[ase-users] OpenMp-capable DFTB+ runs only in a single thread

[Igor Popov]

Thank you Ben for the answer! I don't understand what do you suggest. Which configuration file and which variables?My dftb calculation works but only using one thread. Before I started the calculation I exported DFTB_COMMAND and DFTB_PREFIX env. variables. Without setting these two variables the calculations cannot run at all.
Igor
 

    On Friday, 23 March 2018, 16:13:09 GMT+1, Ben Hourahine via ase-users <ase-users at listserv.fysik.dtu.dk> wrote:  
 
 Hello Igor,

would setting the variables in the same configuration file as the
Slater-Koster paths:

https://wiki.fysik.dtu.dk/ase/ase/calculators/dftb.html

work?

_______________________________________________
ase-users mailing list
ase-users at listserv.fysik.dtu.dk
https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180323/591ae9ff/attachment.html>