[gmx-users] thread mpi

[Vincenzo Carravetta]

Thanks Justin, finally it worked fine with  cmake ..
-DREGRESSIONTEST_DOWNLOAD=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_SIMD=AVX_256.

Vincenzo

Il giorno gio 28 feb 2019 alle ore 14:31 Justin Lemkul <jalemkul at vt.edu> ha
scritto:

>
>
> 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
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
>
> Virginia Tech Department of Biochemistry
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>
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>
> ==================================================
>
>
>