#ADF AMSTERDAM DENSITY FUNCTIONAL MAC OS#
#ADF AMSTERDAM DENSITY FUNCTIONAL INSTALL#

We also provide some ADF performance information based on our customer benchmarking experience which IBM teams may find useful. This report provides guidelines for first-time ADF users. If you want to compile ADF yourself, you also need to download the source code package.

#ADF AMSTERDAM DENSITY FUNCTIONAL INSTALL#

SCM has prepared binary packages for all these platforms and you only need to download and install the one for your platform.

#ADF AMSTERDAM DENSITY FUNCTIONAL MAC OS#

It has been ported to many different platforms, including IBM AIX (POWER4 and POWER3), HP Itanium2 (HP-UX and Linux), SGI Itanium2 Linux (Altix), SGI IRIX 6.5, Mac OS X, PC Linux (RedHat 9 or later), PC Linux 64 (Nocona and Opteron) and others. Before you can do that, you first need to obtain a user ID, password and temporary license by contacting This package has three different versions: Serial, PVM and MPI. The ADF package is a licensed code and can be freely downloaded for testing from the SCM web site. The ADF package includes the molecular ADF program, BAND (for the study of periodic systems: crystals, surfaces and polymers) and ADF-GUI (Graphical User Interface). ADF can be used in diverse fields such as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. Maintenance and distribution of the commercial (export) version of the program is done by Scientific Computing & Modelling NV (SCM), a company based in Amsterdam. More recent development is being conducted by the theoretical chemistry group at the University of Groningen, The Netherlands.

It has been developed since the early 1970s (at that time called HFS and later AMOL) mainly by theoretical chemistry groups at Vrije Universiteit in Amsterdam and the University of Calgary, Canada. Introduction Amsterdam Density Functional (ADF) is a quantum chemistry Fortran code based on the Density Functional Theory (DFT). Some useful tips for troubleshooting and achieving the best performance are also provided.ДЄuthor Qiyou Jiang HPC specialist, IBM xSeriesВ® and HPC Benchmark Center, Poughkeepsie, NY Although our discussions are focused on IBM AIXВ® (POWER4в„ў and POWER3в„ў) and PC Linux 64 (Nocona and Opteron) systems, similar procedures can certainly be applied to other platforms. In this report, we describe various aspects of installing, compiling and running this application on IBMВ® platforms. It has become widely used for customer benchmarking because it applies to many different fields.

Redbooks Paper Amsterdam Density Functional (ADF) Benchmarking on IBM Platforms Amsterdam Density Functional (ADF) is a quantum chemistry code based on the Density Functional Theory (DFT).

Adf amsterdam density functional