Benchmarking PM7 / PM7-MD for up to 16 processor cores / threads per job
收藏Figshare2016-01-04 更新2026-04-29 收录
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https://figshare.com/articles/dataset/Benchmarking_PM7_PM7_MD_for_up_to_16_processor_cores_threads_per_job/2059809
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These figures investigate scalability of PM7/PM7-MD (note that scalability of PM7-MD by 99% depends on the scalability of MOPAC2012 by James Stewart (Stewart Computational Chemistry).(a) Number of PM7-MD time-steps per hour vs. number of processor cores / number of threads.(b) Speed-up coefficient vs. number of processor cores / number of threads.Conclusion: A good scalability is observed up to 4 cores per job. From 4 to 8 cores, the observed performance increase is very poor. Beyond 8 cores, the performance of the code suffers clearly.
创建时间：
2016-01-04
