Benchmarking PM7 / PM7-MD for up to 16 processor cores / threads per job
Chaban Vitaly · Figshare · 2016
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.