[gmx-users] Question about default auto setting of mdrun -pin

[aeszter at gwdg.de]

On Fri, Oct 18, 2019 at 04:54:49PM +0200, Szilárd Páll wrote:
> 
> The source of total number of hardware threads should not be OpenMP but a
> system call or hwloc -- which should (and was IIRC a while ago at least)
> checked agianst the  gmx_omp_nthreads_get() value.

Yes, that's correct. The number of *hw threads* is determined from
hwloc (if it's compiled in), and the number of mdrun threads is from
OpenMP.

However, the default assumption of OpenMP is that you have the whole
node, and mdrun then concludes that pinning is OK.

A.

-- 
Ansgar Esztermann
Sysadmin Dep. Theoretical and Computational Biophysics
http://www.mpibpc.mpg.de/grubmueller/esztermann