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UNRES-Dock example update
[unres.git]
/
examples
/
UNRES-Dock
/
start_unres_example.mat
diff --git
a/examples/UNRES-Dock/start_unres_example.mat
b/examples/UNRES-Dock/start_unres_example.mat
index
d1a86dd
..
995f40c
100644
(file)
--- a/
examples/UNRES-Dock/start_unres_example.mat
+++ b/
examples/UNRES-Dock/start_unres_example.mat
@@
-1,6
+1,6
@@
#PBS -N test
#PBS -q dell
#PBS -N test
#PBS -q dell
-#PBS -l nodes=8:ppn=12
+#PBS -l nodes=4:ppn=12
#PBS -l walltime=48:00:00
setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
#PBS -l walltime=48:00:00
setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
@@
-8,7
+8,7
@@
setenv NPROCS `cat $PBS_NODEFILE | wc -l`
cd $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
-setenv FGPROCS 4
+setenv FGPROCS 2
setenv POT GB
setenv PREFIX unres_dock
setenv OUT1FILE YES
setenv POT GB
setenv PREFIX unres_dock
setenv OUT1FILE YES