[Wien] Can someone share the MPI parallel script using on LSF job management system with me ?

[踢球者]

Dear wien2k experts,


I am using version 18.2 of wien2k on computer cluster of our group (LSF job management), the installation of wien2k is OK (including the fine grained parallelization) because of no error message in compile.msg. Now, I can run K-point parallel, I am lack of the knowledge about shell and the script is asking from good-hearted person.


The "on the fly" .machines file is generated by the following in the script:



#make .machines file
 
echo 'granularity:1' >.machines
 
echo "lapw0:"`echo $LSB_HOSTS |cut -d" " -f1` >> .machines
 
for i in `echo $LSB_HOSTS`
 
do
 
     echo "1:"$i >> .machines
 
done
 
echo 'extrafine:1' >>.machines




As a example, if I use one node (28 core), the .machines file is as following:




granularity:1
 
lapw0:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
1:c021
 
extrafine:1




The K-point parallel is OK.




Now I have to use the MPI parallel, I can not find the corresponding script using on LSF job management system. After reading the 5.5 chapter of UG several times and the GAQ page (http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html), I was really confused. I don't know what the content should be in .machines files, not to mention the script. Unluckily, I get no help from the cluster engineer.




Does the command "mpirun run_lapw ....."  launch the job?  Should the "-p" option be used ?




I believe that there is no big differences on same job management system. I can't find the script using on LSF job management system in mail-listing and I know that prof. Peter Blaha is bored with similar questions.




Here, I just want someone can share MPI parallel script on LSF job management system with me, I highly appreciated that. 




Looking forward to your reply.



regards,


Min Lin, 
phd student in China, Xiamen university, department of chemistry.
E-mail address: 2236673859 at qq.com
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