[gmx-users] Too much Flops for Lennard-Jones

[David]

On Sat, 2005-06-18 at 14:29 +0100, Ignacio Rodriguez Fernandez wrote:
> Dear users:
> 
> During a molecular dynamics run, mdrun's output tells me that the LJ
> computing takes over 96% of the computer Flops, even when I set rcoulomb
> and rvdw to zero.
> 
> I don't need LJ nor coulomb nor Van der Waals potential so, is there any way
> to take full advantage of my computing power?
don't look at the percentage, look at ps/day.
set all charges to zero and all LJ params.
> 
> 
> 
> --
> Ignacio Rodriguez Fernandez
> 
> Computational Engineering & Design Research Group
> School of Engineering Sciences
> University of Southampton
> Southampton SO17 1BJ
> United Kingdom
> 
> Location: Building 25, room 1035
> Phone: +44 (0) 23 8059 3637
> email: irf at soton.ac.uk
> 
> 
> 
> 
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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