Questions tagged [high-performance-computing]
Questions concerning high performance computing (HPC) as it relates to matter modeling.
4
questions with no upvoted or accepted answers
9
votes
0answers
59 views
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
votes
0answers
66 views
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
votes
0answers
51 views
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 ...
4
votes
0answers
84 views
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 ...
