[gmx-users] problems with gmxtest.pl

[bandow]

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
/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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  Dr. Bernhard Bandow            Phone: +49 511  762 794727
  Leibniz Universitaet Hannover  FAX:   +49 511  762 3003
  RRZN / HLRN                    Email: bandow at rrzn.uni-hannover.de
  Schlosswender Str. 5
  D-30159 Hannover               http://www.rrzn.uni-hannover.de/
  Germany                        http://www.hlrn.de/
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