Publication | Closed Access
Implementation of an electronic structure program system on the CYBER 205
150
Citations
12
References
1985
Year
Scf ‐GradientEngineeringElectronic Design AutomationSoftware SystemsCgto Integral EvaluationComputer ArchitectureElectronic DesignSoftware EngineeringSystem-level DesignHigh Performance ComputingAdvanced DesignSupercomputer ArchitectureCyber 205Computer DesignComputing SystemsSystems EngineeringParallel ComputingTechnology Co-optimizationNext Generation ComputingComputer EngineeringComputer ScienceSoftware DesignExascale ComputingParallel ProgrammingIndustrial InformaticsSystem Software
Abstract The CGTO integral evaluation, SCF , SCF ‐gradient, integral transformation, and MR ‐ CI ( SD ) steps of the COLUMBUS system of programs have been adapted for the CYBER 205. A description is given of our efforts and the partly heavy modifications necessary to exploit the potential of this supercomputer and to avoid its shortcomings. Typical timings are reported, vector and scalar performance are compared.
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