[gmx-users] how to increase GMX_OPENMP_MAX_THREADS

Lalehan Ozalp lalehan.ozalp at gmail.com
Thu Feb 21 05:58:08 CET 2019

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.

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