[CP2K-user] [CP2K:17510] Setting up MPI, OMP and accelerator resources intelligently

Fabian Årén fabbeaaren at gmail.com
Thu Aug 18 13:42:41 UTC 2022


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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