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 -- --------------------------------------------------------------------- Dr. Bernhard Bandow Phone: +49 511 762 794727 Leibniz Universitaet Hannover FAX: +49 511 762 3003 RRZN / HLRN Email: ban...@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@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
