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Table of Contents

Overview

Setting up your Environment to run ADF

Submitting ADF jobs on a Research Computing Server

Tutorials

Links

Additional Help

Overview

The Amsterdam Density Functional (ADF) package, is an accurate, MPI-parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF’s reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. DFT calculations are easily prepared and analyzed with its GUI. Its capabilities ZORA scalar relativistic and spin-orbit coupling; all-electron basis sets for Z=1-118: no artifacts from ECPs; spectroscopy: NMR, UV/Vis, IR, Raman, X-ray, ESR, CD, Mössbauer, …; chemical analysis tools: fragments, energy decomposition, ETS-NOCV, (P)DOS, AIM, ELF, NCI, SEDD, NBO; many XC functionals: GGA, (range separated) hybrid, (hybrid)metaGGA, dispersion-corrected (D3-BJ, dDsC), model xc,; different environment: solvation (COSMO, 3D-RISM, SCRF, FDE), proteins (QM/MM, QUILD), nano-particles (DIM/QM); modeling organic electronics: charge mobility (transfer integral, NEGF), phosphorescence lifetimes; scripting to prepare & analyze multiple jobs, PyMD for complex MD jobs; robust SCF and geometry optimization algorithms; excited state optimization with TDDFT; and efficiently parallelized with linear scaling techniques.

Default Version: adf/2018.103 (D)
Other Installed Version(s): adf/2017.103
Research Computing Servers: Longleaf

Setting up your Environment to run ADF

You will need to add ADF to your cluster environment using the module commands:

module add adf
module save

Submitting ADF jobs on a Research Computing Server

This section covers some examples of how to submit various types of ADF jobs on Research Computing’s compute clusters.

Interactive job submission

To start the ADF GUI you can do the command

srun -p interact -N 1 -n 1 --mem=4g --x11=first adfjobs

For the “adfjobs” command to work you need to have an X11 connection to the server.

Serial job submission

To submit a serial ADF job you can do something like

sbatch -p general -N 1 -n 1 --mem=4g -t 02-00:00:00 --wrap="adf input.script"

In the above example, “input.script” is the name of the input script being passed to ADF.

Parallel job submission

It is currently not possible to run ADF in parallel on Longleaf due to incompatible MPI implementations.

Tutorials

2018 Documentation

https://www.scm.com/

Additional help

Research Computing home page