Hi Jason,
>Other common problems: compiling nab in parallel (parallel> AmberTools) >before building MMPBSA.py in serial causes mmpbsa_py_nabnmode to be >compiled with MPI support, and its MPI routines clash with the MPI
>calls in MMPBSA.py.MPI, causing errors.
This was the problem. Thank you very much for your help!!
Now it works fine and the only test error is "possible FAILURE: check FINAL_RESULTS_MMPBSA.dat.dif". Presumably the reason is that the standard deviation error in my results is not so small. I obtained (by NAB test) -10.7398 +/- 4.4178, but the test result was -9.797 +/-2.4051. Thus the output massage was "maximum absolute error in..=2.20e+0 at line 10 field 3".
I suppose that this is not problem?
However, it is strange for me that I have so high SD values in these tests..In the next test (07 test) I obtained the same massage and the results were very different than those provided by Amber. Should I worry about that?
Regards,
Filip
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Received on Wed Jan 19 2011 - 17:30:04 PST
