Re: [gmx-users] Pme on gpu performance

Szilárd, Version 4.6, GPU without OpenMM sounds fantastic. I am very excited! I was having trouble getting simulations to work equivalently well on the GPU as CPU because of having to make different choices with cutoffs and mainly not being able to use the V-rescale thermostat. -Matt On Sun,

[gmx-users] System heating up during MD run? (Implicit solvent)

I've been having problems getting implicit solvent systems (which are probably fairly experiment still in gromacs) to work correctly. I've been modelling a protein of about 11000 atoms with hydrogens in a 2 ns simulation. By the end of the simulation, the temperature has risen from 300 K to 496

Re: [gmx-users] Gromacs-GPU with an Nvidia GeForce GTX 580 error?

, 2011 at 10:24 PM, Matt Larson larsonma...@gmail.com wrote: I am having an error trying to use a compiled mdrun-gpu on my GPU setup here: Fatal error: The selected GPU (#0, GeForce GTX 580) is not supported by Gromacs! Most probably you have a low-end GPU which would not perform well, or new

[gmx-users] Gromacs-GPU with an Nvidia GeForce GTX 580 error?

been run with gromacs. Should I use the force-device option to use GTX 580, or is there a reason that gromacs doesn't think it has support for this GTX 580 card? Thanks much, Matt Larson -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users

Re: [gmx-users] Gromacs: Cloud Vs. Boinc Server?

. -Matt Larson On Wed, Oct 12, 2011 at 9:54 AM, Szilárd Páll szilard.p...@cbr.su.se wrote: Dear Stephan, Radeons work as well.  You can put a 3-4 GPU board together with the highest end AMD or Intel chip for 3K, plus 16G RAM if you look around for a day or two, but the cooling is the main