Hi everybody,
I checked the archive to see if I could identify the source of error occurring “on rank 0”. I didn’t find anything that really makes sense to me. The prmtop file identified in the log (see below) loads correctly in VMD and Chimera.
Any help would be much appreciated.
Last but not least all patches have been applied successfully.
Log file output follows below
Thanks in advance
George
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using /Users/3i521409/Programs/amber12/bin/mmpbsa_py_energy
cpptraj found! Using /Users/3i521409/Programs/amber12/bin/cpptraj
Preparing trajectories for simulation...
1000 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with /Users/3i521409/Programs/amber12/bin/mmpbsa_py_energy
calculating complex contribution...
CalcError: /Users/3i521409/Programs/amber12/bin/cpptraj failed with prmtop 4fqt_OVT.prmtop!
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 52649 RUNNING AT itvds-ws026.local
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
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Received on Tue Feb 25 2014 - 09:00:04 PST
