[gmx-users] Any configuration for enabling thread-MPI?

Mahmood Naderan nt_mahmood at yahoo.com
Tue Jul 10 21:58:29 CEST 2018

The manual says:
GROMACS can run in parallel on multiple cores of a singleworkstation using its built-in thread-MPI. No user action is requiredin order to enable this.

However, that may not be correct because I get this error
Command line:
  gmx_mpi mdrun -v -ntmpi 2 -ntomp 4 -nb gpu -deffnm nvt4

Back Off! I just backed up nvt4.log to ./#nvt4.log.17#
Reading file nvt4.tpr, VERSION 2018 (single precision)

Program:     gmx mdrun, version 2018
Source file: src/gromacs/taskassignment/resourcedivision.cpp (line 680)

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

The configuration command I used is
cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_MPI=on

Any thought?


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