CP2K
Last Update: 27 Nov. 2024
CP2K is the ab initio calculation library that supports pseudopotential and all-electron calculation methods for solids, liquids, molecules, materials, crystals, and biological systems.
CP2K
Available users
| Kyushu Univ. users |
Academic users |
Non-academic users |
| OK |
OK |
OK |
Module
| Module name |
Version |
| cp2k-cpu |
2023.1 |
| cp2k-gpu |
2023.1 |
Refer to the following page for the usage of modules:
Module usage
Usage
Setup Environment
CP2K CPU
$ module load intel
$ module load impi
$ module load hdf5
$ module load cp2k-cpu
|
CP2K GPU
$ module load intel
$ module load impi
$ module load hdf5
$ module load cuda
$ module load cp2k-gpu
|
Batch processing script description example (MPI)
#!/bin/bash
#PJM -L rscgrp=a-batch
#PJM -L node=1
#PJM --mpi proc=8
#PJM -L elapse=2:00:00
#PJM -j
module load intel
module load impi
module load hdf5
module load cp2k-cpu
mpiexec cp2k.popt -i geo.inp > output
|
- 1 node and 8 processes
- Loading an input file
geo.inp.
- The calculation results shown as standard output are written to output.
Batch processing script description example (Hybrid parallel)
#!/bin/bash
#PJM -L rscgrp=a-batch
#PJM -L node=1
#PJM --mpi proc=2
#PJM -L elapse=2:00:00
#PJM -j
module load intel
module load impi
module load hdf5
module load cp2k-cpu
export OMP_NUM_THREADS=2
mpiexec cp2k.psmp -i geo.inp > output
|
- 1 node, 2 processes, 2 threads
Batch processing script description example (GPU)
#!/bin/bash
#PJM -L rscgrp=b-batch
#PJM -L node=1
#PJM --mpi proc=4
#PJM -L elapse=2:00:00
#PJM -j
module load intel
module load impi
module load hdf5
module load cuda
module load cp2k-gpu
export OMP_NUM_THREADS=1
mpirun -map-by ppr:2:node cp2k.psmp -i geo.inp > output
|
- 1 node (exclusive use), 4 processes, 1 thread, 4 GPU
