HPC - 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.

Installing and Upgrading Simple Machines Forum 2.0

Uncompress the 2.0-install package then the 2.0-upgrade package.
Change line number 25 on install.php, as there's a version error in the script, to:

$GLOBALS['current_smf_version'] = '2.0 RC1.2';

Change that following line on upgrade.php to RC1.2 from RC1-1:

define('SMF_VERSION', '2.0 RC1.2');

Then chmod the files:

chmod 777 attachments/ avatars/ cache/ Packages/ Packages/installed.list Smileys Themes agreement.txt Settings.php Settings_bak.php

Ideally, from a security standpoint, one should only do chmod 755 for directories and 644 for the user running the apache server, typically called "apache".
One can selectively set permissions this way using the following commands:

find /dir/to/chmod/all/dirs -type d -exec chmod 755 {} \; # recursively changing dir permissions, ';' is very important

Run the install.php file to setup the settings file, remember to choose UTF-8 for the database if you're using it and then stop the installation procedure. Use the repair_settings.php file before doing the upgrade. Some paths need to be fixed or there will be some errors which may make the upgrade unable to complete.

Reload the upgrade script when you see this error:

Error!
Duplicate entry '0' for key 1

As it doesn't seem to be important. Consulted with SMF developers before proceeding. The upgrade process should proceed from where it left off and no data should be lost.

If you're testing out the new installation in a different directory, go to the admin area and update all the paths of custom themes. Repair settings doesn't do this and the install can be made unworkable when installing mods in a test installation.