can dos calculations run on parallel

[golden]

Dear All,

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

Code Select Expand

$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

[antti_karttunen]

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

[golden]

It really helped , Thank you very much .