[gmx-developers] FMM in GMX-5.x

Smart Eagle wangykoo at gmail.com
Thu Aug 14 20:48:04 CEST 2014

    I just notice that GMX have plan to implement FMM in to GMX to calculate long-term forces for MD. You know PME will suffer FFT NxN all communactiom problems and FMM seemly can scale much better than FME. Indeed there have been a progrom called MODYLAS which have implement FMM to MD (J. Chem. Theory Comput. 2013, 9, 3201−3209‍). 
    I just want to know therotically, which is larger between FMM and PME for the time cost of long-term forces calculation in one MD steps in one nodes ? (means the basic calculation load for each method without consideration of communications between nodes). ‍‍‍

cheers up
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