On Tue, Dec 1, 2009 at 11:22, Henri Ervasti <[email protected]> wrote: > I just upgraded from Gromacs 4.0.2 to 4.0.5. I wanted to re-run some > jobs from the previous version to see if there would be any changes in > results. I have systems with Ryckaert-Bellemans (type 3) dihedrals and > Fourier (type 5) dihedrals. The jobs with type 3 run without a problem, > but with type 5 they crash immediately. In the .log file are data only > up until the reference citing recommendations. > > What might be the problem?
Fourier dihedrals (type 5) do not work correctly in 4.0.5, and I don't think they have worked in any earlier version either (just do a gmxdump of a tpr file with type 5 dihedrals to check). This has been fixed in the Git version, also in the release-4-0-patches branch. It's possible that with some compilers, the bug would result in segmentation faults directly when reading the topology, which you may have witnessed. -Teemu -- 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
