TOPXD Installation

INSTALLATION

The general TOPXD distribution includes the following programs:

TOPXD main code
P2DCRY2000 program for conversion of 2D plot data generated by TOPXD to HPGL format
4TOPXD program for calculation of molecular dipole moments (and more) from TOPXD atomic basin integration output (provided on special request)

TOPXD

TOPXD is supplied as a single tar archive file compressed with GNU gzip utility. Assuming that the archive name is topxd.tar.gz uncompress the file:

gunzip topxd.tar.gz

Expand the archive:

tar –xvf topxd.tar

At this stage ./topxd subdirectory is created which contains the source code of TOPXD
Go to that subdirectory:

cd topxd

Compile TOPXD using command:

make <comp>

<comp>

sgi - SGI MIPS Fortran77 compiler
lf95 - LAHEY/FUJITSU Fortran95 compiler
g77 - GNU Fortran77 compiler
sun - SUN Fortran77 compiler
pgi - Portland Group Fortran77 compiler
alpha - COMPAQ Alpha compiler

If you want to compile for another architecture or if your platform is not listed above, edit the file mk.generic and use command

make generic

Compilation will be done in an architecture-dependant subdirectory. For example, when compiling with LAHEY/FUJITSU Fortran95 compiler (make lf95), object files will be created in topxd/obj.lf95 directory while the executable file created will be topxd/topxd.

TOPXD was tested to compile and run properly using:

SGI MIPS Fortran77 compiler on SGI Irix 6.x computers
SUN Fortran77 compiler on SUN Solaris and LINUX workstations
Lahey/Fujitsu Fortran95 and Portland Group Fortran77 compilers on Intel LINUX machines
IBM Fortran77 compiler under IBM AIX 4.x
COMPAQ Fortran77 compiler on Alpha LINUX machines.
GNU Fortran77 compiler on Alpha and Intel LINUX machines.

TOPXD should also know the location of the XD databank file, xd.bnk. This is done via setting of one of the following environmental variables (usually, in the $HOME/.cshrc file):

setenv XD_DATADIR <directory where xd.bnk file can be found>
or
setenv XD_BANKDIR <directory where xd.bnk file can be found>

Supplementary programs

The provided Makefile will only build the executable of TOPXD, so the supplementary program P2DCRY2000 will have to be compiled manually using the following command:

<fc> <options> p2dcry00.f utilplot.f –o p2dcry00

where <fc> is the name of the Fortran77 complier and <options> are compiler-specific options (see mk.* files for a specific platform). This command produces the executable p2dcry00 which can be put anywhere in the path (usually, /usr/local/bin is a good place).