[gmx-users] Running Multiple simulation in single PC
ckutzne at gwdg.de
Thu Apr 30 12:37:27 CEST 2015
> On 30 Apr 2015, at 12:04, RJ <rajiv at kaist.ac.kr> wrote:
> Thanks Carsten.
> I already compiled with openmpi and it works fine.
Great! But note that OpenMPI and OpenMP are different things.
OpenMPI is an MPI library, which is not required for parallel runs
on single nodes, since the Gromacs built-in Thread-MPI library can
do the job. OpenMP (Open Multi-Processing) is for threading.
> I also found that -ntomp and -ntmpi functions and used them,
>> On 30 Apr 2015, at 04:14, ????? <rajiv at kaist.ac.kr> wrote:
>> Dear Carsten,
>> Thank you for suggestion.
>> Should i need to compile with OpenMP even if i dont use cluster nodes? As i said its a single PC with 16 CPU and 1 GPU.
> It makes sense if you want to use all 16 cores together with a GPU.
> By the way, threading never hurts, so I would always compile it in
> even if I don?t use it in all cases.
>> Also, i have a another system where it has 8 CPU. how can i run multiple simulation in only cpu content PC?
> mdrun -ntomp 8 ?
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
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