[Octopus-users] Any tips for big systems (protein)?

[Nicola Spallanzani]

Cheng. W wrote:
> What I am very curious is that the memory usage seems to be very huge, 

yes, the main problem for a big system is the memory usage.


> I found the memory usage depend on the Boxshape and radius,  The radius 
> is the minimum (16.) I can use, otherwise there are warning messages 
> that some atoms are out of the radius if the radius are set smaller than 
> 16.  I am testing other boxshape and see what happened.

In your input file:
BoxShape = minimum
radius   = 16

are you sure to use the minimum boxshape?
I don't understand how you can have those warning messages.
I suggest you to post the input, output and error files.


Cheers,
Nicola