Hi I've been attempting to use the GPU enabled version of gromacs to run implicit solvent simulations, but I've run into an odd problem. I have downloaded and can run the benchmark simulations from the gromacs website, and reproduce the speeds reported there. However, when I edit the MDP files to write out data both the xtc and trr files contain junk data- the first frame is correct but every coordinate in the following frames is the same. These same MDP files work on the GPU disabled (default) gromacs and produce reasonable trajectories. As the simulations aren't crashing I assume that the issue relates to writing specifically; has anyone observed the same problem, and is there a workaround or patch?
The versions of each piece of software used are gromacs 4.5.5 openmm 3.1.1 cuda 4.0 and all compiled using intel compiler version 11.1/072 Thanks in advance Ben -- Dr Benjamin A Hall Centre for Computational Science, Department of Chemistry, UCL benjamin.a.h...@ucl.ac.uk -- 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
