Hi, as you output says. It infinite long trajectory. Either set a number of steps (in mdp file or with tpbconf) or set a maximum time with (mdrun -maxh)
Roland On Tue, Nov 9, 2010 at 9:03 PM, lin hen <cutey...@live.com> wrote: > Hi, > > I am using the dhfr gpu benchmark with mdrun-gpu:dhfr-solv-RF-2nm.bench. > export LD_LIBRARY_PATH=/path to OPENMM lib and cuda lib/ > export OPENMM_PLUGIN=/path to OPENMM lib plugins/ > it shows: > Back Off! I just backed up md.log to ./#md.log.1# > Reading file topol.tpr, VERSION 4.5.1-dev-20100917-b1d66 (single precision) > Back Off! I just backed up ener.edr to ./#ener.edr.1# > WARNING: OpenMM does not support leap-frog, will use velocity-verlet > integrator. > > WARNING: OpenMM supports only Andersen thermostat with the > md/md-vv/md-vv-avek integrators. > > WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and > CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol" > option. > > Pre-simulation ~15s memtest in progress...done, no errors detected > starting mdrun 'Protein in water' > -1 steps, infinite ps. > > > and keeps this status for at least one hour, did I miss something? or do > somthing wrong? > > thanks, > > yy > > -- > 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 > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309
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