Installing Gaussian 2003 ( g03 )

Message

aodh · Post by **aodh** » Tue Nov 23, 2004 4:23 am

While I have been running Gentoo for a year or more now, I now need to install some commercial software for research needs. The software is gaussian 2003, or g03. I have successfully compiled the software using the portland group compiler. However, the sofware seems to not run and gives segfaults on various test programs. Does anyone have any experience installing this software on non-supported distributions? I am thinking of forcing gcc and glibc to the same version as used in Suse 9.1. I do not know how successful this would be with gentoo.

speed_bump · Post by **speed_bump** » Wed Nov 24, 2004 12:16 am

I have worked with G03 quite a bit. It's touchy to say the least. I have seen it compile and apparently run on Gentoo, but this was over a year ago, so I'm not sure what glibc changes have happened.

The first thing I'd try is turning off all of the optimizations. In particular, the build will default to generating PIV instructions. This will break if you're not running on a PIV. If you're not buidling on a PIV you have two choices:

1) there's a build flag that changes this (bsd/bldg03 ia32p3 -- I think ...)
2) Comment out the Vector4 directive in the makefile (bsd/i386.make)

I'd try those things first.

B.marc · Post by **B.marc** » Tue Jan 17, 2006 11:10 am

Hi,

we want to use Gaussion 03 at my institute, too (university bought source code). I want to convince my colleague to use Gentoo as operating system and I think I can do this really easy, if I can tell him how to install it. So did you managed to install g03? If yes, can you give me usefull hints about compiler, options, etc? I d'ont have a lot of experience with compiling source (beside using portage since about a year).

Thanks in advance
Marc

widu · Post by **widu** » Tue Jan 17, 2006 12:26 pm

Hi,
I'm working with g03 too. our working group has got only the g03 binarys, but these are working flawless on a gentoo machine.
widu

didl · Post by **didl** » Tue Jan 17, 2006 5:03 pm

Sorry to hear about your trouble compiling g03 on gentoo.

Unfortunately, the gaussian folks have very recently rejected to work
with the scientific devs toward supporting gaussian on gentoo.
Since personally I only use gamess and mpqc (for which ebuilds are
in portage btw) I can't comment at all on g03 and hope you will
succeed in compiling it.

B.marc · Post by **B.marc** » Wed Jan 18, 2006 8:11 am

didl wrote:Sorry to hear about your trouble compiling g03 on gentoo.

Unfortunately, the gaussian folks have very recently rejected to work
with the scientific devs toward supporting gaussian on gentoo.
Since personally I only use gamess and mpqc (for which ebuilds are
in portage btw) I can't comment at all on g03 and hope you will
succeed in compiling it.

I will tell my colleague, who wants to use g03, about gamess and mpqc, but he uses an older version of gaussian and is used to it.
Anyway, thanks for the tip.

Marc

B.marc · Post by **B.marc** » Mon Apr 10, 2006 2:49 pm

didl wrote:I can't comment at all on g03 and hope you will succeed in compiling it.

After a long time I finally got my hands on the new PC for Gaussian. After some problems I managed to compile it on a Gentoo AMD64 system.

Marc

B.marc · Post by **B.marc** » Fri Aug 04, 2006 12:53 pm

I forgot to post some help for anyone, who tries to install Gaussian 03 (C02). The script "bsd/cachesize" has an error. It should look like this:

Code: Select all

#!/bin/csh -f
grep "cache size" /proc/cpuinfo | uniq | tr -d "[:alpha:][:punct:]"

I used as Fortran compiler pgi 6.1-3 instead of the suggested pgi 5.1-6, which did not work on my dual processor board with two opterons.

Regards
Marc