[gmx-users] thread mpi

[Justin Lemkul]

On 2/28/19 6:27 AM, Vincenzo Carravetta 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?

Do not use GMX_MPI if you want built-in thread-MPI (and also do not 
specify mpicc/mpicxx as the compilers). This is what is meant by "no 
user action is required" - you don't have to specify anything to get 
thread-MPI to work.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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jalemkul at vt.edu | (540) 231-3129
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