Hi, I have been trying to run Gromacs 4.5.3 parallel simulations using openmpi 1.4.2. From my understanding, mdrun_mpi is not used in this version of Gromacs. Our system administrator told me that all mpi related options have been turned on while installing Gromacs. With either commands: mdrun -np X -deffnm topol -N X (run in an 8-cpu node) or mpirun -np X mdrun -deffnm topol -N X (submitted in a number of nodes depending on availability) I get X identical simulations instead of a parallel run. If X=4, I get 4 identical simulations (the same simulation ran 4 times) instead of 1 parallel simulation in 4 processors. The performance difference between a single-processor run and the X=4 run are also similar (no marked difference in the time it takes to finish the simulation). Has anyone encountered this problem? I could provide more details if needed Thanks, JT
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