[AMBER] Checking AmberTools16 installation

From: Bence Hégely <hoemberr.gmail.com>
Date: Thu, 25 Aug 2016 20:53:11 +0200

Dear Amber users and developers,

Apparently, I successfully installed AmberTool16, however, i wanted to
check my installation by doing the test jobs with the "make test" command
and I got the the following results:

1864 file comparisons passed
8 file comparisons failed
3 tests experienced errors

The manual says that a failed test job does not necessary mean that the
installed Amber version is wrong due to the differences in the
implementation of arithmetic operations, however, it also states that the
reported integers, and the results of the 1st step should be identical. I
checked the failed test jobs and it seems to me that reported integers are
not the same and also the real numbers are not only differ in their last
digit. The possible job fails can be traced back to the leap and
antechamber programs and the errors apparent in Python LES API, C LES API,
and pytraj. tests but I don't know if I can "live" with these errors if I
want to do some QM/MM calculations, so I would like to ask for some help.

I don't really know how you can reproduce these results of mine, but I
attached some program specifications and the summary of my results.

Any suggestion would be greatly appreciated.

Sincerely yours,
Bence Hégely

AMBER mailing list

Received on Thu Aug 25 2016 - 12:00:02 PDT
Custom Search