[gmx-users] how to increase GMX_OPENMP_MAX_THREADS

[Dallas Warren]

I would hazard to say you set that when you are compiling …

http://manual.gromacs.org/documentation/current/install-guide/index.html#cmake-options

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Thu, 21 Feb 2019 at 15:58, Lalehan Ozalp <lalehan.ozalp at gmail.com> wrote:

> Hello all,
> I'd been running simulation with GROMACS 2018 using 72 open mpi threads
> without problem until (I assume) it was updated to 2019 version. When I
> execute mdrun with option -nt 72 (which is the number of cores of my
> terminal) it says:
>
> "you are using 72 openmp threads, which is larger than
> GMX_OPENMP_MAX_THREADS (64). Decrease the number of OpenMP threads or
> rebuild GROMACS with a larger value for GMX_OPENMP_MAX_THREADS."
>
> In the documentation of GROMACS 2019 release, it's written:  "mdrun can run
> with more than GMX_OPENMP_MAX_THREADS threads."
>
> Could you please help me how to get around this issue?
>
> Thank you in advance.
> Lalehan
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