50,000 steps of MD with "identical" settings, to the best of my ability. The precision models used were "mixed" for the OpenMM CUDA platform and SPFP for pmemd.cuda. The only printouts that were done were a single trajectory write. OpenMM pmemd.cuda ------ ---------- steps | Total time (s) steps | Total time (s) -------------------------- -------------------------- 10,000 | 374.9797 10,000 | 86.58 5,000 | 375.5790 5,000 | 85.89 2,000 | 378.6431 2,000 | 85.96 1,000 | 384.0025 1,000 | 85.93 500 | 395.7065 500 | 86.34 250 | 417.7666 250 | 86.31 100 | 484.1631 100 | 87.03 50 | 597.1071 50 | 88.20 10 | 1478.6362 10 | 98.74 5 | 2677.9380* 5 | 109.40* 1 | 11431.2420* 1 | 199.20* * Extrapolated from 5000 steps