[gmx-users] time effect of including PME calculation
spoel at xray.bmc.uu.se
Sun Jun 5 19:02:59 CEST 2005
On Sun, 2005-06-05 at 12:11 -0400, Kai Zhuang wrote:
> hi all,
> I ran a system without PME and pressure coupling, 4 days or so.
> I am currently computing the exact same system with PME calculation
> and pressure coupling included, it's the 7th day now and i'm a little
> ansy as about when is it going to end and/or if i did something wrong.
> how much is the generaly increase of run-time due to including PME?
A factor of 2-3, but here you change the pressure coupling. It is
therefore interesting to check the density in both simulations.
> the mdp file addition is:
> coulombtype = PME
> fourierspacing = 0.10
> pme_order = 6
> ewald_rtol = 1e-5
> ; Pressure coupling
> Pcoupl = berendsen
> Pcoupltype = isotropic
> tau-p = 1.0
> compressibility = 4.5e-5
> ref-p = 1.0
> all the rest i left the same as before.
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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