in your previous run you might be saving the trajectory in some other *.trr file . Try appending in that.
amit On Fri, Nov 13, 2009 at 9:11 AM, Yi Peng <muhuohuo...@gmail.com> wrote: > Hi, everyone, > > I was using Gromacs-4.0.3 to run my MD calculations parallell on our High > performance clusters for a large system which was crashed because I run out > the time limits. So I tried to resume my calculations by the script as > follows: > > #PBS -N gromacs > #PBS -l walltime=250:00:00 > #PBS -l nodes=8:ppn=2:quad > #PBS -j oe > echo Using nodes > cat $PBS_NODEFILE > module load mpich > module load intel-f > module load gromacs-4.0.3 > cd $PBS_O_WORKDIR > cd /home/yxp17/impd/impd1/wt_wo > /usr/local/bin/mpiexec mdrun -multi 16 -s md.tpr -cpi state.cpt -append > > > But it will stop and show the message as follows > > "Whatever Happened to Pong ?" (F. Black) > Halting program mdrun > gcq#180: "Whatever Happened to Pong ?" (F. Black) > [0] MPI Abort by user Aborting program ! > [0] Aborting program! > p0_12952: p4_error: : -1 > p4_error: latest msg from perror: No such file or directory > ------------------------------------------------------- > Program mdrun, VERSION 4.0.3 > Source code file: gmxfio.c, line: 736 > Can not open file: > traj.trr > ------------------------------------------------------- > How can I solve the problem? Thanks a lot > > Yi > > -- > 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/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/mailing_lists/users.php >
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