Computing for Quantum Chemistry

June 2005
The benchmark report (using Gaussian 03, test job # 397) is presented below:

In June 2005, the author was working at Stanford University and visited both AMD and Intel headoffices. I was priviledged to be one of the first computational chemists to test the performance of very new dual-core Opteron -based servers. Many thanks to Ed Gasiorowski (AMD) and Mike Fay (Colfax International) for providing the computer hardware for my benchmark work.

For these tests:

• 1-CPU tests were executed with the other processor(s) idle;
• the same amount of RAM was allocated for the test job (300 MB);
• the IA32L-G03 binary (Revision C.01, from Gaussian, Inc.) was used for the Intel Xeon and AMD Athlon MP computers and the 64-bit Opteron AM64L-G03 binary (Revision C.02, from Gaussian Inc.) was used for the AMD Opteron workstation;
• the 64-bit SUSE Linux version 9.3 (2.6.11.4-20a-smp) was used for the Opteron server (the 64-bit version of RedHat Fedora Core 4 Linux (2.6.11-1.1369_FC4smp) is also suitable as an operating system); the 32-bit RedHat Linux version 9 (2.4.20-8smp) was used for the Intel Xeon and AMD Athlon MP servers;
• the unnecessary daemons and services were removed from RedHat / SUSE Linux installations. No further tuning of RedHat / SUSE Linux was performed.