AMBER Archive (2008)

Subject: AMBER: Test failure with Amber 10

From: Kevin Parkes (Kevin.Parkes_at_medivir.com)
Date: Wed Nov 26 2008 - 04:33:35 CST

Hi,

I'm trying to build Amber 10 on x86_65 linux with gcc / gfortran 4.2.3.
The process proceeds smoothly but testing generates two related erors:

possible FAILURE: check mdout.tip5p.dif
/usr/local/medivir/amber/amber10/test/tip5p
180,181d179
< EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
0.0001
< Density =
0.
---------------------------------------
possible FAILURE: check amoeba_wat2.out.dif
/usr/local/medivir/amber/amber10/test/amoeba_wat2
206a207
> EKCMT = 0. VIRIAL = 0. VOLUME =
0.0002
208a210
> Density =
0.

Comparison of the out files and the .save versions in the test
directories reveal more extensive differences and suggest that the test
case may have been run with the PMEMD version of sander which I've yet
to build. I'm quite confused what is happening here and any guidance
would be much appreciated.

Many thanks

        Kevin Parkes

Dr K E B Parkes
Director Computational Chemistry & Chemoinformatics
Medivir AB

Suite 10, The Mansion
Chesterford Research Park
Little Chesterford
Essex CB10 1XL UK

Tel +44 (0)1799 532102
Fax +44 (0)1799 532101
Registered Office: Stockholm, Reg.No. 556238-4361 www.medivir.com

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