AMBER Archive (2006)

Subject: AMBER: Test Failure during amber9 serial compilation

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Tue Apr 25 2006 - 09:17:29 CDT

Dear amber users,

I have compiled and tested a version of amber9 using gcc 4.0.2 on an
Athlon Suse Linux system. While most of the tests in the test suite
PASSED, apart from rounding problems one FAILURE seemed to be severe:

The Run.pbpgb test in pb_pgb/ fails with temperatures rising to
unreasonably high values in the test run (Please see attached .dif file).

Can someone suggest to me what might be the cause for this problem?

Something similar (also in the pb_pgb test) is described for amber8 at
http://structbio.vanderbilt.edu/archives/amber-archive/2005/2300.php
and bugfix.45 modified the pb_pgb test. However in my case running
the test produces very unrealistic results, so I believe there is some
other problem.

I'd be happy about any suggestion,

Kind Regards,

Thomas

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