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latte: Open source density functional tight binding molecular dynamics.

Overview of package

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

General Usage

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 by cluster

This section lists the available versions of the package latteon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
1.2.2 1.2.2 icelake, x86_64, zen, zen2 Yes