Dear Amber users and developers,
when I tried to extract forces in parallel (cpptraj.MPI) from
a trajectory, the following error occured:
CPPTRAJ: Trajectory Analysis. V18.01 MPI
___ ___ ___ ___
| \/ | \/ | \/ |
_|_/\_|_/\_|_/\_|_
| Running on 8 threads
| Date/time: 11/18/18 23:37:33
| Available memory: 11.006 GB
************************************************************************
BEGIN PARALLEL TRAJECTORY PROCESSING:
[2] PNetCDF Error: NetCDF: Action prohibited on NC_GLOBAL varid
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD
with errorcode -50.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
________________________________________________________________
What could be the source of this error and how is it possible to overcome
it?
I am using Amber18/AmberTools18, gcc (SUSE Linux) 7.3.1 compiler.
Trajectory processing in serial was OK.
Kind regards,
Nick
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Received on Wed Nov 21 2018 - 02:00:02 PST
