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DFTB+ - Density Functional based Tight Binding (DFTB) method with extensions

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DFTB+ is a package for quantum mechanical simulations using the Density Functional based Tight Binding (DFTB) method, with various extensions.

Licensing and access

WestGrid is allowed to permit access to DFTB+ only for researchers who have registered at the DFTB+ site.  After you have registered to download the code (you don't have to actually complete the download), forward your confirmation email to with a subject line of the form "DFTB+ access request (your_WestGrid_user_name)". In the body of your message, ask that your user name be added to wg-tbdft, a UNIX group that is used to control access to the software on WestGrid systems.

Running DFTB+ on Bugaboo

The release version 1.2.2 of DFTB+ (executable named dftb+) supports OpenMP-based parallelization.  As such the number of threads used should be controlled with the OMP_NUM_THREADS environment variable.  Unlike most programs run on Bugaboo, this implies that the job should be submitted with a resource specification of the form -l nodes=1:ppn=n, rather than -l procs=n.  See the OpenMP job example on the WestGrid Running Jobs page.

A development snapshot of DFTB+ MPI (executable named dftb+-mpi) is also available.  As implied by the name, this version of DFTB+ uses the Message Passing Interface (MPI) for parallelization.  As such, processor resources are requested using the -l procs=n format on Bugaboo. Sample job scripts are given in the Bugaboo QuickStart Guide and in the MPI section of the main WestGrid Running Jobs page.

2014-12-04 - Page created.

System Bugaboo
Version mpi-r4473