[gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7

[Mark Abraham]

Hi,

On Sat, Oct 14, 2017 at 8:33 AM Hoa Trinh <trinhlanhoa at gmail.com> wrote:

> Hi,
> I'd like to turn off the setting of OpenMP threads in Gromacs 5.0.7.
> When I run cmake, I already disable  GMX_OPENMP. After that I checked
> "CMakeCache.txt" file and see that:
> //Enable OpenMP-based multithreading
> GMX_OPENMP:BOOL=OFF
> However, when I use the command gmx mdrun -v -deffnm I still see Gromacs
> notify that:
> Using 4 OpenMP threads
>

Then you are not running the version of GROMACS that you just built. But
anyway you don't need to, because mdrun -ntomp 1 does this job.

Mark


> I just don't want to use multiple threads.
> Thank you very much in advance.
>   Best regards,
> *Lan Hoa*
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