Hi Thibaut, This error might be due to a wrong Open MPI version. Orca 4.2.0 is probably linked against Open MPI 3.1.4 and the OS probably has a more recent version. You can check the Open MPI version with "mpirun --version" and the version Orca needs is specified on their download page. If it is a mismatch between Open MPI versions you can download the correct version here https://www.open-mpi.org/software/ompi/v3.1/ or make sure that the right version is loaded into the path.
Let us know how it goes. Ruben Op maandag 24 mei 2021 om 14:33:23 UTC+2 schreef Thibaut Wohrer: > Hello, > > I have been trying to use Votca XTP with orca on a hpc cluster but have > encountered issues when trying to work in parallel as I encounter the > following errors: > > /apps/orca/4.2.0_openmpi/static/orca_gtoint_mpi: error while loading > shared libraries: libopen-rte.so.20: cannot open shared object file: No > such file or directory > /apps/orca/4.2.0_openmpi/static/orca_gtoint_mpi: error while loading > shared libraries: libopen-rte.so.20: cannot open shared object file: No > such file or directory > -------------------------------------------------------------------------- > Primary job terminated normally, but 1 process returned > a non-zero exit code. Per user-direction, the job has been aborted. > -------------------------------------------------------------------------- > -------------------------------------------------------------------------- > mpirun detected that one or more processes exited with non-zero status, > thus causing > the job to be terminated. The first process to do so was: > > Process name: [[6503,1],0] > Exit code: 127 > -------------------------------------------------------------------------- > [file orca_tools/qcmsg.cpp, line 458]: > .... aborting the run > > > This error does not occur when only using 1 thread. This also occurs even > when exporting the correct library and path. This does not occur when > running orca separately > > -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/7a52b4d9-f6a5-4d85-9d19-9428854796een%40googlegroups.com.
