runmd_rx200

   1 if [ -z "$1" ]; then
   2         exit
   3 fi
   4
   5 if [ ! -f ./config ]; then
   6         exit
   7 fi
   8
   9 [ ! -d $1 ] && mkdir $1
  10
  11 ./clean $1
  12
  13 cp -v config $1/config
  14
  15 # create run file
  16 rf=`basename $1`
  17 cat > run_$rf <<-EOF
  18 #!/bin/bash
  19 #$ -cwd
  20
  21 ./mdrun -c ./config -s $1
  22
  23 EOF
  24
  25 # submit job
  26 qsub run_$rf
  27
  28 if [ "$?" == "0" ]; then
  29         #./perms
  30         if [ "$1" ] ; then
  31                 # whole simulation cell
  32                 #./visualize -w 640 -h 480 -d $1
  33
  34                 # center unit cell
  35                 #./visualize -w 640 -h 480 -d $1 \
  36                 #            -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 \
  37                 #           -b -2.03 -2.03 -2.03 3.39 3.39 3.39 \
  38                 #           -r 0.6 -c 0.5 -11.0 2.5 -B 0.1
  39
  40                 # old rasmol
  41                 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
  42                 #./ppm2avi $1
  43         fi
  44 fi