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Nothing so grandiose I'm afraid. Just trying to efficiently (yes, this is actually efficient compared to other methods!) and accurately model van der Waals physics at the nano-scale.

For those with access to a university library you can read the basic theory:
http://prb.aps.org/abstract/PRB/v84/i24/e241108

Tim
If you're doing this for work, you might want to take a look at the Intel Math Kernel Library. It's not exactly cheap, at $400 per developer, but redist is free. Some of the PhD people where I work use it, and say it's really good. (We use it for structural analysis and design of buildings.) It's available for Linux and Windows. It supports both in-core and out-of-core solving, and you can download a trial version for free to see if it has the features you need. But if you can't get your work to pay for it, it's probably a no-go due to its price.
If you can't split the matrices them self, maybe dividing them per (set of) components helps.

For example split the base 3x3 over 3 executable's all holding one row of that base matrix inside their own major matrix. Then ether use a 4th exe or make one 'master' to fetch the components from all 3 sources per element when needed.

Also is there a valid reason for supporting 32bit? Because even the multiple exe's approach needs a 64bit os in the end to be useful. So it seems a lot of overhead just for having a 32bit exe. And using a native 64bit executable probably results in better performance with the large float types you are using.

On the other side if you set up the communication between exe's to use tcp/ip (localhost) you potentially open the door to a primitive cluster implementation Smile This would also solve running out of physical memory (even on a 64 bit os).
Hi guys,

Just tolet you know I'm actually away at Brickvention right now so any lack of response is lack of access. Thank you all so much for your help. I'll respond properly when I get a chance.

Tim
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