[gmx-users] problem of submitting job in HPC

[Albert]

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