Installing the program using the Makefile

  

The program is easily installed through the use of the supplied configure script . Based on the architecture supplied by the user, the script will try to build a suitable Makefile.config  on the basis of what kind of mathematical libraries are found, and user input. Thus, to execute the script, type

> ./configure -hosttype

where hosttype may be one of

Although this script in most cases is capable of making a correct Makefile.config, we always recommend users to check the created Makefile.config against local system set-up. This applies in particular in case of parallel installations.

During the executation of the configure script, you will be asked a few questions, most of which require a quite obvious answer. Let us only comment upon four of the questions asked:

1. Scratch memory  size: Dalton uses approximetely 0.8 Mwords (6.5 Mbytes) in static memory allocations. The program defines a large scratch-memory array, from which it allocates space for temporary arrays during the execution of the program. This value is given in Words, and should be chosen according to available memory on your computer. WRKMEM may be changed at execution time by supplying a different value for WRKMEM through the shell-script running DALTON .
2. Default basis set library  location: This defines the directory where the program will look for the basis sets supplied with the distribution, and this need to be changed according to the local directory structure. We recommend that the basis sets in this directory are not changed, but that changes to the basis set rather is done in a separate directory, and then supply this basis set directory to the program at exectution time.

   NOTE TO SYSTEM-ADMINISTRATORS: Supplied with DALTON is an extensive basis set library. This basis set directory must be made readable to all users. END NOTE

3. Default scratch space : Determines the default head scratch directory where temporary files will be placed. This value will be put in the dalton run-script. However, note that jobs will be run in a subdirectory of this head scratch-directory, according to the name of the job files. If /work or /scratch is defined in the local directory structure, the script will normally suggest /work/$USER or /scratch/$USER as default head scratch space.
4. Default install directory : Denotes the directory where the DALTON\ executable and the dalton run script will be moved to.

Compilator options will be supplied in Makefile.config, in the manner we use ourselves. These options often do not include aggressive optimization  (for instance on the Cray), as it is our experience that the code is optimized incorrectly if the optimization is too aggressive. The proper options to the C preprocessor for an ordinary installation of the program are also supplied with Makefile.config .

NOTE 1: If problems with I/O  are experienced on any computer, manifesting themselves as error messages saying that a read statement has passed the EOF mark, the *.F files in the gp directories should be touched, and the code rebuilt using the additional C preprocessor directive VAR_MFDS.

When Makefile.config  has been properly created and checked to agree with local system set-up, all that is needed to build an executable  version of the code is to type (in the same directory as the Makefile.config file):

> make

Note to users who want to install a parallel program  employing PVM3  as message passing interface: Whereas a normal installation will create a single executable, the PVM installation will create both a master  and a slave program . The slave program, called node.x , must be placed in the proper directory, as defined by the PVM3 installation on the platform you are using. NOTE: Default location of the slave program will be the same directory as the master program, that is, the default installation directory.

All parallel executables will be called dalpar.x, whereas a single-processor executable will be called dalton.x.