FYI I have done some more experimenting on the problem with different versions and computers running the exact same start .tpr file and this is what ive found:
Computer A with 4.6.1 or 4.6.3 with MPI = random energy drops Computer A with 4.6.1 or 4.6.3 without MPI = no random energy drops Computer B any combination of version/MPI = no random energy drops I can only conclude that it has something to do with the combination of libraries linked with the MPI of Computer A when installing gromacs. Coputer A installed with: Intel 12.1.3 cuda 5.0.35 openmpi 1.6.2 cmake 2.8.10.2 Coputer B installed with: gcc 4.7.3 cuda 5.5 openmpi 1.4.5-1ubuntu1 cmake 2.8.10.1 -- View this message in context: http://gromacs.5086.x6.nabble.com/inconsistent-energy-drops-tp5010260p5010398.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
