The SLURM output fill will be like /gpfs/research/mendozagroup/scratch/adf/bchen3/2016/2522139 If you want a specific scratch directory for each Slurm job, you can redefine the scratch dicrectory like the following module load adfĮxport SCM_TMPDIR=$Įcho "temporary scratch directory could not be created" Baerends, working in the theoretical chemistry department of the Vrije Universiteit in Amsterdam, and by the Ziegler group in. ADF was first developed in the early seventies by the group of E. In the above $USER is your rcc user name. Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory. By default, the scratch directory was set to be /gpfs/research/mendozagroup/scratch/adf/$USER/2014įor the 2014 version, and /gpfs/research/mendozagroup/scratch/adf/$USER/2016įor the 2016 version, respectively. Some ADF jobs need large scratch disk space.
#ADF AMSTERDAM DENSITY FUNCTIONAL LICENSE#
To check license information $ dirac check (If you can not find dirac, them something is wrong). Nowadays many other academic groups are contributing to the software. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. To check if you have the correct environment set up, $ which dirac Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). (You should find adf in the outputs of the above command). To check if this module is successfully loaded, $ module list ADF (Amsterdam Density Functional) is a Fortran program for calculations on atoms. To unload a module use a syntax like the following, $ module unload adf/2014.07 Consequently, only one module file should be loaded. The two versions should NOT be used together. To use the older 2014 version instead, $ module load adf/2014.07 To use the latest 2016 version (the default), $ module load adf To use ADF, first, load the module for the version of ADF you want to use. There are two versions of ADF installed on the HPC cluster, 2014.101. The GUI tool of ADF is not installed on the computing nodes of the HPC. Currently only members of Professor Jose Mendoza Cortes' research group have access to this software. The license file is installed on all nodes of the partition mendoza_q. DFT calculations are easily prepared and analyzed with our GUI. A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. 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). ADF (Amsterdam Density Functional) is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory.