PC GAMESS benchmarks

Alex Granovsky presented the results of the PC GAMESS (version of Gamess US designed to work better on x86 architecture) benchmarks on new AMD Opteron and Intel Core2 processors. You can find them here.

The most important observations are:

• Intel CPUs are much faster,
• but AMDs scale better with number of cores.

BTW. You can find other interesting benchmark in the Performance section of the PC GAMESS website.

Tips for starting MacOSX apps

1. If you want to start a MacOSX applications from a terminal (or a shell script) you have to use the open command, i.e.: open /Application/Firefox.app (based on xahlee.org)
2. If you need to write a wrapper starting a binary file (which is inside of a MacOSX app) with some options you can use following construction: HERE=`dirname $0`; $HERE/name.x -options The same construction is useful if you need to set some environment variables.
3. Sometimes is it necessary to have a location of an app, but apps can be place in a very strange places. MacOSX binaries are located third level deep inside of an app, so the following command save location of an app in the TOPDIR variable: TOPDIR=`cd $HERE/../../../; pwd`

3D in Linux

There is a very interesting overview of present state (Nov 2007) of 3D graphic card drivers on Mitch Meyran's blog.

Two chemical links

This time two links to websites related to chemistry.

• The Supercomputing Institute from University of Minnesota prepared kit of Tutorials for Computational Chemistry and Physics Sciences.
• Vitalii Vanovschi created the website with many important chemical informations.