Jan K. Labanowski: Computational Portals for Chemistry  

Example 1 files (cont.)

Under example1 directory you find the following files:
-rw-r--r--   1 tomcat4  tomcat4      818 Nov 14 10:25 description
-rw-r--r--   1 tomcat4  tomcat4      254 Nov 11 10:34 example1.in
-rw-r--r--   1 tomcat4  tomcat4      992 Nov 13 11:06 example1.script
-rw-r--r--   1 tomcat4  tomcat4     3203 Nov 11 09:41 example1.xyz
-rw-r--r--   1 tomcat4  tomcat4     2606 Nov 13 04:10 input-files.xml
-rw-r--r--   1 tomcat4  tomcat4     3567 Nov 13 11:23 output-files.xml
-rw-r--r--   1 tomcat4  tomcat4     2513 Nov 17 08:18 status.xml
The template for the script. Tags @@**SOMETHING**@@ are replaced with the actual data. On the next slide I will show and discuss the script for which tags were converted, since raw script is less readable.

#PBS -S /bin/sh
#PBS -N @@**PROJECT_NAME**@@
#PBS -l nodes=1:ppn=1
#PBS -l cput=01:00:00
#PBS -l walltime=01:00:00
#PBS -r n
#PBS -eo
#PBS -m ae

sleep 2

wget -O - 'http://heechee.ccl.net:8080/listener/RunEvent.jsp?\
user=@@**USER_NAME**@@&project=@@**PROJECT_NAME**@@&event=JobStarted\
&password=@@**PASSWORD4**@@\
&message="The+@@**PROJECT_NAME**@@+is+running' > event4.log 2>&1

sleep 2

cd @@**REMOTE_TOP_DIR**@@/@@**USER_NAME**@@/@@**PROJECT_NAME**@@
mpiexec /home/osu2661/cmt/pse/ohmms-v1.1.x @@**PROJECT_NAME**@@.in

sleep 2
wget -O - 'http://heechee.ccl.net:8080/listener/RunEvent.jsp?\
user=@@**USER_NAME**@@&project=@@**PROJECT_NAME**@@\
&event=CopyOutputFiles&password=@@**PASSWORD5**@@\
&message="The+@@**PROJECT_NAME**@@+files+copied'  > event5.log 2>&1

sleep 2
wget -O - 'http://heechee.ccl.net:8080/listener/RunEvent.jsp?\
user=@@**USER_NAME**@@&project=@@**PROJECT_NAME**@@\
&event=JobFinished&password=@@**PASSWORD6**@@\
&message=The+@@**PROJECT_NAME**@@+files+copied' > event6.log 2>&1
sleep 2