Versions and Availability
Module Names for dftbplus on qb2
▶ 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 Modules. 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.
▶ Did not find the version you want to use??
If a software package you would like to use for your research is not available on a cluster, you can request it to be installed. The software requests are evaluated by the HPC staff on a case-by-case basis. Before you send in a software request, please go through the information below.
Types of request
Depending on how many users need to use the software, software requests are divided into three types, each of which corresponds to the location where the software is installed:
- The user's home directory
- Software packages installed here will be accessible only to the user.
- It is suitable for software packages that will be used by a single user.
- Python, Perl and R modules should be installed here.
- Software packages installed in /project can be accessed by a group of users.
- It is suitable for software packages that
- Need to be shared by users from the same research group, or
- are bigger than the quota on the home file syste.
- This type of request must be sent by the PI of the research group, who may be asked to apply for a storage allocation.
- Software packages installed under /usr/local/packages can be accessed by all users.
- It is suitable for software packages that will be used by users from multiple research groups.
- This type of request must be sent by the PI of a research group.
How to request
Please send an email to firstname.lastname@example.org with the following information:
- Your user name
- The name of cluster where you want to use the requested software
- The name, version and download link of the software
- Specific installation instructions if any (e.g. compiler flags, variants and flavor, etc.)
- Why the software is needed
- Where the software should be installed (locally, /project, or /usr/local/packages) and justification explaining how many users are expected.
Please note that, once the software is installed, testing and validation are users' responsibility.
About the Software
The code DFTB+ is the Fortran 2003 successor of the old DFTB code, which implements thedensity functional based tight binding approach.
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: September 10 2020 11:58:50.