Dear Amber users !
I am trying to use cpptraj.mpi to convert nectdf trajectory to pdb
multi-frame format
parm complex.prmtop
trajin trajectory.nc 1 -1 8
trajout stripped_TEST44.pdb
strip :WAT,Na+,Cl-
autoimage
While this script works ok on serial version of cpptraj, in the case of the
parallelization I got the fgoolwing error:
---------- RUN END ---------------------------------------------------
TIME: Total execution time: 5.1022 seconds.
Error: Error(s) occurred during execution.
--------------------------------------------------------------------------
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: [[28766,1],1]
Exit code: 1
Is it possible in principle to handle such conversion using mpi ?
Many thanks in advance !
Enrico
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Received on Fri Mar 08 2024 - 01:30:02 PST
