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. Author manuscript; available in PMC: 2015 Oct 26.
Published in final edited form as: J Chem Theory Comput. 2014 Feb 28;10(4):1638–1651. doi: 10.1021/ct401096t

Table 2.

Absolute timings (in seconds) and number of cores used (in parentheses) for the PCG and JI/DIIS parallel solvers in our implementation (TINKER HP).

System PCG JI/DIIS
S1 0.45 (128) 0.44 (128)
S2 0.50 (192) 0.47 (192)
S3 0.92 (512) 0.88 (512)