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Old force fields removed, new ones (GAB, E0LL2Y) added.
[unres.git]
/
examples
/
unres
/
CSA
/
4P
/
CSA
/
start.mat
diff --git
a/examples/unres/CSA/4P/CSA/start.mat
b/examples/unres/CSA/4P/CSA/start.mat
index
459b75d
..
297cfd8
100755
(executable)
--- a/
examples/unres/CSA/4P/CSA/start.mat
+++ b/
examples/unres/CSA/4P/CSA/start.mat
@@
-1,11
+1,11
@@
-#PBS -N IGD
-#PBS -q dque
-#PBS -l nodes=70:ppn=2
-#PBS -l walltime=12:00:00
-set NPROCS=`cat $PBS_NODEFILE | wc -l`
+#PBS -N global_1l2y_csa
+#PBS -q special
+#PBS -l nodes=8:ppn=4
+#PBS -l walltime=168:00:00
-echo $NPROCS processors used
+setenv MPIRUN "/users/local/mpi64/mpich-1.2.7p1/bin/mpirun "
+setenv NPROCS `cat $PBS_NODEFILE | wc -l`
-time mpirun -machinefile $PBS_NODEFILE -np $NPROCS -nolocal -p4wd $PBS_O_WORKDIR \
-$PBS_O_WORKDIR/unres1IGD_4P.csh
+cd $PBS_O_WORKDIR
+$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh