Dear gromacs users,
I am studying a system of molten acetamide in GROMACS-2018.3. I
have run EM and then NPT equilibration of 5 ns. Here-under, everything is
fine but when I try to run a 50 ns NPT production run the following error
occurs :
There is no domain decomposition for 56 ranks
Hi,
Unless you are studying large systems ( 10e6 atoms ) do as Carsten suggests.
Get a good Intel or AMD 8 core and the best GPU you can afford. Don’t worry
too much about the speed of the CPU either. 3.2 Ghz is fine.
p
> On Jun 9, 2019, at 6:43 AM, Kutzner, Carsten wrote:
>
> Hi,
>
>
Hi,
don’t spend all your money on a CPU - for high GROMACS performance
the GPU is as important. I would recommend to add an RTX 2070/80 GPU
to the workstation, and get a cheaper CPU. This will most likely
give you a significantly higher GROMACS performance.
See https://arxiv.org/abs/1903.05918
