Dear Users,
I am using MMPBSA.py (AmberTools 13) for energy decomposition. The same
complex topology runs fine for binding energy and nmode analysis while it
is showing error like-
*bash: module: line 1: syntax error: unexpected end of file*
*bash: error importing function definition for `module'*
* bad atom type: F*
* bad atom type: F*
* bad atom type: F*
* bad atom type: F*
* bad atom type: F*
*--------------------------------------------------------------------------*
*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.*
*--------------------------------------------------------------------------*
*CalcError: /home/kshatresh/amber12/bin/sander failed with prmtop
../complex.top!*
*Error occured on rank 8.*
*Exiting. All files have been retained.*
*CalcError: /home/kshatresh/amber12/bin/sander failed with prmtop
../complex.top!*
*Error occured on rank 0.*
*Exiting. All files have been retained.*
*CalcError: /home/kshatresh/amber12/bin/sander failed with prmtop
../complex.top!*
*Error occured on rank 2.*
*
*
I wonder why same complex topology file is working fine for binding energy
and NMODE analysis while not working for decomposition analysis.
Please help me to point out the problem.
Thanks in advance
--
With best regards
****************************************************************************************************************
Dr. Kshatresh Dutta Dubey
Post Doctoral Fellow
Indian Institute of Technology Kanpur
Kanpur, India
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Received on Tue Aug 13 2013 - 08:00:03 PDT
