1.1 Requirements

The requirements for the ADF package vary from platform to platform. A list of supported platforms, with information on the operating system (versions), parallel environment (MPI, PVM, ...), and compilers used is available on the Download section of our web site:

http://www.scm.com/Downloads/Welcome.html

The amount of memory you need depends greatly on the kind of calculation you perform. For most calculations 256 MB per CPU will be sufficient, but if you have lots of memory available most program will run significantly faster. It also reduces the amount of disk I/O, which may speed up your calculation depending on the I/O sub-system and the operating system.

Memory requirement grows with the system size. For example, for a molecule containing 100 atoms with a DZ basis set it may be sufficient to have 256 MB per CPU but for a molecule with 1000 atoms up to 8 gigabytes per CPU may be required.

For the installation of the package you need from less than 256 MB (without sources) to 1 GB (with sources, and compiled objects). On Windows you will need about 550MB of disk space for ADF installation. The (scratch) disk space requirements for running ADF greatly depend on what type of calculation you perform. For most ADF calculations 1 GB of disk space will be enough. For BAND calculations you may need from a few to up to a few tens of gigabytes (for large calculations) of free disk space.

The package runs on most recent UNIX operating systems, including Linux.

A Windows version is also available. It has been tested under Windows XP and Vista. See the ADF installation manual for Windows for more details.

For Macintosch OS X you will need at least 10.3 (Panther), and you need to install the X11 environment as well (it is available as an optional install on the Panther installation disks).

If your UNIX platform is not listed, please contact us for more information.

First of all, on the most popular systems (Linux, MacOS and Windows) a network card must be present in the computer as its hardware MAC address is used as the computer's ID for licensing purpose. Besides that, when using HP-MPI, the computer must be connected to a network and have a valid IP address and the address must not change while an MPI job is running. This requirement might be lifted in a future version of HP-MPI.

As far as performance concerned, a switched (Gigabit or Fast) Ethernet network is typically sufficient for good parallel performance on up to eight nodes. If you are using more nodes you may need a faster communication method, such as Myrinet or Infiniband, to get the best performance.

All commercial parallel machines (SGI, IBM, HP, ...) have very good communication facilities, so the package should run fine on those platforms as far as the communication system is concerned.

If you have a license for the source code, you can compile and link the source yourself, with or without your own modifications.

The source consists mainly of Fortran95 code, with some small parts written in C. You need to use the same Fortran and C compilers as we are using on the same platform, since some parts of the code are available only as object modules. It is very unlikely that other compilers will work with these object modules. We cannot support compilers other than what we are using ourselves.

To check what compiler to use, check the detailed machine information on the Download section of our web site.