[gmx-users] problems with gmxtest.pl

[David van der Spoel]

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
> 
> --
> ---------------------------------------------------------------------
>   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/
> ---------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se