[gmx-users] thread mpi

Vincenzo Carravetta carravetta at ipcf.cnr.it
Thu Feb 28 13:28:29 CET 2019

Whern I run GROMACS version 2019 with the following command:

gmx_mpi mdrun -nt 96 -cpi *.cpt -v -deffnm *

I get this error message:

*Fatal error:*
*Setting the total number of threads is only supported with thread-MPI and*
*GROMACS was compiled without thread-MPI*

despite, according to the manual, :

*GROMACS can run in parallel on multiple cores of a single workstation
using its built-in thread-MPI. No user action is required in order to
enable this*

I used the following cmake options to build gmx_mpi:


what cmake option (or whatever) should I use to have thread-mpi working?


Vincenzo Carravetta

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