DBCSR: Distributed Block Compressed Sparse Row matrix library

DBCSR is a library designed to efficiently perform sparse matrix matrix multiplication, among other operations. It is MPI and OpenMP parallel and can exploit GPUs via CUDA.

Prerequisites

You absolutely need:

• GNU make
• a Fortran compiler which supports at least Fortran 2008 (including the TS 29113 when using the C-bindings)
• a LAPACK implementation (reference, OpenBLAS-bundled and MKL have been tested. Note: DBCSR linked to OpenBLAS 0.3.6 gives wrong results on Power9 architectures.)
• a BLAS implementation (reference, OpenBLAS-bundled and MKL have been tested)
• a Python version installed (2.7 or 3.6+ have been tested) with Numpy

Optionally:

• libxsmm (1.8.2+ with make-only, 1.10+ with cmake) for Small Matrix Multiplication acceleration
• CMake (3.10+)

To build libcusmm (DBCSR's CUDA backend), you further need:

• CUDA Toolkit
• a C++ compiler which supports at least C++11 standard

We test against GNU and Intel compilers on Linux systems, GNU compiler on MacOS systems.

Getting started

Download either a release tarball or clone the latest version from Git using:

git clone --recursive https://github.com/cp2k/dbcsr.git

Run

make help

to list all possible targets.

Update the provided Makefile.inc to fit your needs (read the documentation inside the file for further explanations) and then run

make <target>

Some examples on how to use the library (which is the only current documentation) are available under the examples directory (see readme).

C/C++ Interface

You can compile with

make CINT=1

to generate the C interface. Make sure your Fortran compiler supports F2008 standard (including the TS) by updating the flag in the Makefile.inc.

CMake

Building with CMake is also supported:

mkdir build
cd build
cmake ..

The configuration flags are (default first):

-DUSE_MPI=<ON|OFF>
-DUSE_OPENMP=<ON|OFF>
-DUSE_SMM=<blas|libxsmm>
-DUSE_CUDA=<OFF|ON>
-DUSE_CUBLAS=<OFF|ON>
-DWITH_C_API=<ON|OFF>
-DWITH_EXAMPLES=<ON|OFF>
-DWITH_GPU=<P100|K20X|K40|K80|V100>
-DTEST_MPI_RANKS=<auto,N>
-DTEST_OMP_THREADS=<2,N>
-DCMAKE_BUILD_TYPE=<Release|Debug|Coverage>

Building on Cray requires an additional flag to make sure CMake is able to properly detect the compiler behind the compiler wrappers:

-DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment

Contributing to DBCSR

Your contribution to the project is welcome! Please see Contributing.md and this wiki page. For any help, please notify the other developers.