Dear All, I have retrieved the latest version of the gmxtest regression tests from git and run them against a newly installed GROMACS 4.0.7 installation. Most of the tests pass, but there are a few problems --- I know from the wiki that some problems are expected, but as a sysadmin rather than a user am not competent to determine for myself which are "safe fails". Can anybody tell me if any of the following fails from the git version of gmxtest indicate an incorrectly functioning gromacs-4.0.7 installation?
Many Thanks! Test failures: Simple: all passed Complex: following failures... (all others passed) Testing field . . . FAILED. Check checkvir.out (264 errors) files in field Testing tip4p . . . FAILED. Check checkvir.out (95 errors) files in tip4p Testing water . . . FAILED. Check checkvir.out (145 errors), checkforce.out (1939 errors) files in water Kernel: all passed pdb2gmx: following failures... (all others passed) Index Reference This test Error Description 11 -34.5967 -42.0952 0.0977748 1aml.pdb with G53a6 using vsite=none and water=spc 12 -34.5967 -42.0952 0.0977748 1aml.pdb with G53a6 using vsite=none and water=spce Further information: Run on a 64-bit x86 linux installation (Ubuntu kernel 2.6.31-19-generic) with glibc-2.10.1. A self-compiled vanilla gcc-3.4.6 was first installed and then used to compile (statically) both gromacs and the following dependencies: openmpi-1.4.1 fftw-3.2.2 gsl-1.13 libxml2-2.6.30 gromacs was built with single precision, mpi support and not linked to X libraries Log files can be supplied on request... -- gmx-users mailing list [email protected] http://lists.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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
