Qbox: first-principles molecular dynamics code.

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: Qbox
Description: first-principles molecular dynamics code.
For more information: http://qboxcode.org/
Categories:
License: OpenSource (GPL v2)

General usage information

Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.

This module will add the qb command to your PATH.

Available versions of the package Qbox, by cluster

This section lists the available versions of the package Qboxon the different clusters.

Available versions of Qbox on the Deepthought2 cluster (RHEL8)

Available versions of Qbox on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
1.63.7 qbox/1.63.7 ivybridge Y