Re: [AMBER] Nmode problem

From: filip fratev <>
Date: Wed, 19 Jan 2011 17:14:18 -0800 (PST)

Hi Jason,

>Other common problems: compiling nab in parallel (parallel> AmberTools) >before building in serial causes mmpbsa_py_nabnmode to be >compiled with MPI support, and its MPI routines clash with the MPI
>calls in, 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?



AMBER mailing list
Received on Wed Jan 19 2011 - 17:30:04 PST
Custom Search