X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=runmd_rx200;fp=runmd_rx200;h=1bf24f88999bf8faaaf9e6ed508033317ae08849;hb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;hp=0000000000000000000000000000000000000000;hpb=2dddad627c54f294c4c5b5d736178c3ef3288159;p=physik%2Fposic.git

diff --git a/runmd_rx200 b/runmd_rx200
new file mode 100755
index 0000000..1bf24f8
--- /dev/null
+++ b/runmd_rx200
@@ -0,0 +1,44 @@
+if [ -z "$1" ]; then
+	exit
+fi
+
+if [ ! -f ./config ]; then
+	exit
+fi
+
+[ ! -d $1 ] && mkdir $1
+./clean $1
+
+# create run file
+rf=`basename $1`
+cat > run_$rf <<-EOF
+#!/bin/bash
+#$ -cwd
+
+./mdrun -c ./config -s $1
+
+EOF
+
+# submit job
+qsub run_$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
+
+		# copy config and main prog
+		cp -v config $1/config
+	fi
+fi