[gmx-developers] Regd. Electrostatic calc. time

Anjan Raghunathan araghuna at uiuc.edu
Fri Aug 8 04:30:37 CEST 2003

   I'd like to know if there are any particular optimizing flags or code that were involved in calculating the electrostatic code, particularly PME in gromacs.
   The reason I as k this is because I have written a patch that could use Fast Multipole Method to calculate the electrostatic interaction. Though theoretically is supposed to calculate the interaction(electrostatic) faster(than PME), it seems top be nearly 15 times slower than PME(for approx. 10^4 particles). Any suggestions on how to optimize this for gromacs; while compiling(some flags) or even using some optimised code from gromacs?


Anjan V. Raghunathan
Graduate Research Assistant
Computational Electronics Group
3213 Beckman Institute,
Univ. of Illinois at Urbana-Champaign.

E-mail:araghuna at uiuc.edu 
Off: 217-244-1964
Res: 217-355-5418

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