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Re: [lammps-users] Knight-landing best practices?
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Re: [lammps-users] Knight-landing best practices?

From: "Moore, Stan" <stamoor@...3...>
Date: Thu, 15 Jun 2017 14:57:29 +0000

Are you weak or strong scaling? There is no ReaxFF support in the USER-INTEL package, so including that package won’t help. I’d recommend trying the USER-OMP package since a new threaded version of ReaxFF was merged into master GitHub today--you’ll need to make sure your version is updated though. You could also try the KOKKOS package, I’d recommend the MPI-only version for KNL. I’d also try using only 64 MPI per node instead of 68 MPI per node. Could also try using 128 MPI or 256 MPI per node if you aren’t using threading since each KNL core has 4 hardware threads.




From: Smith, Micholas D. [mailto:smithmd@...79...]
Sent: Thursday, June 15, 2017 8:21 AM
Subject: [EXTERNAL] [lammps-users] Knight-landing best practices?


Dear lammps users,


I am trying to test some scaling of my reax system (water+zinc) on a number of KNL (intel knights landing) machines and was wondering if any one else has had any experience on this architecture. I can't seem to scale over 2 nodes. My input currently looks like this:


srun -n $(($nodes*68)) -N $nodes --cpu_bind=cores lmp_knl -in in.ZnOH2 -log log.lammps -pk intel 0 -sf intel


which is similar to the recipes provided by intel at


Any advice would be appreciated.