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158 lines
6.9 KiB
Markdown
158 lines
6.9 KiB
Markdown
---
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title: CP2k
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keywords: CP2k software, compile
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summary: "CP2k is a quantum chemistry and solid state physics software package"
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sidebar: merlin7_sidebar
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toc: false
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permalink: /merlin7/cp2k.html
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---
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## CP2k
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CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
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CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method
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## Licensing Terms and Conditions
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CP2k is a joint effort, with contributions from developers around the world: users agree to acknowledge use of CP2k in any reports or publications of results obtained with the Software (see CP2k Homepage for details).
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## How to run on Merlin7
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### CPU nodes
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```bash
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module use unstable Spack
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module load gcc/12.3 openmpi/5.0.8-hgej cp2k/2025.2-yb6g-omp
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```
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### A100 nodes
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```bash
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module use unstable Spack
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module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu cp2k/2025.2-hkub-A100-gpu-omp
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```
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### GH nodes
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```bash
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module use unstable Spack
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module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu cp2k/2025.2-xk4q-GH200-gpu-omp
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```
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### SBATCH CPU, 4 MPI ranks, 16 OMP threads
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```bash
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#!/bin/bash
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#SBATCH --time=00:10:00 # maximum execution time of 10 minutes
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#SBATCH --nodes=1 # requesting 1 compute node
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#SBATCH --ntasks=4 # use 4 MPI rank (task)
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#SBATCH --partition=hourly
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#SBATCH --cpus-per-task=16 # modify this number of CPU cores per MPI task
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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unset PMODULES_ENV
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module purge
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module use unstable Spack
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module load gcc/12.3 openmpi/5.0.8-hgej cp2k/2025.2-yb6g-omp
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export FI_CXI_RX_MATCH_MODE=software
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export OMP_NUM_THREADS=$((SLURM_CPUS_PER_TASK - 1))
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srun cp2k.psmp -i <CP2K_INPUT> -o <CP2K_OUTPUT>
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```
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### SBATCH A100, 4 GPU, 16 OMP threads, 4 MPI ranks
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```bash
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#!/bin/bash
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#SBATCH --time=00:10:00 # maximum execution time of 10 minutes
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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#SBATCH --nodes=1 # number of A100 nodes
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#SBATCH --ntasks-per-node=4 # 4 MPI ranks per node
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#SBATCH --cpus-per-task=16 # 16 OMP threads per MPI rank
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#SBATCH --cluster=gmerlin7
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#SBATCH --hint=nomultithread
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#SBATCH --partition=a100-hourly
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#SBATCH --gpus=4
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unset PMODULES_ENV
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module purge
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module use unstable Spack
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module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu cp2k/2025.2-hkub-A100-gpu-omp
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export FI_CXI_RX_MATCH_MODE=software
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export OMP_NUM_THREADS=$((SLURM_CPUS_PER_TASK - 1))
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srun cp2k.psmp -i <CP2K_INPUT> -o <CP2K_OUTPUT>
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```
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### SBATCH GH, 2 GPU, 18 OMP threads, 2 MPI ranks
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```bash
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#!/bin/bash
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#SBATCH --time=00:10:00 # maximum execution time of 10 minutes
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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#SBATCH --nodes=1 # number of GH200 nodes with each node having 4 CPU+GPU
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#SBATCH --ntasks-per-node=2 # 2 MPI ranks per node
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#SBATCH --cpus-per-task=18 # 18 OMP threads per MPI rank
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#SBATCH --cluster=gmerlin7
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#SBATCH --hint=nomultithread
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#SBATCH --partition=gh-hourly
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#SBATCH --gpus=2
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unset PMODULES_ENV
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module purge
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module use unstable Spack
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module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu cp2k/2025.2-xk4q-GH200-gpu-omp
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export FI_CXI_RX_MATCH_MODE=software
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export OMP_NUM_THREADS=$((SLURM_CPUS_PER_TASK - 1))
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srun cp2k.psmp -i <CP2K_INPUT> -o <CP2K_OUTPUT>
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```
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## Developing your own CPU code
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[](https://gitea.psi.ch/HPCE/spack-psi)
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```bash
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module purge
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.8-hgej dbcsr/2.8.0-4yld-omp openblas/0.3.30-gye6-omp netlib-scalapack/2.2.2-2trj libxsmm/1.17-hwwi libxc/7.0.0-mibp libint/2.11.1-nxhl hdf5/1.14.6-tgzo fftw/3.3.10-t7bo-omp py-fypp/3.1-bteo sirius/7.8.0-uh3i-omp cmake/3.31.6-2ajs ninja/1.12.1-afxy
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git clone https://github.com/cp2k/cp2k.git
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cd cp2k
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mkdir build && cd build
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CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_HDF5=ON -DCP2K_USE_FFTW3=ON ..
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ninja -j 16
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```
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## Developing your own GPU code
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#### A100
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[](https://gitea.psi.ch/HPCE/spack-psi)
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```bash
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module purge
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu dbcsr/2.8.0-3r22-A100-gpu-omp cosma/2.7.0-y2tr-gpu cuda/12.6.0-3y6a dftd4/3.7.0-4k4c-omp elpa/2025.01.002-bovg-A100-gpu-omp fftw/3.3.10-syba-omp hdf5/1.14.6-pcsd libint/2.11.1-3lxv libxc/7.0.0-u556 libxsmm/1.17-2azz netlib-scalapack/2.2.2-rmcf openblas/0.3.30-ynou-omp plumed/2.9.2-47hk py-fypp/3.1-z25p py-numpy/2.3.2-45ay python/3.13.5-qivs sirius/develop-qz4c-A100-gpu-omp spglib/2.5.0-jl5l-omp spla/1.6.1-hrgf-gpu cmake/3.31.6-2ajs ninja/1.12.1-afxy
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git clone https://github.com/cp2k/cp2k.git
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cd cp2k
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mkdir build && cd build
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CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DCP2K_USE_FFTW3=ON ..
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ninja -j 16
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```
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#### GH200
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[](https://gitea.psi.ch/HPCE/spack-psi)
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```bash
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module purge
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu dbcsr/2.8.0-h3bo-GH200-gpu-omp cosma/2.7.0-dc23-gpu cuda/12.6.0-wak5 dbcsr/2.8.0-h3bo-GH200-gpu-omp dftd4/3.7.0-aa6l-omp elpa/2025.01.002-nybd-GH200-gpu-omp fftw/3.3.10-alp3-omp hdf5/1.14.6-qjob libint/2.11.1-dpqq libxc/7.0.0-ojgl netlib-scalapack/2.2.2-cj5m openblas/0.3.30-rv46-omp plumed/2.9.2-nbay py-fypp/3.1-j4yw py-numpy/2.3.2-yoqr python/3.13.5-xbg5 sirius/develop-v5tb-GH200-gpu-omp spglib/2.5.0-da2i-omp spla/1.6.1-uepy-gpu cmake/3.31.8-2jne ninja/1.13.0-xn4a
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git clone https://github.com/cp2k/cp2k.git
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cd cp2k
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mkdir build && cd build
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CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=90 -DCP2K_USE_FFTW3=ON -DCP2K_USE_HDF5=ON ..
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ninja -j 16
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```
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