A CPU benchmark for protein crystallographic refinement.
The CPU time required to complete a cycle of restrained least-squares refinement of a protein structure from X-ray crystallographic data using the FORTRAN codes PROTIN and PROLSQ are reported for 48 different processors, ranging from single-user workstations to supercomputers. Sequential, vector, VLIW, multiprocessor, and RISC hardware architectures are compared using both a small and a large protein structure. Representative compile times for each hardware type are also given, and the improvement in run-time when coding for a specific hardware architecture considered. The benchmarks involve scalar integer and vector floating point arithmetic and are representative of the calculations performed in many scientific disciplines.
Bourne
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PE
Howard Hughes Medical Institute, Department of Biochemistry, Columbia University, New York, NY 10032.
Hendrickson
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WA
D003201:Computers; D008432:Mathematical Computing; D011381:Programming Languages; D011506:Proteins / Q000737:chemistry*; D012984:Software; D013997:Time Factors; D014961:X-Ray Diffraction
D011506:Proteins