TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: golden on February 28, 2012, 05:14:32 AM

Title: can dos calculations run on parallel
Post by: golden on February 28, 2012, 05:14:32 AM

Dear All,

   I tried to run ridft calculation, to determine the density of states (dos) of a molecule.

Code: [Select]

$pop mo 1-500  dos atoms 1-115
At that time I did specified 12 procs to run it on. The calculation did not go through, what happened was; when checked using "top" it showed it's running on 12 procs, but it didn't calculated the dos.

But when I ran on single processor the calculation did go through in no time.

I was little surprised as I thought RIDFT calculations could run parallel ?

thanks

Title: Re: can dos calculations run on parallel
Post by: antti_karttunen on February 28, 2012, 07:44:48 AM

Hi,

You can first converge the SCF with a parallel calculation and then add the new keywords and carry out a "properties" analysis with
ridft -proper
or
dscf -proper
The property analysis is usually quite fast so the parallelization would not help much. Of course for very large systems you may have to wait a while.

Antti

Title: Re: can dos calculations run on parallel
Post by: golden on February 29, 2012, 12:47:42 AM

It really helped , Thank you very much . :)