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

[jesmin jahan]

Okay Mark, Thanks!.

Best Regards,
Jesmin

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.
>>
>> http://www.gromacs.org/Documentation/Acceleration_and_parallelization?highlight=verlet#GPU_acceleration
>>
>> 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
>> threads.
>>
>> 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
>> threads.
>>
>> Does anyone know about this?
>
>
> Again from that page: "With GROMACS 4.6 OpenMP multithreading is
> supported..."
>
> Mark
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-- 
Jesmin Jahan Tithi
PhD Student, CS
Stony Brook University, NY-11790.