Author Topic: ldos best setup  (Read 2559 times)

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Offline esp

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ldos best setup
« on: September 14, 2012, 21:39 »
I need to know what is the best setup for doing lddos calculations on graphene devices ... more nodes? serial? more memory? 51 k points instead of 101?  it takes forever to run this calc and i need to speed it up ... hard to be productive ... i have a choice between different machines with different specs ..

it takes something like 12 hours for -3 to 3eV in increments of 0.2, at only one bias cfg
« Last Edit: September 14, 2012, 21:47 by esp »

Offline Anders Blom

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Re: ldos best setup
« Reply #1 on: September 15, 2012, 00:31 »
The systems I have done this on before have been cases with 3x3 k-points, so it hasn't been a real problem to me. But I can see 10 k-points changes things a lot.

The calculation time should be virtually linear in number of nodes, so that would be one way. And, inversely, it's also linear in k-points. So reducing k-points by 2 and nodes by 10, you should have a 20x speedup (give or take). Also, maybe you don't need such high resolution or long energy range.