Computational chemistry on commodity-type computers.
A number of inexpensive computers were benchmarked with the ab initio program Gaussian 94, using both small standard test jobs and larger density functional (DFT) calculations. Several varieties of Pentium (x86) and Alpha CPU based systems were tested. Most of them were running under the open source code operating system Linux. They were compared with several workstations and supercomputers. The most powerful of today's commodity-type processors surpassed current supercomputers in speed. The choice of compilers and compilation options was often found to have a larger influence on job CPU times than details of the hardware. Especially on the x86 type machines, the jobs always ran faster the less memory (RAM) they were given. The fastest machine on a per-CPU basis was an Alpha/Linux system. For the DFT calculation, it was close to twice as fast as a Cray J90 supercomputer.
Nicklaus
M C
MC
Laboratory of Medicinal Chemistry, National Cancer Institute, National Institutes of Health (NIH), Bethesda, Maryland 20892-4255, USA.
Williams
R W
RW
Bienfait
B
B
Billings
E S
ES
Hodoscek
M
M
D002621:Chemistry / Q000295:instrumentation / Q000379:methods*; D008838:Microcomputers; D012984:Software