Easy Installation

This guide helps you install ABACUS with basic features. For DeePKS, DeePMD and Libxc support, or building with make, please refer to the advanced installation guide after going through this page. We recommend building ABACUS with cmake to avoid dependency issues. We recommend compiling ABACUS(and possibly its requirements) from the source code using the latest compiler for the best performace. You can also deploy ABACUS without building by Docker or conda. Please note that ABACUS only supports Linux; for Windows users, please consider using WSL or docker.

Prerequisites

To compile ABACUS, please make sure that the following prerequisites are present:

GCC version 5 or later is always required. Intel compilers also use GCC headers and libraries(ref).

These requirements support the calculation of plane-wave basis in ABACUS. For LCAO basis calculation, additional components are required:

Install requirements

Some of these packages can be installed with popular package management system, such as apt and yum:

sudo apt update && sudo apt install -y libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git pkgconf

Installing ELPA by apt only matches requirements on Ubuntu 22.04. For earlier linux distributions, you should build ELPA from source.

We recommend Intel® oneAPI toolkit (former Intel® Parallel Studio) as toolchain. The Intel® oneAPI Base Toolkit contains Intel® oneAPI Math Kernel Library (aka MKL), including BLAS, LAPACK, ScaLAPACK and FFTW3. The Intel® oneAPI HPC Toolkit contains Intel® MPI Library, and C++ compiler(including MPI compiler).

Please note that building elpa with a different MPI library may cause conflict. Don’t forget to set environment variables before you start! cmake will use Intel MKL if the environment variable MKLROOT is set.

Please refer to our guide on installing requirements.

Install requirements by toolchain

We offer a set of toolchain scripts to compile and install all the requirements automatically and suitable for machine characteristic in an online or offline way. The toolchain can be downloaded with ABACUS repo, which is easily used and can have a convenient installation under HPC environment in both GNU or Intel-oneAPI toolchain. Sometimes, ABACUS by toolchain installation may have highly efficient performance. A Tutorial for using this toolchain can be accessed in bohrium-notebook

Notice: the toolchain is under development, please let me know if you encounter any problem in using this toolchain.

Get ABACUS source code

Of course a copy of ABACUS source code is required, which can be obtained via one of the following choices:

  • Clone the whole repo with git: git clone https://github.com/deepmodeling/abacus-develop.git

  • Clone the minimum required part of repo: git clone https://github.com/deepmodeling/abacus-develop.git --depth=1

  • Download the latest source code without git: wget https://github.com/deepmodeling/abacus-develop/archive/refs/heads/develop.zip

  • Get the source code of a stable version here

  • If you have connection issues accessing GitHub, please try out our official Gitee repo: e.g. git clone https://gitee.com/deepmodeling/abacus-develop.git

Update to latest release

Please check the release page for the release note of a new version.

It is OK to download the new source code from beginning following the previous step.

To update your cloned git repo in-place:

git remote -v
# Check if the output contains the line below
# origin https://github.com/deepmodeling/abacus-develop.git (fetch)
# The remote name is marked as "upstream" if you clone the repo from your own fork.

# Replace "origin" with "upstream" or the remote name corresponding to deepmodeling/abacus-develop if necessary
git fetch origin
git checkout v3.2.0 # Replace the tag with the latest version
git describe --tags # Verify if the tag has been successfully checked out

Then proceed to the Build and Install part. If you encountered errors, try remove the build directory first and reconfigure.

To use the codes under active development:

git checkout develop
git pull

Configure

The basic command synopsis is:

cd abacus-develop
cmake -B build [-D <var>=<value>] ...

Here, ‘build’ is the path for building ABACUS; and ‘-D’ is used for setting up some variables for CMake indicating optional components or requirement positions.

  • CMAKE_INSTALL_PREFIX: the path of ABACUS binary to install; /usr/local/bin/abacus by default

  • Compilers

    • CMAKE_CXX_COMPILER: C++ compiler; usually g++(GNU C++ compiler) or icpx(Intel C++ compiler). Can also set from environment variable CXX. It is OK to use MPI compiler here.

    • MPI_CXX_COMPILER: MPI wrapper for C++ compiler; usually mpicxx or mpiicpc(for Intel MPI).

  • Requirements: Unless indicated, CMake will try to find under default paths.

