Hi,
Is affinity setting (pinning) on? What compiler are you using? There
are some known issues with Intel OpenMP getting in the way of the
internal affinity setting. To verify whether this is causing a
problem, try turning of pinning (-pin off).
Cheers,
--
Szilárd
On Tue, Jul 9, 2013 at 5:29 PM
Dear GMXers,
With Gromacs 4.6.2 I was running REMD with 144 replicas. Replicas were
separate MPI jobs of course (OpenMPI 1.6.4). Each replica I run on 4
cores with OpenMP. There is Torque installed on the cluster build of
12-cores nodes, so I used the following script:
#!/bin/tcsh -f
#PBS -S
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