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

[Ignacio Rodriguez Fernandez]

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