PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver. LA-CC-16-068
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This library is focused on the development of general solvers that are commonly used in quantum chemistry packages.
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This library has to be compiled with the Basic Matrix Library (BML).
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Our webpage can be found at https://lanl.github.io/qmd-progress/
(in alphabetical order)
- Anders M. N. Niklasson <[email protected]>
- Christian F. A. Negre <[email protected]>
- Marc J. Cawkwell <[email protected]>
- Nicolas Bock <[email protected]>
- Susan M. Mniszewski <[email protected]>
- Michael E. Wall <[email protected]>
>=OpenMP-3.1>=metis-5.0if building withPROGRESS_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