qmd-progress: PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver

Contents

  1. Overview of package
  2. Overview of package
    1. General usage
  3. Availability of package by cluster

Overview of package

General information about 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:
License: OpenSource (LANL License)

General usage information

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 of the package qmd-progress, by cluster

This section lists the available versions of the package qmd-progresson the different clusters.

Available versions of qmd-progress on the Deepthought2 cluster (RHEL8)

Available versions of qmd-progress on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
1.1.0 qmd-progress/1.1.0 ivybridge Y

Available versions of qmd-progress on the Juggernaut cluster

Available versions of qmd-progress on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
1.1.0 qmd-progress/1.1.0 skylake_avx512, x86_64, zen Y

Available versions of qmd-progress on the Deepthought2 cluster (RHEL6) [DEPRECATED]

Available versions of qmd-progress on the Deepthought2 cluster (RHEL6) [DEPRECATED]
Version Module tags CPU(s) optimized for GPU ready?
1.1.0
  • 1.1.0
  • (a.k.a qmd-progress/1.1.0/gnu/6.1.0/openmpi/1.10.2)
  • (a.k.a qmd-progress/gnu/6.1.0/openmpi/1.10.2/1.1.0)
ivybridge N