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QMCkl: Quantum Monte Carlo Kernel Library (GPU addon)

This repository is a SYCL GPU port of the QMCkl library. It provides alternatives to the standard QMCkl functions to perform computations on GPU. The library is based on INTEL OneAPI SYCL

This document contains configure, build and installation instructions, and redirects to dedicated files for usage instructions and the troubleshooting section.

Build & install instructions

The project uses GNU Autotools :

bash autogen.sh
./configure [arguments]
make
make install

The only other requirement for the library is a compiler toolchain that supports SYCL for your chosen target(s). The library is now completely standalone, and it can be linked without QMCkl CPU.

You can also check that offloading works on your system with the make check command.

Enabling or disabling TREXIO

The TREXIO integration enables the initialization of a device context from a TREXIO file.

By default, the configure will try to enable TREXIO by autodetecting it, but will leave it disabled if unable to find the library. This will be specified in the configure summary.

• If TREXIO can not be found, but you want to use it : specify the path by using the --enable-trexio=... configure option. Specify the TREXIO install path that contains the lib and include subdirectories. If you specified an incorrect path, the configure will fail.
• If TREXIO is found on your machine but you don't want to use it : explicitely disable it by using the --disable-trexio configure option.

Compilers support and autoflags

We currently support nvc, gcc and clang out of the box. This means we have succesfully built and run the library with one of these compilers, on hardware from at least one vendor. You can specify which compiler to use by specifying the CXX=... variable to the configure (gcc should be the default).

When specifying a supported compiler, the configure also automatically tries to set the required flags to enable OpenMP or OpenACC offloading. In case the proposed flags don't work on your system, you can disable them with the --disable-autoflags configure option. Then, simply specify correct compiler flags manually in the CXXFLAGS variable.