QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: esp on September 8, 2012, 10:25

Title: method to reduce memory in ldos?
Post by: esp on September 8, 2012, 10:25

i had an ldos calc quit on a linux machine due to "memory error" .. so I am wondering, which settings can I tweak to reduce the memory usage?  it is the number of history steps that is causing it (i think i have it at 20)?  .. what can i try please?  the configuration has at least a few hundred atoms (graphene of length 12nm), so it takes over 12 hours to run, so i want to try to reduce time with trial and error

Title: Re: method to reduce memory in ldos?
Post by: Anders Blom on September 8, 2012, 14:48

Well, it depends where it runs out, if it's in the self-consistent loop or afterwards in the actual LDOS evaluation. History steps do make up some of the peak usage but is only relevant during the loop.