DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.
Versions and Availability
Module Names for dftbplus on qb
▶ Module FAQ?
The information here is applicable to LSU HPC and LONI systems.
A user may choose between using /bin/bash and /bin/tcsh. Details about each shell follows.
System resource file: /etc/profile
When one access the shell, the following user files are read in if they exist (in order):
- ~/.bash_profile (anything sent to STDOUT or STDERR will cause things like rsync to break)
- ~/.bashrc (interactive login only)
When a user logs out of an interactive session, the file ~/.bash_logout is executed if it exists.
The default value of the environmental variable, PATH, is set automatically using SoftEnv. See below for more information.
The file ~/.cshrc is used to customize the user's environment if his login shell is /bin/tcsh.
Modules is a utility which helps users manage the complex business of setting up their shell environment in the face of potentially conflicting application versions and libraries.
When a user logs in, the system looks for a file named .modules in their home directory. This file contains module commands to set up the initial shell environment.
Viewing Available Modules
$ module avail
displays a list of all the modules available. The list will look something like:
--- some stuff deleted --- velvet/1.2.10/INTEL-14.0.2 vmatch/2.2.2 ---------------- /usr/local/packages/Modules/modulefiles/admin ----------------- EasyBuild/1.11.1 GCC/4.9.0 INTEL-140-MPICH/3.1.1 EasyBuild/1.13.0 INTEL/14.0.2 INTEL-140-MVAPICH2/2.0 --- some stuff deleted ---
The module names take the form appname/version/compiler, providing the application name, the version, and information about how it was compiled (if needed).
Besides avail, there are other basic module commands to use for manipulating the environment. These include:
add/load mod1 mod2 ... modn . . . Add modules rm/unload mod1 mod2 ... modn . . Remove modules switch/swap mod . . . . . . . . . Switch or swap one module for another display/show . . . . . . . . . . List modules loaded in the environment avail . . . . . . . . . . . . . . List available module names whatis mod1 mod2 ... modn . . . . Describe listed modules
The -h option to module will list all available commands.
Module is currently available only on SuperMIC.
Note: The DFTB+ code needs parameterisation data (Slater-Koster files) in order to perform calculations. On QB2, the Slater-Koster files are available system-widely at /usr/local/packages/dftbplus/19.1/INTEL-18.0.1-MVAPICH2-2.2/recipes/slakos. Alternatively, you can download your own Slater-Koster files from DFTB.ORG.
Parallel usage of DFTB+
Please refer to the DFTB+ Manual about how to write parallelized DFTB+ code. There are two types of parallel computer that DFTB+ currently can make use of: OpenMP and MPI. DFTB+ can be used with both MPI and openMP parallelism combined (Hybrid parallelism).
Note:OpenMP threads must be explicitely enabled (i.e. "UseOmpThreads = Yes" in the Parallel session) in the DFTB+ code if more than one OpenMP-thread or MPI process is used.
OpenMP-threads can be changed by setting the OMP_NUM_THREADS environment variable in the shell. For example:
export OMP_NUM_THREADS=20 mpirun -np 1 dftb+ # Or just dftb+
mpirun -np 20 dftb+
export OMP_NUM_THREADS=10 mpirun -np 2 dftb+
Last modified: August 22 2019 15:01:09.