[gmx-users] thread mpi

Alexander Tzanov Alexander.Tzanov at csi.cuny.edu
Thu Feb 28 14:04:44 CET 2019

Set up OMP_NUM_THREADS accordingly. Should be bettween 2 and 6.

On Feb 28, 2019 7:28 AM, Vincenzo Carravetta <carravetta at ipcf.cnr.it> wrote:
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
Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list