Hi All,
I get this error:
Beginning quasi-harmonic calculations with /global/software/amber-14/bin/cpptraj
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 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.
my input file is:
&general
verbose=1,
entropy=1,
/
&pb
istrng=0.150,
radiopt=0,
/
&nmode
nmstartframe=1, nmendframe=250,
nminterval=5,
nmode_istrng=0.150,
I am not sure if I should also attach all topology files: I have 4 of them (receptor, ligand, complex and a solvated complex).
Thanks for your help!.
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Received on Fri Nov 13 2015 - 16:00:04 PST
