compute pressure & compute temp vs. compute stress/atom & compute reduce

PaulWinkler's picture
Submitted by PaulWinkler on Tue, 07/30/2013 - 22:36

Hi,

I need the average pressure between the particles. I tried two ways with exact the same results. compute pressure for all atoms using the temperature from a compute temp and compute stress/atom for every single particle and sum these with compute reduce. What would be faster? Is there a difference in speed between compute reduce sum and the variable sum() command?

Regards,

Paul

ckloss_ | Mon, 08/05/2013 - 19:48

Hi Paul,

hard to say. I would say that compute reduce should be a bit faster than variable sum().

Cheers
Christoph