromacs/4.6.3/bin/mdrun_mpi -dlb yes -v -s md.tpr -x
md.xtc -o md.trr -g md.log -e md.edr >& md.info
the 4.5.5 works fine in this machine with command:
mpiexec -n 32 mdrun -nosum -dlb yes -v -s md.tpr -x md.xtc -o md.trr -g
md.log -e md.edr >& md.info
the difference is that the option "-nosum" is not available in 4.6.3
but 4.6.3 always failed. It generate a lot of similar files and log
informations. It looks like use mpiexec evoke serial mdrun.....
Does anybody have any idea?
thank you very much.
best
Albert
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