[ase-users] Problems with LAMMPSlib interface for >8 CPUs

[Andrew Logsdail]

Hi Noam,

I’m with you on this, I can’t really see what the cause would be! Our nodes are 40 cores, so 8 -> 16 does not invoke inter-node communication, nor changes in filesystem.

At current my thought is it may be a specific error to my build, rather than generic to LAMMPSlib, hence why I’m hoping someone can run comparable testruns.

Thanks in advance for any further thoughts available!

Andy

On 11 May 2019, at 15:20, Noam Bernstein <noam.bernstein at nrl.navy.mil<mailto:noam.bernstein at nrl.navy.mil>> wrote:

On May 11, 2019, at 10:17 AM, Noam Bernstein <noam.bernstein at nrl.navy.mil<mailto:noam.bernstein at nrl.navy.mil>> wrote:

Well, since I'm at least partially responsible for the starting version for Ellad's work (which we improved in our python nested sampling code pymatnest), maybe I can take a look.


Starting along this direction, I find it hard to imagine where in LAMMPSlib things would be dependent in any explicit way on the number of MPI tasks.  So, is there any other way that 8 is different from 16 on your system?  Is that the point at which you go from 1 node to 2, and they have separate filesystems, for example?

Noam


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Noam Bernstein, Ph.D.
Center for Materials Physics and Technology
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