[gmx-users] Question about Multi-level parallelization: MPI and OpenMP
shraban03 at gmail.com
Tue Aug 28 00:19:08 CEST 2012
Okay Mark, Thanks!.
On Mon, Aug 27, 2012 at 6:15 PM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> 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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Jesmin Jahan Tithi
PhD Student, CS
Stony Brook University, NY-11790.
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