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. 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. Detailed overview of features may be found at the CP2K site.
CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, MPI, and HIP/CUDA. The CP2K software package is freely available under the GPL license at https://www.cp2k.org.
For more information about CP2K, see www.cp2k.org.
The latest CP2K review, as of May 2020, can be found at The Journal of Chemical Physics 10.1063/5.0007045.
NOTE The recipes provided here use a script within CP2K to install the all dependencies. This toolchain script does not support MI300.
MI210/MI100 GPUs
The following command can be used to run the H2O-DFT-LS (NREP2) benchmark with 8 GPUs:
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=8 \
-x RANK_STRIDE=8 \
-x OMP_NUM_THREADS=8 \
--oversubscribe \
-np 16 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i /opt/cp2k/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp \
-o /tmp/H2O-DFT-LS-NREP2-8GPU.txt
In the above example, the H2O-DFT-LS (NREP2) benchmark is run on a dual socket server with 8 MI210 GPUs and 128 physical cores. The job in this example is run with 16 MPI ranks and 8 OpenMP threads per rank with two processes sharing a GPU. The NUM_CPUS, NUM_GPUS and RANK_STRIDE variables are used by the helper scripts that set GPU and CPU affinity for CP2K processes and their threads. The RANK_STRIDE option allows the processes and their threads to be spread out and pinned to physical cores across the two sockets. If your system has a different configuration, please adjust these parameters accordingly.
A grep for "CP2K " in the output file /tmp/H2O-DFT-LS-NREP2-8GPU.txt will show the elapsed time for the run.
The following command can be used to run the H2O-DFT-LS (NREP2) benchmark with 4 GPUs:
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=4 \
-x RANK_STRIDE=4 \
-x OMP_NUM_THREADS=4 \
--oversubscribe \
-np 16 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i /opt/cp2k/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp \
-o /tmp/H2O-DFT-LS-NREP2-4GPU.txt
In the above example, the H2O-DFT-LS (NREP2) benchmark is run a dual socket server that has 8 MI210 GPUs and 128 physical cores, but uses only 64 physical cores of one socket and 4 MI210 GPUs. The job in this example is run with 16 MPI ranks and 4 OpenMP threads per rank with two processes sharing a GPU. The NUM_CPUS, NUM_GPUS and RANK_STRIDE variables are used by the helper scripts that set GPU and CPU affinity for CP2K processes and their threads. Setting RANK_STRIDE to 4 allows the processes and their threads to be spread out and pinned to physical cores on the socket. If your system has a different configuration, please adjust the parameters accordingly.
A grep for "CP2K " in the output file /tmp/H2O-DFT-LS-NREP2-4GPU.txt will show the elapsed time for the run.
The following commands can be used to run the 32-H2O-RPA benchmark. There are two steps involved in this benchmark namely the init and solver stages. The init stage will use the H2O-32-PBE-TZ.inp input file and the solver stage will use the H2O-32-RI-dRPA-TZ.inp input file.
Note:
For this benchmark it is necessary to run from the/opt/cp2k/benchmarks/QS_mp2_rpa/32-H2Odirectory due to file dependencies between the two stages.
First run the init stage:
cd /opt/cp2k/benchmarks/QS_mp2_rpa/32-H2O/
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=1 \
-x RANK_STRIDE=4 \
-x OMP_NUM_THREADS=4 \
--oversubscribe \
-np 4 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i H2O-32-PBE-TZ.inp \
-o /tmp/32-H2O-RPA-init-1GPU.txt
Next, run the solver stage:
cd /opt/cp2k/benchmarks/QS_mp2_rpa/32-H2O/
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=8 \
-x RANK_STRIDE=8 \
-x OMP_NUM_THREADS=8 \
--oversubscribe \
-np 16 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i H2O-32-RI-dRPA-TZ.inp \
-o /tmp/32-H2O-RPA-solver-8GPU.txt
In the above example, the two stages of the 32-H2O-RPA benchmark are run on a dual socket server with 8 MI210 GPUs and 128 physical cores. The init step is run with 4 MPI ranks and 4 OpenMP threads per rank on 1 GPU with all 4 ranks sharing the GPU. The solver step is run with 16 MPI ranks and 8 OpenMP threads per rank on 8 GPUs with two processes sharing a GPU. The NUM_CPUS, NUM_GPUS and RANK_STRIDE variables are used by the helper scripts that set GPU and CPU affinity for CP2K processes and their threads. The RANK_STRIDE option allows the processes and their threads to be spread out and pinned to physical cores across the two sockets. If your system has a different configuration, please adjust the parameters accordingly.
A grep for "CP2K " in the output files /tmp/32-H2O-RPA-*.txt will show the elapsed time for each run.
Note:
The above-mentioned commands can also be run verbatim on a dual socket server with 8 MI100 GPUs and 128 physical CPU cores. If your system configuration is different, please adjust the parameters accordingly.
MI250 GPUs
### MI250 GPUsAn MI250 GPU contains two Graphics Compute Dies (GCDs) each of which is presented to the application
as a separate GPU device. When running with MI250 GPUs, the scripts that set up CPU and GPU affinities,
namely set_cpu_affinity.sh and set_gpu_affinity.sh, require
NUM_GPUS to be set up with the number of GCDs we want to run with.
