[gmx-users] Question about Multi-level parallelization: MPI and OpenMP

jesmin jahan shraban03 at gmail.com
Mon Aug 27 18:40:21 CEST 2012

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?

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?



Jesmin Jahan Tithi
PhD Student, CS
Stony Brook University, NY-11790.

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