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Recent advances in PC-Linux systems for electronic structure computations by optimized compilers and numerical

Jen-Shiang K Yu1, Chin-Hui Yu

  • 1Department of Chemistry, National Tsing Hua University, Hsinchu 300, Taiwan.

Journal of Chemical Information and Computer Sciences
|June 28, 2002
PubMed
Summary
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Compiling GAUSSIAN 98 on PC-Linux systems shows that the Intel FORTRAN compiler (ifc) with the Automatically Tuned Linear Algebra Software (ATLAS) library offers the best performance. This combination enhances electronic structure calculations on both AMD and Intel CPUs.

Area of Science:

  • Computational Chemistry
  • High-Performance Computing

Background:

  • GAUSSIAN 98 is a widely used package for electronic structure research.
  • Optimizing computational performance is crucial for scientific research.

Purpose of the Study:

  • To evaluate the performance of GAUSSIAN 98 on various PC-Linux hardware configurations.
  • To compare the effectiveness of different FORTRAN compilers and linear algebra libraries.

Main Methods:

  • Compiling GAUSSIAN 98 on Linux systems with AMD and Intel CPUs.
  • Utilizing PGI FORTRAN (pgf77) and Intel FORTRAN (ifc) compilers with optimization options.
  • Linking with the standard BLAS library and the Automatically Tuned Linear Algebra Software (ATLAS) library.
  • Benchmarking using Hartree-Fock, density-functional theories, and MP2 calculations.

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Main Results:

  • The combination of Intel FORTRAN compiler (ifc) and ATLAS library yielded the best performance across all tested PC-Linux systems.
  • Intel FORTRAN consistently outperformed pgf77 on both AMD and Intel processors.
  • ATLAS library provided more significant performance gains for post-Hartree-Fock calculations.
  • Performance on a single CPU approached that of high-end workstations and supercomputers.

Conclusions:

  • The Intel FORTRAN compiler paired with the ATLAS library is recommended for optimizing GAUSSIAN 98 performance on PC-Linux environments.
  • This optimization strategy can significantly accelerate electronic structure research, making high-performance computing more accessible.