[gmx-users] opnempi

[Mark Abraham]

Hi,

Check that you were running the gmx binary that you thought you were
running. Which by default will actually be gmx_mpi ;-)

Mark

On Thu, Jun 21, 2018 at 1:03 AM Stefano Guglielmo <
stefano.guglielmo at unito.it> wrote:

> Dear gromacs users,
>
> I am trying to compile gromacs 2016.5 with openmpi compilers installed on
> my machine; here is the configuration command:
>
> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on
> -DGMX_MPI=on -DMPI_C_COMPILER=/usr/lib64/openmpi/bin/mpicc
> -DMPI_CXX_COMPILER=/usr/lib64/openmpi/bin/mpicxx
>
> compilation and installation end up correctly, but when trying to run
> mdrun, gromacs still uses its own tMPI; how can I avoid tMPI and "force" to
> MPI?
>
> Thanks in advance
> Stefano
>
> --
> Stefano GUGLIELMO PhD
> Assistant Professor of Medicinal Chemistry
> Department of Drug Science and Technology
> Via P. Giuria 9
> 10125 Turin, ITALY
> ph. +39 (0)11 6707178 <011-670%2071%2078>
> --
> 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-request at gromacs.org.
>