Re: [lammps-users] Improved performance for setup on large numbers of MPI ranks
Christopher Knight <cjknight2009@...24...>
Thu, 26 Oct 2017 17:00:46 -0500
I know what you mean. In the multi-billion particle use cases that motivated all this, I couldn’t even run jobs long enough to start step 0 with replicate + molecule_setup + pppm_setup together...
On Oct 26, 2017, at 4:47 PM, Moore, Stan <stamoor@...3...> wrote:
I tried out your change using 16384 MPI ranks with my original triclinic system and it works great. I'm replicating a ~300 atom perfect crystal up to 0.5 billion atoms, so your enhancement to replicate is really helpful! With the original replicate command, every MPI rank had to loop over half a billion atoms and it took a really long time.
From: Christopher Knight [mailto:cjknight2009@...24...]
Sent: Thursday, October 26, 2017 3:13 PM
To: Moore, Stan <stamoor@...3...>
Cc: akohlmey@...24...; firstname.lastname@example.org
Subject: [EXTERNAL] Re: [lammps-users] Improved performance for setup on large numbers of MPI ranks
Yup, I saw the note. I think I have replicate working with triclinic systems; waiting for verification in large tests queued up. Input and source attached if you want to try before commit,