Hi,
I have installed the MPI version of amber16 and test PASSED as manual.
But when I followed the tutorial at
http://ambermd.org/tutorials/advanced/tutorial17/section1.htm
and typed the command ' mpirun -np 2 $AMBERHOME/bin/pmemd.MPI -O -i 01_min.in -o 01_min.o
ut -p ala_tri.prmtop -c ala_tri.inpcrd -r 01_min.rst'
Error come as
-------------------------------
Unit 5 Error on OPEN: 01_min.in
Unit 5 Error on OPEN: 01_min.in
--------------------------------------------------------------------------
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.
------------------------------------------------------------------
Then I tried other tutorials,
same error come: e.g. 'Error opening unit 5: File "md_qmmm.in" is missing or unreadable'
But the input file was just saved from online tutorial.
What's wrong?
Looking forward to hear your reply soon.
Best wishes
Yuan Min
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Received on Wed Nov 29 2017 - 02:30:03 PST
