latte: Open source density functional tight binding molecular dynamics.

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: latte
Description: Open source density functional tight binding molecular dynamics.
For more information: https://github.com/lanl/LATTE
Categories:
License: OpenSource (GPL)

General usage information

Los Alamos Transferable Tight-binding for Energetics (LATTE) is a a code used for quantum chemistry based on the tight-binding method. LATTE enables atomistic simulations using a semi-empirical, tight-binding description of interatomic interactions.

This module will add the LATTE_DOUBLE command to your path

In case you need to link against this library in your code, the following environmental variables have been defined:

  • \$LATTE_ROOT has been set to the root of the latte installation
  • \$LATTE_LIBDIR points to the directory containing the libraries
  • \$LATTE_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\$LATTE_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
  • -L\$LATTE_LIBDIR -Wl,-rpath,\$LATTE_LIBDIR

Available versions of the package latte, by cluster

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

Available versions of latte on the Deepthought2 cluster (RHEL8)

Available versions of latte on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
1.2.1 latte/1.2.1 ivybridge Y

Available versions of latte on the Juggernaut cluster

Available versions of latte on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
1.2.2 latte/1.2.2 skylake_avx512, x86_64, zen Y
1.2.1 latte/1.2.1 x86_64 Y

Available versions of latte on the Deepthought2 cluster (RHEL6) [DEPRECATED]

Available versions of latte on the Deepthought2 cluster (RHEL6) [DEPRECATED]
Version Module tags CPU(s) optimized for GPU ready?
1.2.1
  • 1.2.1
  • (a.k.a latte/1.2.1/gnu/6.1.0/openmpi/1.10.2/nocuda)
  • (a.k.a latte/gnu/6.1.0/openmpi/1.10.2/nocuda/1.2.1)
ivybridge Y