You are the

visitor since announcement.

Authors:
Yu, Jen-Shiang K. and Prof. Yu, Chin-Hui
Theoretical Chemistry Lab, Department of Chemistry,
National Tsing Hua University, Hsinchu 300, TAIWAN.

BRIEF INTRODUCTION

This benchmark of GAUSSIAN 98 (revision A.11) aims for the comparisons of computer architectural variations, as well as the impact of different Fortran compilers (PGI Fortran pgf77 v.s. Intel Fortran compiler ifc) and numerical libraries (BLAS v.s. ATLAS). All the test files are supplied in the GAUSSIAN 98 package. In the following calculations, only one single CPU is occupied even though some machines are equipped with dual processors.
The ATLAS library versions tested are version 3.2.1 for AMD Athlons, and version 3.3.7D for Intel Pentium 4.

For further details, please refer to our publication in J. Chem. Inf. Comput. Sci., 42, 673-681, 2002.

TABLE SECTION

(Tables have been cleaned up so all browsers should work fine.)

Table 1: System configuration (I)-- The AMD Athlons
Table 2: System configuration (II)-- The Intel P4, as well as Alpha and SGI workstations
Table 3: Description of GAUSSIAN 98 Test Jobs
Table 4: Benchmark results of single-Athlon's
Table 5: Benchmark results of single-AthlonXP(continued) and dual-AthlonXP
Table 6: Benchmark results of dual-Athlon's
Table 7: Benchmark results of P4, Alphas and SGI
Table 8: Correlation between SpecFP2000 and Performance of Gaussian 98

CONCLUSION

The GAUSSIAN 98 demands high memory bandwidths. So get as fast chipsets as possible.
The ATLAS library can either accelerate the execution speed, or decrease the geometrical optimization steps with a few precision differences. But the improvement is more obvious for post-Hartree-Fock calculations.
The Intel Fortran Compiler is able to further optimize the binary of GAUSSIAN 98 compared to PGI Fortran, and invaribly provide speed-up for AMD Athlons.
The SSE2 instruction sets of Intel Pentium 4 is beneficial for double-precision floating-point calculations. However, currently only Intel Fortran Compiler can activate this.

REMARKS

NO source codes of GAUSSIAN 98 are modified except the makefile.

The constraint of scratch file is 2GB in size.