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Overview

Current installed version

The current installed version is ADF 2019.301.

What's new

Structure and Reactivity

  • Microkinetics calculations from the GUI using Filot’s MKMCXX program
  • Reaction path & TS search with CI-NEB with all engines
  • Apply non-isotropic external stress to periodic systems
  • Quick validation of transition states
  • Energy decomposition analysis and ETS-NOCV with real unrestricted fragments

Molecular Dynamics

  • Accelerate MD runs with Temperature Replica Exchange
  • Non-equilibrium molecular dynamics (NEMD) for thermal conductivity
  • New analysis tools: radial distribution functions, histograms, temperature profiles
  • Faster visualization of trajectories for large systems

Faster Simulations

  • Automatic double parallelization speeds up certain calculations by orders of magnitude
  • Much faster periodic DFTB (including GFN1-xTB), analytic stress tensors
  • Run calculations in the Amazon Web Services (AWS) cloud directly from ADFJobs
  • Fast vibrationally resolved electronic spectra and resonance Raman

New Accurate Methods

  • Double hybrid and MP2 energy calculations for molecules with hundreds of atoms
  • Latest Grimme D4 dispersion corrections
  • Implicit solvation model GBSA for molecular DFTB and GFN-xTB

New Interfaces

  • New graphical user interface to VASP
  • Python scripting with COSMO-RS
  • Efficient pipe interface for AMS with external codes

How to use

To use this version of ADF load the paths using modules.

 $ module load adf/adf2019.301

ADF input can be prepared by the ADF GUI invoked through the command adfinput from an X-window session.

Information on setting up MobaXterm and X-forwarding can be found on our connecting to Gadi page.

ADF jobs run under the PBS batch system using a job script similar to the following file jobscript:

#!/bin/bash
 
#PBS -P your_project_code
#PBS -l walltime=10:00:00
#PBS -l ncpus=12
#PBS -l mem=48GB
#PBS -l jobfs=100GB
#PBS -l software=adf
#PBS -l wd
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
# Load module, always specify version number.
module load adf/adf2019.301
 
/bin/sh -x run > run.log 2>&1

where run is the name of your adf jobscript. For an example of a adf jobscript see $ADFHOME/examples/adf/GO_H2O/GO_H2O.run.

To submit the job to PBS just run the following command:

$ qsub jobscript


Authors: Mohsin Ali, Yue Sun, Rika Kobayashi
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