[gmx-users] thread mpi

[Alexander Tzanov]

Just submit with proper number of threads set up in your batch script.

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:

*cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=mpicc
-DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl*

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

Thanks

Vincenzo Carravetta
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