    • MKLROOT: If environment variable MKLROOT exists, cmake will take MKL as a preference, i.e. not using LAPACK, ScaLAPACK and FFTW. To disable MKL, unset environment variable MKLROOT, or pass -DMKLROOT=OFF to cmake.

    • LAPACK_DIR: Path to OpenBLAS library libopenblas.so(including BLAS and LAPACK)

    • SCALAPACK_DIR: Path to ScaLAPACK library libscalapack.so

    • ELPA_DIR: Path to ELPA install directory; should be the folder containing ‘include’ and ‘lib’.

    Note: In ABACUS v3.5.1 or earlier, if you install ELPA from source , please add a symlink to avoid the additional include file folder with version name: ln -s elpa/include/elpa-2021.05.002/elpa elpa/include/elpa to help the build system find ELPA headers.

    • FFTW3_DIR: Path to FFTW3.

    • CEREAL_INCLUDE_DIR: Path to the parent folder of cereal/cereal.hpp. Will download from GitHub if absent.

    • Libxc_DIR: (Optional) Path to Libxc.

    Note: In ABACUS v3.5.1 or earlier, Libxc built from source with Makefile is NOT supported; please compile Libxc with CMake instead.

    • LIBRI_DIR: (Optional) Path to LibRI.

    • LIBCOMM_DIR: (Optional) Path to LibComm.

  • Components: The values of these variables should be ‘ON’, ‘1’ or ‘OFF’, ‘0’. The default values are given below.

    • ENABLE_LCAO=ON: Enable LCAO calculation. If SCALAPACK, ELPA or CEREAL is absent and only require plane-wave calculations, the feature of calculating LCAO basis can be turned off.

    • ENABLE_LIBXC=OFF: Enable Libxc to suppport variety of functionals. If Libxc_DIR is defined, ENABLE_LIBXC will set to ‘ON’.

    • ENABLE_LIBRI=OFF: Enable LibRI to suppport variety of functionals. If LIBRI_DIR and LIBCOMM_DIR is defined, ENABLE_LIBRI will set to ‘ON’.

    • USE_OPENMP=ON: Enable OpenMP support. Building ABACUS without OpenMP is not fully tested yet.

    • BUILD_TESTING=OFF: Build unit tests.

    • ENABLE_GOOGLEBENCH=OFF: Build performance tests

    • ENABLE_MPI=ON: Enable MPI parallel compilation. If set to OFF, a serial version of ABACUS will be compiled. It now supports both PW and LCAO.

    • ENABLE_COVERAGE=OFF: Build ABACUS executable supporting coverage analysis. This feature has a drastic impact on performance.

    • ENABLE_ASAN=OFF: Build with Address Sanitizer. This feature would help detecting memory problems.

    • USE_ELPA=ON: Use ELPA library in LCAO calculations. If this value is set to OFF, ABACUS can be compiled without ELPA library.

Here is an example:

CXX=mpiicpc cmake -B build -DCMAKE_INSTALL_PREFIX=~/abacus -DELPA_DIR=~/elpa-2016.05.004/build -DCEREAL_INCLUDE_DIR=~/cereal/include

Build and Install

After configuring, build and install by:

cmake --build build -j`nproc`
cmake --install build

You can change the number after -j on your need: set to the number of CPU cores(nproc) to reduce compilation time.

Run

If ABACUS is installed into a custom directory using CMAKE_INSTALL_PREFIX, please add it to your environment variable PATH to locate the correct executable. (Note: my-install-dir should be changed to the location of your installed abacus:/home/your-path/abacus/bin/.)

export PATH=/my-install-dir/:$PATH

Please set OpenMP threads by setting environment variable:

export OMP_NUM_THREADS=1

Enter a directory containing a INPUT file. Please make sure structure, pseudo potential, or orbital files indicated by INPUT is at the correct location.

cd abacus-develop/examples/force/pw_Si2

Use 4 MPI processes to run, for example:

mpirun -n 4 abacus

The total thread count (i.e. OpenMP per-process thread count * MPI process count) should not exceed the number of cores in your machine. To use 4 threads and 4 MPI processes, set the environment variable OMP_NUM_THREADS before running mpirun:

OMP_NUM_THREADS=4 mpirun -n 4 abacus

In this case, the total thread count is 16.

