TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: golden on February 28, 2012, 04:52:16 AM

Title: can escf run in parallel?
Post by: golden on February 28, 2012, 04:52:16 AM

Dear All,
  Is it possible to run escf calculations (TDDFT) in parallel?

I tried to run it but instead the computer hanged. So I tried running using single processor.

thanks.

Title: Re: can escf run in parallel?
Post by: antti_karttunen on February 28, 2012, 07:47:33 AM

Yes, from version 6.3 on, escf runs in parallel (only SMP parallelisim, but nowadays you easily get 8 or 12 cores in a box). You have to set the correct environment variables before running, please check the latest revision of the manual.

Antti