[gmx-users] DD cells - regd
rameshgromacs at gmail.com
Thu Jan 17 04:59:33 CET 2013
Dear Bogdan Costescu,
Thank you for your valuable suggestion.
On Mon, Jan 14, 2013 at 8:20 PM, Bogdan Costescu <bcostescu at gmail.com>wrote:
> On Sat, Jan 12, 2013 at 10:04 AM, ramesh cheerla
> <rameshgromacs at gmail.com> wrote:
> > This probably means your
> > constraint lengths are too long compared to the domain decomposition cell
> > size. Decrease the number of domain decomposition grid cells
> This gives another possible solution. You decrease the number of DD
> grid cells by reducing the numbers of cores on which mdrun runs. Or,
> for the same number of cores, you can control better the decomposition
> using the '-dd' option in case the constraints are aligned to one of
> the 3 main directions.
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