[gmx-users] mdrun load sharing between dual processor machine
lindahl at stanford.edu
Thu May 2 08:06:59 CEST 2002
> I''ve just noticed that when I run the normal version of gromacs
> (mdrun) on my new dual athlon linux machines, that it doesn't fully
> load both processors. According to top, although I'm getting 99.9% cpu
> usage for mdrun, it also says that cpu0 is working at about 80% and
> cpu1 is working at only about 20%. This adds up to 100% of one cpu.
> Does this mean I need to use the mpi version to fully utilise both
The released version of Gromacs only supports MPI-based parallel runs,
i.e. for 3 dual nodes you should prepare an input file for 6 processors,
and then use LAM or MPICH to tell the system to run two processes on
each node. LAM handles this quite nicely.
We're working on a split-level parallelization setup that will utilize
all CPUs on a node automatically, and load-balance between them.
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