Hi, I recommend to run the regressiontests. The simplest way is to build GROMACS with cmake -DREGRESSIONTEST_DOWNLOAD, and run make check. See http://www.gromacs.org/Documentation/Installation_Instructions#.c2.a7_4.12._Testing_GROMACS_for_correctness for more details.
Roland On Thu, Jun 6, 2013 at 4:56 PM, Amil G. Anderson <aander...@wittenberg.edu> wrote: > Gromacs users: > > I have just built and installed gromacs-4.6.1 on my Xeon 5500 compute cluster > running Centos 5. The installation was done with gcc 4.7.0 > > I have run a simple test (the old tutor/gmxdemo) which fails at the first > mdrun step with a segmentation fault. The command line for this step is: > > mdrun -nt 1 -s cpeptide_em -o cpeptide_em -c cpeptide_b4pr -v -debug 1 > > where I have included the debug flag and have restricted the run to one core. > The files associated with this run are located at: > > https://www.dropbox.com/sh/h6867f7ivl5pcl9/j9gt9CsVdP > > > I have done a test build of gromacs-4.5.4 (version I have been running the > last year) with the same build environment as the 4.6.1 build, including > using cmake. The rebuild of gromacs-4.5.4 runs the demo completely. > > Given the limited information for the run (segmentation fault seems to occur > just after reading in the parameters), I'm not sure how to further pursue the > source of this error. I have also tried building gromacs-4.6.2 but have the > same error for mdrun. > > Thanks for any insight that you may be able to provide. > > Dr. Amil Anderson > Associate Professor of Chemistry > Wittenberg University > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists