Re: [gmx-users] GPU slower than I7

Thanks Roland. I will do a newer test using the fourier spacing equal to 0.11. However, about the performance of GPU versus CPU (mpi) let me try to explain it better: The simulation using gromacs with GPU started and finished: Started mdrun on node 0 Wed Oct 20 09:52:09 2010 Finished mdrun on nod

Re: [gmx-users] GPU slower than I7

On Thu, Oct 21, 2010 at 3:18 PM, Renato Freitas wrote: > Hi gromacs users, > > I have installed the lastest version of gromacs (4.5.1) in an i7 980X > (6 cores or 12 with HT on; 3.3 GHz) with 12GB of RAM and compiled its > mpi version. Also I compiled the GPU-accelerated > version of gromacs. The

Re: [gmx-users] GPU CUDA version does not support improper dihedrals?

Hi, We discussed this a bit off-list, and just figured it would be good to include the conclusions here too so people find it if they search the archives. First, we definitely support all improper torsions of periodic form, such as those in amber, charmm, and opls in OpenMM too, while Gromos us

RE: [gmx-users] GPU GROMACS

Hi, OpenMM can do pbc and it can simulate molecules, so it can also simulate solvents. Berk > Date: Wed, 3 Mar 2010 10:52:54 -0500 > From: j...@drugdiscoveryathome.com > To: gmx-users@gromacs.org > Subject: [gmx-users] GPU GROMACS > > Is anyone working on a build GROMACS with CUDA other than

Re: [gmx-users] GPU calculation of GROMACS in Windows System

li ming wrote: Hi! all: I am informed in OPENMM website that the OPENMM can accelerate GPU calculation of GROMACS in Windows System. How can I apply this method to my study? Any ideas will be welcomed!!! Probably you can't incorporate it in any conventional MD study. See the supported fea

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