We are using version 3.3. We switched over to 4.0.2 but encountered the 'hanging' problem mentioned by Patrick Fuchs and others and went back. Our version of MPI LAM is 7.1.2. We'll try using openMPI and see if that allows GMX 4.0.2 to run okay.
By using gmxdump on our .tpr file, we figured out which atom is atom 0. Thanks Justin! The exact lines at the end of our minimization were: "Steepest Descents converged to machine precision in 52 steps, but did not reach the requested Fmax < 1. Potential Energy = -1.09858316637924e+06 Maximum force = 2.93642571065333e+07 on atom 0 Norm of force = 4.01374340154852e+07" -Travis Trudeau _______________________________________________ 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
