[gmx-developers] Hardware threads vs. OpenMP threads

Berk Hess hess at kth.se
Thu Jun 4 12:50:57 CEST 2015


I don't think anything changed in the master branch.

But we do adhere to the OpenMP environment. The value reported in the 
message comes from omp_get_num_procs, which should be a report about the 
hardware available. OMP_NUM_THREADS sets the number of OpenMP threads to 
use, that is respected.



On 2015-06-04 11:21, David van der Spoel wrote:
> Hi,
> why does GROMACS in the master branch not adhere to the OpenMP 
> environment?
> Number of hardware threads detected (16) does not match the number 
> reported by OpenMP (8).
> Consider setting the launch configuration manually!
> Reading file md.tpr, VERSION 5.1-beta1-dev-20150603-99a1e1f-dirty 
> (single precision)
> Changing nstlist from 10 to 40, rlist from 1.1 to 1.1
> Using 1 MPI process
> Using 16 OpenMP threads
> Cheers,

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