[CP2K-user] [CP2K:17515] Setting up MPI, OMP and accelerator resources intelligently

[Jürg Hutter]

Hi

I assume you have a successful implementation of CP2K that can take advantage of MPI/OpenMP/GPU.
I would try to use the linear scaling setup. In this way you will be limited by matrix multiplications that
in turn will make full usage of the GPUs.
I would also use at least 32, better 64 MPI tasks and only 2/4 OpenMP threads.

Have a look at tests/xTB/regtest-4 for some example inputs.

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Fabian Årén <fabbeaaren at gmail.com>
Sent: Thursday, August 18, 2022 3:42 PM
To: cp2k
Subject: [CP2K:17510] Setting up MPI, OMP and accelerator resources intelligently

Hello,

I've played around trying to optimize my cp2k compute resource inputs. How should one think regarding using MPI, OMP, and accelerators. I have a system of ~4000 atoms that I want to do some MD calculations on using xTB.

My hardware is
  *   2x AMD EPYC™ 7763, 64-core, 2.45 GHz processors per node
  *   1024 GB DDR4 3200MT/s of physical memory per node
  *   8x GPU accelerator NVIDIA A100 per node, 320GB HBM2 memory per node

and my bash script looks as follows:

#PBS -l select=2:mpiprocs=2:openmpthreads=64
#PBS -m a

module load CP2K/8.2-fosscuda-2020b

mpirun -n 2 cp2k.psmp -o cp2k.out cp2k.inp

This however seem to cause severe I/O limitations. Any suggestions?

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