ABACUS will try to determine the number of threads used by each process if OMP_NUM_THREADS is not set. However, it is required to set OMP_NUM_THREADS before running mpirun to avoid potential performance issues.

Please refer to hands-on guide for more instructions.

Note: Some Intel CPU has a feature named Hyper-Threading(HT). This feature enables one physical core switch fastly between two logical threads. It would benefits from I/O bound tasks: when a thread is blocked by I/O, the CPU core can work on another thread. However, it helps little on CPU bound tasks, like ABACUS and many other scientific computing softwares. We recommend using the physical CPU core number. To determine if HT is turned on, execute lscpu | grep 'per core' and see if ‘Thread(s) per core’ is 2.

Container Deployment

Please note that containers target at developing and testing, but not massively parallel computing for production. Docker has a bad support to MPI, which may cause performance degradation.

We’ve built a ready-for-use version of ABACUS with docker here. For a quick start: pull the image, prepare the data, run container. Instructions on using the image can be accessed in Dockerfile. A mirror is available by docker pull registry.dp.tech/deepmodeling/abacus.

We also offer a pre-built docker image containing all the requirements for development. Please refer to our Package Page.

The project is ready for VS Code development container. Please refer to Developing inside a Container. Choose Open a Remote Window -> Clone a Repository in Container Volume in VS Code command palette, and put the git address of ABACUS when prompted.

For online development environment, we support GitHub Codespaces: Create a new Codespace

We also support Gitpod: Open in Gitpod

Install by conda

Conda is a package management system with a separated environment, not requiring system privileges. You can refer to DeepModeling conda FAQ for how to setup a conda environment. A pre-built ABACUS binary with all requirements is available at conda-forge. It supports advanced features including Libxc, LibRI, and DeePKS. Conda will install the GPU-supported version of ABACUS if a valid GPU driver is present. Please refer to the advanced installation guide for more details.

# Install
# We recommend installing ABACUS in a new environment to avoid potential conflicts:
conda create -n abacus_env abacus "libblas=*=*mkl" mpich -c conda-forge

# Run
conda activate abacus_env
OMP_NUM_THREADS=1 mpirun -n 4 abacus

# Update
conda update -n abacus_env abacus -c conda-forge

If OpenBLAS gives warning about OpenMP threads, please install conda package "openblas=*=openmp*" or "libblas=*=*mkl". See switching BLAS implementation in conda.

ABACUS supports OpenMPI and MPICH variant. Install mpich or openmpi package to switch MPI library if required.

For more details on building a conda package of ABACUS locally, please refer to the conda recipe file.

Note: The deepmodeling conda channel offers historical versions of ABACUS.

Developing with conda

It is possible to build ABACUS from source based on the conda environment.

conda create -n abacus_env abacus -c conda-forge
conda activate abacus_env
export CMAKE_PREFIX_PATH=$CONDA_PREFIX:$CMAKE_PREFIX_PATH

# By default OpenBLAS is used; run `conda install "blas=*=mkl" mkl_fft mkl-devel -c conda-forge` to switch implementation.
export MKLROOT=$CONDA_PREFIX # If Intel MKL is required.

export CMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`:$CMAKE_PREFIX_PATH # If DEEPKS support is required;
# usually expands to `$CONDA_PREFIX/lib/python3.1/site-packages/torch/share/cmake`

And, follow the instructions in Build and Install part above withou manually setting paths to dependencies. See the advanced installation guide for more features. Make sure the environment variables are set before running cmake. Possible command: cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON.

Command line options

Users can check the version of ABACUS by running the command abacus --version, the result will be like:

ABACUS version v3.6.5

Users may check the correctness of the setting of parameters in the INPUT file by running the command abacus --check-input, the result will be like:

                              ABACUS v3.6.5

               Atomic-orbital Based Ab-initio Computation at UStc

                     Website: http://abacus.ustc.edu.cn/
               Documentation: https://abacus.deepmodeling.com/
                  Repository: https://github.com/abacusmodeling/abacus-develop
                              https://github.com/deepmodeling/abacus-develop
                      Commit: unknown

 Tue Jun 18 14:20:31 2024
 MAKE THE DIR         : OUT.ABACUS/
----------------------------------------------------------
  INPUT parameters have been successfully checked!
----------------------------------------------------------

Warnings will be given if there are any errors in the INPUT file.