Compiling Gaussian03 with ifort/ifc (Intel Fortran Compiler)

The version used for this exercise is Gaussian 03 D2 release and the ICC and IFC 10.1 compilers. The code was compiled for x86-64 but has been also been tested in x86-32(i386) architectures, although not extensively.

Steps to enable compilation follow.

- Enter the "g03" directory.
- Copy this code and name it compile.sh:

#!/bin/bash
PATH=$PATH:`pwd`:`pwd`/bsd g03root=`pwd`/.. bsd/bldg03 all &> make.log

Then, use "chmod +x compile.sh".
You can have a look at what happens in make.log, as both stdout and stderr are redirected there.

Now we'll edit some files:
- bsd/bldg03:

#if (-e flc) then
#    source $g03root/g03/bsd/g03.login
#    $oncom $makename -f $locmake $makeflag linda
#endif

You must also patch the following files:

• bsd/i386.make
• bsd/mdutil.c
• bsd/updatelink1
  

The diffs are available at http://gist.github.com/255188 and you can patch the files by doing:

patch -p1 bsd/i386.make < i386_make.diff
patch -p1 bsd/mdutil.c < mdutil_c.diff
patch -p1 bsd/updatelink1 < updatelink1.diff

EDIT: This may not work as these patches were not taken from a vanilla g03. Use them as a way to fix problems you may face but don't expect them to work out of the box. I will have a look at g09 and release better patches for it.

Then just type:

./compile.sh

If, at any time, you wish just to link the already compiled files that may have failed linkage, replace bsd/bldg03 all with bsd/bldg03 linkrest.

Changes made to the Makefile will put the default compilation, hence the omission when calling bldg03.

If you need professional support regarding this or other issues regarding compilation of scientific codes, you can contact me at http://www.tmarques.com/contact/ - I am an independent contractor in the area of Linux/Unix consulting services and I work locally and remotely.