In this section, we show how to run CP2K benchmarks on 1 and 4 MI250 GPUs which would translate
to setting NUM_GPUS with 2 and 8 respectively.
All the examples provided in this section show benchmarks run on a dual socket server with 4 MI250 GPUs and 128 physical cores.
The following command can be used to run the H2O-DFT-LS (NREP2) benchmark on 16 physical CPU cores and 1 MI250 GPU with 4 MPI ranks and 4 OpenMP threads per rank with two processes sharing each GCD:
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=2 \
-x RANK_STRIDE=8 \
-x OMP_NUM_THREADS=4 \
--oversubscribe \
-np 4 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i /opt/cp2k/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp \
-o /tmp/H2O-DFT-LS-NREP2-1GPU.txt
The following command can be used to run the H2O-DFT-LS (NREP2) benchmark on 64 physical cores and 4 MI250 GPUs with 16 MPI ranks and 4 OpenMP threads per rank with two processes sharing each GCD:
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=8 \
-x RANK_STRIDE=8 \
-x OMP_NUM_THREADS=4 \
--oversubscribe \
-np 16 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i /opt/cp2k/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp \
-o /tmp/H2O-DFT-LS-NREP2-4GPU.txt
The NUM_CPUS, NUM_GPUS and RANK_STRIDE variables are used by the helper scripts that set GPU and CPU affinity for CP2K processes and their threads. The RANK_STRIDE option allows the processes and their threads to be spread out and pinned to physical cores across the two sockets. If your system has a different configuration, please adjust these parameters accordingly.
A grep for "CP2K " in the output file /tmp/H2O-DFT-LS-NREP2-*.txt will show the elapsed time for each run.
The following commands can be used to run the 32-H2O-RPA benchmark on MI250 GPUs. There are two steps involved in this benchmark namely the init and solver stages. The init stage will use the H2O-32-PBE-TZ.inp input file and the solver stage will use the H2O-32-RI-dRPA-TZ.inp input file.
Note:
For this benchmark it is necessary to run from the/opt/cp2k/benchmarks/QS_mp2_rpa/32-H2Odirectory due to file dependencies between the two stages.*
First, the init step is run with 4 MPI ranks and 4 OpenMP threads per rank on 1 MI250 GPU (2 GCDs) with 2 ranks sharing each GCD:
cd /opt/cp2k/benchmarks/QS_mp2_rpa/32-H2O/
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=2 \
-x RANK_STRIDE=8 \
-x OMP_NUM_THREADS=4 \
--oversubscribe \
-np 4 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i H2O-32-PBE-TZ.inp \
-o /tmp/32-H2O-RPA-init-1GPU.txt
Next, the solver step may be run on 1 MI250 GPU with 8 MPI ranks and 2 OpenMP threads per rank with 4 processes sharing each GCD:
cd /opt/cp2k/benchmarks/QS_mp2_rpa/32-H2O/
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=2 \
-x RANK_STRIDE=4 \
-x OMP_NUM_THREADS=2 \
--oversubscribe \
-np 8 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i H2O-32-RI-dRPA-TZ.inp \
-o /tmp/32-H2O-RPA-solver-1GPU.txt
Or the solver step may be run on 4 MI250 GPUs using 16 MPI ranks and 4 OpenMP threads per rank with 2 processes sharing each GCD:
cd /opt/cp2k/benchmarks/QS_mp2_rpa/32-H2O/
mpirun \
-x NUM_CPUS=128 \
-x NUM_GPUS=8 \
-x RANK_STRIDE=8 \
-x OMP_NUM_THREADS=4 \
--oversubscribe \
-np 16 \
--bind-to none \
set_cpu_affinity.sh \
set_gpu_affinity.sh \
cp2k.psmp \
-i H2O-32-RI-dRPA-TZ.inp \
-o /tmp/32-H2O-RPA-solver-4GPU.txt
In the above-mentioned commands, the NUM_CPUS, NUM_GPUS and RANK_STRIDE variables are used by the helper scripts that set GPU and CPU affinity for CP2K processes and their threads. The RANK_STRIDE option allows the processes and their threads to be spread out and pinned to physical cores across the two sockets. If your system has a different configuration, please adjust the parameters accordingly.
A grep for "CP2K " in the output files /tmp/32-H2O-RPA-*.txt will show the elapsed time for each run.
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| Package | License | URL |
|---|---|---|
| Ubuntu | Creative Commons CC-BY-SA Version 3.0 UK License | Ubuntu Legal |
| CMAKE | OSI-approved BSD-3 clause | CMake License |
| OpenMPI | BSD 3-Clause | OpenMPI License OpenMPI Dependencies Licenses |
| OpenUCX | BSD 3-Clause | OpenUCX License |
| ROCm | Custom/MIT/Apache V2.0/UIUC OSL | ROCm Licensing Terms |
| CP2K | GNU GPL Version 2 | CP2k CP2K License |
| OpenBlas | BSD 3-Clause | OpenBlas OpenBlas License |
| COSMA | BSD 3-Clause | COSMA License |
| Libxsmm | BSD 3-Classe | Libxsmm License |
| Libxc | MPL v2.0 | Libxc License |
| SpLA | BSD 3-Clause | SpLA License |
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