[Wien] x lapw2 parallel problem

Gavin Abo gsabo at crimson.ua.edu
Sat Sep 19 17:31:05 CEST 2015


You might want to see the post at

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04029.html

where Prof. Blaha mentions that "x lapw2 -qtl -p" works differently from 
"x lapw2 -p".  That "x lapw2 -p -qtl" will run only ONE job (on one 
processor), but it should use the parallel vector files (vector_1,...).  
I expect that this extends to the spin-polarized case (with -up and -dn).

On 9/19/2015 8:42 AM, Paresh Chandra Rout wrote:
> Dear all,
> I am facing a problem in parallelizing lapw2 part while running a DOS 
> calculation interactively through job script as follows.
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapw2 -qtl -up -p
> x lapw2 -qtl -dn -p
> The* x lapw1 -up -p* was running through all nodes parallely. 
> But*lapw2* is running in single node and with one processor like 
> *lapw2c.* Am I missing any parameters for parallelization in dos 
> calculation ? Any help would be highly appreciated .
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science Education and Research, Bhopal
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