[AMBER] I got a error

From: David Chen <davidchen.now.gmail.com>
Date: Thu, 12 Dec 2013 20:22:58 +0800

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
===================================================================================


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber


Received on Thu Dec 12 2013 - 04:30:03 PST
Custom Search