[AMBER] "Possible Failures" in Amber 11 and Amber tools tests

From: Dureid El-Moghraby <D.El-Moghraby.leeds.ac.uk>
Date: Tue, 3 Apr 2012 11:27:49 +0100

Dear all,

I am currently in the process of getting Amber 11 and
Ambertools 1.5 installed on our institution's computing cluster. Both
Amber tools and Amber compiled with no errors.

The tests for Amber 11 came back with some errors and possible failures.
All the errors and some of the failures are those mentioned by
AT15_Amber11.py . There are a few of the file comparison tests that failed
and are not in the expected list of
failed tests. In the case of Amber Tools there were about 10 failed file
comparisons. For the parallel versions there was 1 and 7 comparison
failure for Amber and Amber tools

II have included the logs and diff files for these with this
email. Unfortunately, I do not know enough to judge whether these
differences are at an acceptable level, and given the diverse nature of
our research community, cannot be sure that these features will not be
used. Any help you can provide would be much appreciated.

Please find the configuration details below.

Intel compilers version 12.0.2
MKL 10.3u2 and OpenMPI 1.4.

Bugfix level:
Ambertools 1.5 : fixes 1-26
Amber 11: bugfix.all.tar.bz2 contain up to bugfix18

./configure intel (serial)
./configure -mpi intel (parallel)

Kind regards,


AMBER mailing list

Received on Tue Apr 03 2012 - 03:30:04 PDT
Custom Search