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

Ignacio Rodriguez Fernandez irf at soton.ac.uk
Sat Jun 18 15:29:20 CEST 2005

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?

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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