[gmx-users] Can not open file; traj.trr

[Amit Choubey]

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 <muhuohuohuo at 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
>
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