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