I got a error when I use Alanine Scanning to compare to the binding energy
of two protein.
*error message:*
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using /home/zl/software/amber12/bin/mmpbsa_py_energy
cpptraj found! Using /home/zl/software/amber12/bin/cpptraj
Preparing trajectories for simulation...
Mutating trajectories...
MutateError: Mismatch in atom # in residue TYR. (21 in alamdcrd.py and 57
passed in)
Error occured on rank 2.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
MutateError: Mismatch in atom # in residue TYR. (21 in alamdcrd.py and 57
passed in)
Error occured on rank 1.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
MutateError: Mismatch in atom # in residue TYR. (21 in alamdcrd.py and 57
passed in)
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
MutateError: Mismatch in atom # in residue TYR. (21 in alamdcrd.py and 57
passed in)
Error occured on rank 3.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
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Received on Thu Dec 12 2013 - 04:30:03 PST
