qmd-progress: PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver
Overview of package
| Package: | qmd-progress |
|---|---|
| Description: | PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver |
| For more information: | https://lanl.github.io/qmd-progress/ |
| Categories: | MolecularDynamics Chemistry |
| License: | OpenSource (LANL License) |
General Usage
The Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver (PROGRESS) is a library is focused on the development of general solvers that are commonly used in quantum chemistry packages.
The following environmental variables have been defined:
- $QMD_PROGRESS_ROOT has been set to the root of the qmd-progress installation
- $QMD_PROGRESS_LIBDIR points to the directory containing the libraries
- $QMD_PROGRESS_INCDIR points to the directory containing the header files
You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):
- -I$QMD_PROGRESS_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
- -L$QMD_PROGRESS_LIBDIR -Wl,-rpath,$QMD_PROGRESS_LIBDIR
Available versions by cluster
This section lists the available versions of the package qmd-progresson the UMD HPC clusters.
Versions available on the Zaratan cluster
| Version | Module tags | CPU(s) optimized for | GPU ready? |
|---|---|---|---|
| 1.1.0 | 1.1.0 | zen | Yes |