Questions tagged [high-performance-computing]

Questions concerning high performance computing (HPC) as it relates to matter modeling.

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Geometric optimization taking a long time. Are my convergence criteria too tight in CP2K?

I have been having trouble with the VIBRATIONAL_ANALYSIS routine. Namely, the routine keeps timing out. I am trying to find the vibrational modes of Pyridine in a non periodic system, as well as Mo2C ...
8
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VASP's NPAR and KPAR for parallelization

What's the best way for parallelization in VASP for periodic systems? In the documentation, it mostly explains it for the local computer and molecule calculation. Apparently, these explanations don't ...
7
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What's the largest system we can study based on “fundamental limits to computation”?

If we have a (classical) computer about the size of a room and if its computational power is only limited by fundamental limits to computation, what is the largest system we can study using different ...
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Which DMRG package has the easiest learning curve?

I've been meaning to learn how to use DMRG (density matrix renormalization group) for a long time. Which package has the easiest learning curve? I specifically mean it should be easy to actually learn ...