Hi, I want to calculate dihedral angles for long trajectories at high sampling rates using gmx angle as follows:
gmx angle -f traj.xtc -n dih_indices.ndx -ov dih.xvg -type dihedral -all After some time, it completely fills my RAM without having written anything to the output file. As the system starts swapping, everything becomes incredibly slow. I thought gmx tools usually process trajectories frame-wise and output immediately (or in some chunks), but this seems not to be the case here. Could it be gmx angle is storing the values in RAM and only writes them out at the end of the analysis? Thanks a lot, Matthias -- http://phdcomics.com/comics/archive.php?comicid=1936 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
