XTP orca parallel issue

[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 

[Ruben Gerritsen]

Hi Thibaut,

This  error could be due to the wrong version of Open MPI. Orca 4.2.0 is probably linked against version 3.1.4 and the default of the OS is probably more recent. 

You can check the current Open MPI version with "mpirun --version", the version Orca needs depends on which version you downloaded.

You can download the correct version from the Open MPI website (probably: https://www.open-mpi.org/software/ompi/v3.1/).

Make sure that the correct version of Open MPI is loaded in the path and hopefully everything will work.

Let us know how it goes.

Ruben

Op maandag 24 mei 2021 om 14:33:23 UTC+2 schreef Thibaut Wohrer: