CP2K
CP2K is a freely available quantum chemistry and solid state physics program package to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
Availability / Target HPC systems
Meggie parallel computer (untested)- TinyGPU (still some build errors …)
Notes
TBD
Sample job scripts
parallel job on Meggie
#!/bin/bash -l # #SBATCH --nodes=2 #SBATCH --tasks-per-node=20 #SBATCH --time=01:00:00 #SBATCH --job-name=name #SBATCH --export=NONE # do not export environment variables unset SLURM_EXPORT_ENV module load cp2k/8.1-gcc8.2.0-impi-mkl-k47hix mpirun -n 2 cp2k.popt -i input.inp -o logfile.out
Further information
Mentors
- T. Klöffel, RRZE, hpc-support@fau.de
- AG P. Imhof (Computer Chemistry Center)