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. Author manuscript; available in PMC: 2012 Aug 26.
Published in final edited form as: J Chem Theory Comput. 2011 Aug 26;7(10):3072–3082. doi: 10.1021/ct200360f

Figure 2.

Figure 2

Efficiency of parallelization of components of the Molecular Dynamics algorithms computed with OpenMP. The yellow line is the scaling of the SHAKE algorithm. The red line is the complete PME reciprocal sum. The blue line is only the Fast Fourier Transform of the PME reciprocal sum (f is forward and r reverse), and the green line is the scaling of the overall OpenMP code. See text for more details.