Hello All, I am having a weird problem and I do not know whether it has to do anything with Gromacs or the cluster setting I am using. When I run a MD simulation (on any protein), the job automatically terminates overnight without an error message. I mean if I start the job early in the morning it runs longer than if I start the job later in the day. But it never runs to the desired length mentioned in the .mdp file.
I am copying the .mdp file: ----------------------------------------------------- integrator = md nsteps = 5000000 dt = 0.002 nstlist = 10 nstcomm = 1 rlist = 1.0 coulombtype = pme rcoulomb = 1.0 vdw-type = cut-off rvdw = 1.0 tcoupl = Nose-Hoover tc-grps = protein non-protein tau-t = 0.5 0.5 ref-t = 298 298 Pcoupl = Parrinello-Rahman pcoupltype = isotropic tau_p = 1.0 compressibility = 4.5e-5 ref_p = 1.0 nstxout = 100 nstvout = 100 nstxtcout = 100 nstenergy = 100 userint1 = 123 userint2 = 124 userint3 = 247 ----------------------------------------------------------- Any thoughts? Sayan.
-- 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
