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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.
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 firstname.lastname@example.org 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.
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.
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2014-12-04 - Page created.