Yes, for both k-point parallel and mpi parallel you need "-p".
Do not use "mpirun run_lapw ." in your job script.?0?2 Use "run_lapw -p
." which will itself run the "mpirun" or another mpi launcher that
you have set in siteconfig.
For mpi parallel [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00985.html
, http://www.wien2k.at/reg_user/faq/ecss_hliu_051012.pdf (slide 7)], you
need to change your job script to output for example:
granularity:1
lapw0:c021:28
1:c021:28
extrafine:1
You might try the LSF job script or program your script based on the
script in the post at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01612.html
On 6/3/2019 2:45 AM, ?? wrote:
Dear wien2k experts,
I am using version 18.2 of wien2k on computer cluster of our group
(LSF job?0?2management), the installation of wien2k is OK (including
the?0?2fine grained parallelization) because of no error message in
compile.msg. Now, I can run K-point parallel, I am lack of
the?0?2knowledge about shell and?0?2the 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$LSB_HOSTS|cut -d""-f1`>>.machines
fori in`echo$LSB_HOSTS`
do
echo"1:"$i>>.machines
done
echo'extrafine:1'>>.machines
As a?0?2example, if I use one node (28 core),?0?2the .machines file is
as?0?2following:
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?0?2corresponding
script using on LSF?0?2job?0?2management system. After reading?0?2the
5.5?0?2chapter of UG several times and?0?2the GAQ page
(http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html), I was
really confused. I don't?0?2know what the content should be in
.machines?0?2files, not to mention the script. Unluckily, I get no help
from the cluster engineer.
Does the command "mpirun run_lapw ." ?0?2launch the job?
?0?2Should?0?2the?0?2"-p" option be used ?
I believe that there is no big?0?2differences on same job?0?2management
system. I?0?2can't?0?2find the?0?2script using on LSF?0?2job?0?2management system?0?2in
mail-listing and I know that prof.?0?2Peter Blaha is bored with similar
questions.
Here, I just want someone can share MPI parallel?0?2script
on?0?2LSF?0?2job?0?2management system with me, I highly?0?2appreciated that.
Looking forward to your reply.
regards,
Min Lin,
phd student in China, Xiamen university, department of chemistry.
E-mail address: 2236673...@qq.com
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