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initial positions from outcar to moldyn format
[physik/posic.git]
/
runmd
diff --git
a/runmd
b/runmd
index
c09780c
..
541734b
100755
(executable)
--- a/
runmd
+++ b/
runmd
@@
-8,11
+8,14
@@
if [ ! -f ./config ]; then
exit
fi
exit
fi
-[ ! -d $1 ] && mkdir $1
+[ ! -d $1 ] && mkdir
-p
$1
./clean $1
./clean $1
-./mdrun -c ./config -s $1
+cp -v config $1/config
+
+mkdir -p logs
+time ./mdrun -c ./config -s $1 | tee logs/run_`basename $1`.log
if [ "$?" == "0" ]; then
#./perms
if [ "$?" == "0" ]; then
#./perms
@@
-22,7
+25,7
@@
if [ "$?" == "0" ]; then
# center unit cell
./visualize -w 640 -h 480 -d $1 \
# center unit cell
./visualize -w 640 -h 480 -d $1 \
- -nll -0.56 -0.56 -0.
5
6 -fur 0.56 0.56 0.56 \
+ -nll -0.56 -0.56 -0.
7
6 -fur 0.56 0.56 0.56 \
-b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
-c -0.2 -2.0 0.6 -L 0 0 -0.1 \
-r 0.6 -B 0.1
-b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
-c -0.2 -2.0 0.6 -L 0 0 -0.1 \
-r 0.6 -B 0.1
@@
-30,8
+33,5
@@
if [ "$?" == "0" ]; then
# old rasmol
#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
./ppm2avi $1
# old rasmol
#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
./ppm2avi $1
-
- # copy config
- cp -v config $1/config
fi
fi
fi
fi