<div dir="ltr">Agreed.<div><br></div><div>Mark<br><br><div class="gmail_quote"><div dir="ltr">On Thu, Jun 4, 2015 at 12:53 PM Berk Hess <<a href="mailto:hess@kth.se">hess@kth.se</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">PS There is something strange on that machine. If Gromacs detects 16<br>
threads, omp_get_num_procs should return 16, not 8.<br>
<br>
Berk<br>
<br>
On 2015-06-04 12:49, Berk Hess wrote:<br>
> Hi,<br>
><br>
> I don't think anything changed in the master branch.<br>
><br>
> But we do adhere to the OpenMP environment. The value reported in the<br>
> message comes from omp_get_num_procs, which should be a report about<br>
> the hardware available. OMP_NUM_THREADS sets the number of OpenMP<br>
> threads to use, that is respected.<br>
><br>
> Cheers,<br>
><br>
> Berk<br>
><br>
> On 2015-06-04 11:21, David van der Spoel wrote:<br>
>> Hi,<br>
>><br>
>> why does GROMACS in the master branch not adhere to the OpenMP<br>
>> environment?<br>
>><br>
>> Number of hardware threads detected (16) does not match the number<br>
>> reported by OpenMP (8).<br>
>> Consider setting the launch configuration manually!<br>
>> Reading file md.tpr, VERSION 5.1-beta1-dev-20150603-99a1e1f-dirty<br>
>> (single precision)<br>
>> Changing nstlist from 10 to 40, rlist from 1.1 to 1.1<br>
>><br>
>> Using 1 MPI process<br>
>> Using 16 OpenMP threads<br>
>><br>
>> Cheers,<br>
><br>
<br>
--<br>
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