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new runmd script for the rx200
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Wed, 30 Jul 2008 15:36:51 +0000
(17:36 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Wed, 30 Jul 2008 15:36:51 +0000
(17:36 +0200)
runmd_rx200
patch
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diff --git
a/runmd_rx200
b/runmd_rx200
index
9368141
..
4e4966e
100755
(executable)
--- a/
runmd_rx200
+++ b/
runmd_rx200
@@
-23,22
+23,5
@@
cat > run_$rf <<-EOF
EOF
# submit job
EOF
# submit job
-qsub run_$rf
-
-if [ "$?" == "0" ]; then
- #./perms
- if [ "$1" ] ; then
- # whole simulation cell
- #./visualize -w 640 -h 480 -d $1
-
- # center unit cell
- #./visualize -w 640 -h 480 -d $1 \
- # -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 \
- # -b -2.03 -2.03 -2.03 3.39 3.39 3.39 \
- # -r 0.6 -c 0.5 -11.0 2.5 -B 0.1
-
- # old rasmol
- #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
- #./ppm2avi $1
- fi
-fi
+qsub -q all.q run_$rf
+