Just submit with proper number of threads set up in your batch script. On Feb 28, 2019 7:28 AM, Vincenzo Carravetta <carrave...@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 -- 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-requ...@gromacs.org. -- 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-requ...@gromacs.org.