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. Author manuscript; available in PMC: 2010 Mar 10.
Published in final edited form as: J Chem Theory Comput. 2009 Mar 10;5(3):627–640. doi: 10.1021/ct800397z

Figure 12.

Figure 12

Scalability of the UNRES MREMD code. The left panel shows speed up curves calculated for MREMD using an AphaServer supercomputer with all replicas running for the same number of steps between exchanges (dashed line) and an improved code with no synchronization and exchange based only on the number of steps performed by the first replica (solid line). The dotted line shows perfect 100% speed up. The right panel shows speed up curves calculated for MREMD with no synchronization using a Cray XT3 computer (solid line) and IBM BlueGene (dashed line) supercomputers. Two dotted lines show 75% and 100% speedup lines for reference.