Following yesterday�s message thread ("mmpbsa.py error�), I run mmpbsa.py according to Jason�s suggestion. The program seems to run fine, producing output files as expected as well as the stats of the run. Here�s the output.
I�m not sure how significant is the CalcError message. Is it a matter of concern or is it a bug?
MMPBSA.py Finished! Thank you for using. Please cite us if you publish this work with this paper:
Miller III, B. R., McGee Jr., T. D., Swails, J. M. Homeyer, N. Gohlke, H. and Roitberg, A. E.
J. Chem. Theory Comput., 2012, 8 (9) pp 3314--3321
sander found! Using /Users/gtzotzos/Programs/MD/amber12/bin/sander
cpptraj found! Using /Users/gtzotzos/Programs/MD/amber12/bin/cpptraj
Timing:
Total setup time: 0.051 min.
Creating trajectories with cpptraj: 0.091 min.
Total calculation time: 2.121 min.
Total GB calculation time: 2.121 min.
Statistics calculation & output writing: 0.006 min.
Total time taken: 2.269 min.
MMPBSA.py Finished! Thank you for using. Please cite us if you publish this work with this paper:
Miller III, B. R., McGee Jr., T. D., Swails, J. M. Homeyer, N. Gohlke, H. and Roitberg, A. E.
J. Chem. Theory Comput., 2012, 8 (9) pp 3314--3321
sander found! Using /Users/gtzotzos/Programs/MD/amber12/bin/sander
cpptraj found! Using /Users/gtzotzos/Programs/MD/amber12/bin/cpptraj
Error opening unit 16: File "_MMPBSA_restrt.0" exists (use -O to overwrite)
CalcError: /Users/gtzotzos/Programs/MD/amber12/bin/sander failed with prmtop subB.prmtop!
Exiting. All files have been retained.
sander found! Using /Users/gtzotzos/Programs/MD/amber12/bin/sander
cpptraj found! Using /Users/gtzotzos/Programs/MD/amber12/bin/cpptraj
===================================================================================
= 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 Tue May 12 2015 - 07:30:02 PDT
