This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization)
This repository contains the experimental distribution of the Quantum ESPRESSO suite of codes enabled for OpenMP offloading.
In main branch, the following QE components are enabled for OpenMP Offload:
- FFTXlib
- LAXlib
- KS_Solvers
- CG
- Davidson
- PPCG
- ParO
plus some modules.
In develop branch, upflib and PW app are also enabled for OpenMP Offload.
Both branches can be compiled with CMake only and need a new version of devXlib to be compiled separately.
In order to compile devXlib:
git clone https://gitlab.com/max-centre/components/devicexlib.git
cd devicexlib
git checkout devxlib_refactor
mkdir ./build
cd ./build
cmake -DCMAKE_PREFIX_PATH=$MKLROOT -DCMAKE_Fortran_COMPILER=ifx -DDEVXLIB_ENABLE_ACC=OPENMPGPU -DDEVXLIB_ENABLE_GPU_BLAS=MKLGPU -DCMAKE_INSTALL_PREFIX=<Choose an installation folder for the library> ..
make -j
make install
After devXlib has been compiled, this repository can be cloned and compiled using the following instructions:
git clone https://github.com/QEF/qe_test-omp5.git
cd qe_test-omp5
git checkout <main or devel>
mkdir ./build
cd ./build
cmake -DCMAKE_Fortran_COMPILER=ifx -DCMAKE_C_COMPILER=icc -DQE_ENABLE_OPENMP_OFFLOAD=yes -DDEVXLIB_ROOT=<devXlib installation folder that you chosen previously> ..
make -j
Quantum ESPRESSO is an open project: contributions are welcome. Read the Contribution Guidelines to see how you can contribute.
All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.