[gmx-users] Question about Multi-level parallelization: MPI and OpenMP
Mark.Abraham at anu.edu.au
Tue Aug 28 00:15:57 CEST 2012
On 28/08/2012 2:40 AM, jesmin jahan wrote:
> Dear Gromacs Users,
> I have two questions about the multi-level parallelism of Gromacs.
> 1. Is this feature is only supported by Gromacs 4.6? Or we can get it
> in 4.5.3 also?
That section of that page is pretty specific about versions. The shiny
new stuff is due in 4.6.
> 2. In Gromacs 4.5.3, I have used OMP_NUM_THREADS=12 mpirun -np 16
> mdrun_mpi -s imd.tpr command to run 16 gromacs processes each with 12
> In the log file, I can see
> nodeid: 0 nnodes: 16
> Its clear that 16 nodes are being used in work load distribution. But
> its not clear whether 12 thread is being used in each of those
> processes /nodes because there is no mention about the number of
> Does anyone know about this?
Again from that page: "With GROMACS 4.6 OpenMP multithreading is
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