Molcas Forum

PIjush Karak

Member

Registered: 2022-04-18

Posts: 17

Speed up MCLR calculation

Dear Developer,

I am running the ALASKA module, which calculates the NAC between two states.
The ALASKA module involving the MCLR calculation takes huge time. How to speed up this part.
For a system like 260 electrons, it takes 4 days using 4 nodes and 4 cores per node. 

Whether there is any way out  to speed up the efficiency of this section( ALASKA and MCLR).

with regards,
Pijush

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Speed up MCLR calculation

If you're using RICD (if not, you should), you could try adding the keyword "NewCho", but better try it first (in a smaller system), as it's undocumented and untested and there's no guarantee it works or gives the correct results.

Try also other parallel (or serial) settings (especially 1 core per node), it's not granted that more cores/processes wil  give you better performance.