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initial positions from outcar to moldyn format
[physik/posic.git] / runmd
1 if [ -z "$1" ]; then
2         echo "specify a directory for logging and save files"
3         exit
4 fi
5
6 if [ ! -f ./config ]; then
7         echo "no config file found"
8         exit
9 fi
10
11 [ ! -d $1 ] && mkdir -p $1
12
13 ./clean $1
14
15 cp -v config $1/config
16
17 mkdir -p logs
18 time ./mdrun -c ./config -s $1 | tee logs/run_`basename $1`.log
19
20 if [ "$?" == "0" ]; then
21         #./perms
22         if [ "$1" ] ; then
23                 # whole simulation cell
24                 #./visualize -w 640 -h 480 -d $1
25
26                 # center unit cell
27                 ./visualize -w 640 -h 480 -d $1 \
28                             -nll -0.56 -0.56 -0.76 -fur 0.56 0.56 0.56 \
29                             -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
30                             -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
31                             -r 0.6 -B 0.1
32
33                 # old rasmol
34                 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
35                 ./ppm2avi $1
36         fi
37 fi