After running Partial and Full minimization for my system of a protein and a ligand (GDP) complex, the Heating process is giving the following error
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 1 2173 4302 4334
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD
with errorcode 1.
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 reason for this error and any suggestion on how I can solve it?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 24 2019 - 07:30:02 PDT
