Benchmarks of the PC-UNIX computer with electronic structure calculation

Jen-Shiang Yu, Chin Hui Yu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Several ab initio and density functional theory computations were performed on PC-UNIX machines with the GAUSSIAN 94 program to compare the utilized central processing unit (CPU) time with workstations and supercomputers. The performance of the Intel PentiumPro 200 CPU was about half to one-fifth the speed of high-level workstations for most types of computations. Utilizing the RAM DISK feature developed in the Linux operating system, we assigned the scratch files to be processed in the main memory; the total CPU utilization of small jobs, such as Hartree - Fock calculations, showed little difference from the calculation where the scratch files were processed in the magnetic disk. The result indicates that the I/O architecture of the PC is not the main bottleneck for nongigantic computation. Using a PC with Intel PentiumPro 200 CPU to run the electronic structure calculation can be at worst 12 times slower than using a fast superscalar model, such as the SGI PowerChallenge R8000, while processing the geometry optimization for formyl cyanide at the MP2/6-311G ** level of theory. Nevertheless, PCs finish the jobs within reasonable time for the majority of the tested cases. Considering the ratio of price - performance, the PC is an attractive alternative platform for certain types of electronic structure calculations.

Original languageEnglish
Pages (from-to)1111-1114
Number of pages4
JournalJournal of Chemical Information and Computer Sciences
Issue number6
StatePublished - 1 Jan 1997

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