Name: qmd-progress
Owner: Los Alamos National Laboratory
Description: PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
Created: 2016-10-21 21:03:56.0
Updated: 2018-05-18 17:14:43.0
Pushed: 2018-05-18 17:17:18.0
Homepage: https://lanl.github.io/qmd-progress/
Size: 93056
Language: Fortran
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PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver. LA-CC-16-068
This library is focused on the development of general solvers that are commonly used in quantum chemistry packages.
This library has to be compiled with the Basic Matrix Library (BML).
Our webpage can be found at https://lanl.github.io/qmd-progress/
(in alphabetical order)
>=OpenMP-3.1
>=metis-5.0
if building with PROGRESS_GRAPHLIB
(On some distributions, metis is available as a package. Make sure you install
the -dev
package. For example, Ubuntu requires libmetis-dev
.)
$ CMAKE_PREFIX_PATH=<BML install path> ./build.sh
$ cd build
$ sudo make install
To specify the Intel Fortran compiler:
$ FC=ifort PKG_CONFIG_PATH=<BML install path>/lib/pkgconfig ./build.sh
To build with the gfortran compiler and OpenMP:
$ CC=gcc FC=gfortran \
CMAKE_BUILD_TYPE=Release \
PROGRESS_OPENMP=yes \
CMAKE_PREFIX_PATH=<BML install path> \
CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
./build.sh configure
To build with OpenMP, MPI and testing enabled:
$ CC=mpicc FC=mpif90 \
CMAKE_BUILD_TYPE=Release \
PROGRESS_OPENMP=yes \
PROGRESS_MPI=yes \
PROGRESS_TESTING=yes \
CMAKE_PREFIX_PATH=<BML install path> \
CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
./build.sh configure
To build with OpenMP, MPI, testing enabled and example programs built:
$ CC=mpicc FC=mpif90 \
CMAKE_BUILD_TYPE=Release \
PROGRESS_OPENMP=yes \
PROGRESS_MPI=yes \
PROGRESS_TESTING=yes \
PROGRESS_EXAMPLES=yes \
CMAKE_PREFIX_PATH=<BML install path> \
CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
./build.sh configure
To build with OpenMP and MPI and testing enabled and example programs built and the METIS graph partitioning library:
$ CC=mpicc FC=mpif90 \
CMAKE_BUILD_TYPE=Release \
PROGRESS_OPENMP=yes \
PROGRESS_MPI=yes \
PROGRESS_GRAPHLIB=yes \
PROGRESS_TESTING=yes \
PROGRESS_EXAMPLES=yes \
CMAKE_PREFIX_PATH=<BML install path> \
CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
./build.sh configure
@misc{2016progress,
title={\textrm{PROGRESS} Version 1.0},
author={Niklasson, Anders M. and Mniszewski, Susan M and Negre, Christian F. A. and Wall, Michael E. and Cawkwell, Marc J., and Nicolas Bock},
year={2016},
url = {https://github.com/lanl/qmd-progress},
institution={Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)}
}