[gmx-users] minor issues of gmxtest.pl on mdrun-only builds

LAM, Tsz Nok z.noklam at link.cuhk.edu.hk
Wed Sep 26 20:01:43 CEST 2018

Dear all,

When I tested my mdrun-only build with MPI support (after also building the normal, "full" gromacs package), I followed the installation guide web page on how to test the build by gmxtest.pl, but failed due to some weird naming issues of the gmx programs. Only the following works:

1. make a copy of the gmxtest.pl, and change the following lines:

if ( $mpi_ranks > 0 ) {
        if ($autosuffix) {
            $gmx_cmd .= "_mpi";

changing the last line to:

            $gmx_cmd .= "";

This prevents the perl script to find a command called, e.g. "gmx_mpi mdrun", which is not the way the "_mpi" suffix was added to program names ("mdrun_mpi" instead).

2. run gmxtest.pl with the following options:

./gmxtest_mpi.pl all -crosscompile -np 8 -mdrun mdrun_mpi

(I have 4 cores in my computer)

Hope that's the correct to run the test, then the installation guide web page may need some update to correct for the program naming conventions...

Please correct me if something's wrong and hope it helps.

(by the way i use version 2018.3)

LAM Tsz-Nok

More information about the gromacs.org_gmx-users mailing list