This howto has been tested under Windows10 (22H2) using the Windows Subsystem for Linux (WSL).
Search in the Microsoft App Store for Ubuntu 22.04 and download that app. Follow the installation instructions from Windows, define a Linux username and password. Your user will have administrator (root) rights via sudo command. These rights are required for the installation of system packages but not for the CP2K installation further down.
Update the Ubuntu installation
sudo apt update sudo apt -y upgrade
Install additional software packages required to build CP2K which are not included in the base system like make and the GNU compiler
sudo apt -y install make sudo apt -y install gcc g++ gfortran
You can also install all these packages just with one sudo apt install command.
Create an installation folder for CP2K and move to the new folder
mkdir -p github/cp2k cd github/cp2k
Either download CP2K by cloning the GitHub repository of the current master (development) CP2K version
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
or download a CP2K release version like 2023.2
git clone --recursive -b support/v2023.2 https://github.com/cp2k/cp2k.git cp2k
Build the CP2K toolchain with
cd cp2k/tools/toolchain ./install_cp2k_toolchain.sh --mpi-mode=no
This build step will take a while depending on the number of available CPU cores. Once the step is completed, follow the instructions printed. Alternatively, run the more specifically
cd ../../ cp tools/toolchain/install/arch/local.ssmp arch/
Now, everything should be ready to compile CP2K with
make -j ARCH=local VERSION=ssmp
The making of CP2K will take a while again and a lot of output is printed. After a successful make step, you should find the CP2K binaries in the folder exe/local/ which can be listed with
ls -al exe/local
and the command
exe/local/cp2k.ssmp -v
will show the details of the just installed CP2K binary. A small CP2K help is display by
exe/local/cp2k.ssmp -h
The binaries with the extension ssmp are OpenMP parallel and will run by default with a number of OpenMP threads corresponding to number of detected CPU cores (including hyperthreading if available). The number of OpenMP threads employed can be adjusted for instance to 2 with
export OMP_NUM_THREADS=2
The binaries with the file extension sopt are automatically run with only one OpenMP thread.
It is also suggested to increase the OMP_STACKSIZE to at least 16 MB
export OMP_STACKSIZE=16M ulimit -s 65000
and the stacksize to 65 MB (check with ulimit -a).
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As a final check, you can run a CP2K regression test with
make -j ARCH=local VERSION=ssmp test
This will more than 4000 test cases. At the end of that test, a summary is printed which should indicate that there are no FAILED or WRONG tests. Instead or running the all tests, you can also restrict the testing to certain test folders in ~/github/cp2k/cp2k/tests by passing TESTOPTS with the make command like
make -j ARCH=local VERSION=ssmp TESTOPTS="--restrictdir QS/regtest-gpw-1" test
which will only run the test cases in the folder ~/github/cp2k/cp2k/tests/QS/regtest-1. You can list all available TESTOPTS with
~/github/cp2k/cp2k/tests/do_regtest.py -h
All data generated by test can be removed with
make ARCH=local VERSION=ssmp testclean
whereas
make ARCH=local VERSION=ssmp realclean
and
make distclean
will remove all data from make ARCH=local VERSION=ssmp and from any make, respectively.
An MPI parallel CP2K binary including all features can be built in a very similar way as the serial one. In principle, this makes only sense, if larger number of CPU cores (8 or more) is available. The VERSION extension ssmp has to be replaced everywhere by psmp.
First reset the CP2K repository to the state of a fresh git clone if needed with
git clean -fdx
Install additional packages needed for an MPI/OpenMP parallel CP2K binary. Here we use the MPI implementation MPICH
sudo apt -y install mpich bzip2 unzip zlib1g-dev
and some system packages for data compression have to be installed as well.
The CP2K toolchain for a cp2k.psmp binary can then be built with
cd tools/toolchain ./install_cp2k_toolchain.sh --install-all --with-gcc=system --with-mpich=system --with-sirius=no
The commands for compiling
cd ../.. cp tools/toolchain/install/arch/local.psmp arch/ make -j ARCH=local VERSION=psmp
and testing
source ~/github/cp2k/cp2k/tools/toolchain/install/setup make -j ARCH=local VERSION=psmp test
the CP2K binaries are the same as above as for ssmp after replacing ssmp with psmp.
After loading the WSL and before using CP2K, do not forget to source always the setup file with
source ~/github/cp2k/cp2k/tools/toolchain/install/setup
Adding the cp2k/exe/local folder to your binary search PATH
export PATH=$PATH:$HOME/github/cp2k/cp2k/exe/local
will allow for running CP2K just with
cp2k.ssmp
and likewise with cp2k.sopt.
CP2K MPI/OpenMP parallel runs are launched with mpirun or mpiexec, e.g.
mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k.psmp H2O-32.inp
will use 4 MPI ranks with 2 OpenMP threads each (i.e. it will consume 8 CPU cores) to run the input file H2O-32.inp which can be found in the cp2k folder benchmarks/QS.
The cp2k.popt binary is only MPI parallel and will run just one thread per MPI rank automatically (like cp2k.sopt) which is usually the most efficient usage of CP2K performance-wise if no memory limitation per MPI rank come into play. Therefore, the following commands
mpiexec -n 4 -genv OMP_NUM_THREADS=1 cp2k.psmp H2O-32.inp mpiexec -n 4 cp2k.popt H2O-32.inp
are basically equivalent.
Enjoy CP2K under Windows!