ORCA NAMD Parallel

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Mar 14 2019 - 02:51:09 CDT

I am trying to use PAL8 in my qmConfigLine for ORCA QMMM, but get in my ORCA output :

-------------------------------------------------------
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: [[51120,1],0]
  Exit code: 127
--------------------------------------------------------------------------
[file orca_main/gtoint.cpp, line 137]: ORCA finished by error termination in ORCA_GTOInt

Is this probably due to ORCA and NAMD fighting for the same threads? I haven't figured out how, yet, to tell ORCA which nodes are available. We use SLURM.

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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