faq:speedup
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— | faq:speedup [2015/01/16 16:23] – adopted from a posting by Iain Bethune oschuett | ||
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+ | ====== How can I speedup my calculations? | ||
+ | There are a couple of areas to consider when you are interested in performance, | ||
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+ | ==== Physical parameters ==== | ||
+ | * choosing the cheapest representation of your system that gives correct results e.g. choosing an appropriate basis set (Gaussian), and also an appropriately sized plane-wave expansion (see [[howto: | ||
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+ | * SCF settings - choosing an appropriate convergence threshold, and diagonalization algorithm (or use OT for non-metallic systems for much greater performance, | ||
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+ | ==== Computational aspects ==== | ||
+ | * If you are running in parallel with MPI do some tests (on a shortened version of your problem) to determine how many CPU cores you can effectively use. As a rule-of-thumb, | ||
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+ | * Build the code with high compiler optimisation (e.g. '' | ||
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+ | * Build the code with the optional performance-critical libraries libsmm (in cp2k/ | ||
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+ | Before going to far down any of these areas, take a look at the timing report which is printed at the end of your CP2K job output. |
faq/speedup.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1