Payman Pirzadeh wrote:
Hello,
When we use ‘mdrun’ or ‘grompp’ with the switch ‘-np’ we specify the
number of nodes according to the manual. Does it mean if the nodes have
2 processors, then the simulation will be run on 4 CPUs or in –np we
should specify 4 instead of 2?
Tell GROMACS the number of MPI processes you want. If you have two
dual-core, dual-processor nodes, that might be 8 processes, etc. Your
MPI setup may need to be configured to tell it how to distribute the
processes.
grompp -np is not needed or available in GROMACS 4.x
Mark
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