[gmx-users] how to increase GMX_OPENMP_MAX_THREADS

Dallas Warren dallas.warren at monash.edu
Fri Feb 22 02:52:51 CET 2019

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


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

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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