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script to calculate the energy over the reaction coordinate
[physik/posic.git]
/
runmd
diff --git
a/runmd
b/runmd
index
5db09fd
..
541734b
100755
(executable)
--- a/
runmd
+++ b/
runmd
@@
-8,13
+8,14
@@
if [ ! -f ./config ]; then
exit
fi
exit
fi
-[ ! -d $1 ] && mkdir $1
+[ ! -d $1 ] && mkdir
-p
$1
./clean $1
cp -v config $1/config
./clean $1
cp -v config $1/config
-./mdrun -c ./config -s $1
+mkdir -p logs
+time ./mdrun -c ./config -s $1 | tee logs/run_`basename $1`.log
if [ "$?" == "0" ]; then
#./perms
if [ "$?" == "0" ]; then
#./perms
@@
-24,7
+25,7
@@
if [ "$?" == "0" ]; then
# center unit cell
./visualize -w 640 -h 480 -d $1 \
# center unit cell
./visualize -w 640 -h 480 -d $1 \
- -nll -0.56 -0.56 -0.
5
6 -fur 0.56 0.56 0.56 \
+ -nll -0.56 -0.56 -0.
7
6 -fur 0.56 0.56 0.56 \
-b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
-c -0.2 -2.0 0.6 -L 0 0 -0.1 \
-r 0.6 -B 0.1
-b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
-c -0.2 -2.0 0.6 -L 0 0 -0.1 \
-r 0.6 -B 0.1