[gmx-users] GROMACS Parallel Runs

[Sunny]

Hi Carsten,

Setting fourier_nx to a larger number does work.

Thanks.

Sunny

>From: Carsten Kutzner <ckutzne at gwdg.de>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] GROMACS Parallel Runs
>Date: Mon, 02 Oct 2006 11:06:49 +0200
>
>Hi,
>
>the current version of gmx requires at least pme_order/2 grid points per 
>processor
>for the x-dimension of the pme grid. With pme_order=4 and fourier_nx=64 you 
>end up with
>only one grid point per processor. On 64 CPUs you would have to set 
>fourier_nx to 128
>then (or alternatively choose a smaller fourierspacing). These settings are 
>not
>useful for 32 or less CPUs though, because they would unnecessarily slow 
>down your
>calculation.
>
>Hope that helps,
>   Carsten
>
>

_________________________________________________________________
Be seen and heard with Windows Live Messenger and Microsoft LifeCams 
http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://www.microsoft.com/hardware/digitalcommunication/default.mspx?locale=en-us&source=hmtagline