[gmx-users] using tpbconv for continuing parallel jobs

Hwankyu Lee leehk at umich.edu
Wed Mar 9 05:45:13 CET 2005

Dear gmx-users,

I've run parallel simulations, and quit those jobs and tried to 
continue them by using tpbconv.
When I didn't do parallel simulations, I've always used tpbconv to 
continue jobs without any problem.
But, when I use tpbconv to continue parallel jobs, it didn't work.
Here, I used grompp  with shuffle option. And, my pbs-script file looks 
like below.
After I quit my job, I used "tpbconv  -f **.trr  -s **.tpr  -o **.tpr  
-time **  -until **  (or with -n deshuf.ndx).
And then, I submitted the job with pbs-script file, which is shown 
below. but, it didn't work.
Could you tell me how to continue parallel jobs by using tpbconv?
Thanks for  your help in advance.
#PBS -S /bin/sh
#PBS -l nodes=1,walltime=200:00:00
#PBS -q route
#PBS -N spbmut1
#PBS -j oe
#PBS -M leehk at umich.edu
#PBS -m abe

echo "I ran on `hostname`"
cd /home/leehk/work/spbmut1
mpirun -c 2 -c2c -ssi rpi sysv 
6.0/bin/mdrun -s spbmut1-md01.tpr -deffnm spbmut1-md01 -c 
spbmut1-30ns.gro -np \


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