bandow wrote:
Dear users and developers of gromacs,
despite checking for the usage of the proper version of tests after
upgrading to gromacs-4.0.4 the test suite still produces results with
the status FAILED. This is the case for some tests in kernel, complex,
and pdb2gmx.
For example kernel020 fails with
So how is this done? Hardware, OS, #cpus?
/kernel020/checkvir.out containing:
LJ-14 step 0: -63.1209, step 0: 6.50743
Potential step 0: -321.601, step 0: -251.973
Kinetic En. step 0: 15.0135, step 0: 29.0739
Total Energy step 0: -306.588, step 0: -222.899
Temperature step 0: 1.93226, step 0: 3.74185
Pressure (bar) step 0: -3095.37, step 0: -2497.8
Vir-XX step 0: 1127.45, step 0: 1075.85
Vir-XY step 0: 63.524, step 0: 21.7767
Vir-XZ step 0: -264.813, step 0: -260.354
Vir-YX step 0: 63.5241, step 0: 21.7771
Vir-YY step 0: 803.252, step 0: 581.703
Vir-ZX step 0: -264.813, step 0: -260.355
Vir-ZZ step 0: 321.207, step 0: 176.573
Any hints to locate the reasons for this behavior are appreciated.
Best regards
Bernhard Bandow
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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