Questions tagged [graphical-processing-unit]

For questions about GPUs (graphical processing units) in the context of designing and performing material simulations.

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How to simulate a furnace computationally

I am trying to synthesize MoSe$_2$ crystals in a furnace with two temperature zones. The problem is that the oven is not very wide, so the temperature of the hottest zone influences the temperature of ...
18
votes
4answers
3k views

Should I buy a CPU or a GPU for doing calculations?

A few years ago there was a significant difference between CPUs and GPUs for performing calculations. It was quite clear when to go for a CPU or a GPU. Today there are GPUs with a very large number ...
19
votes
4answers
213 views

What is the status of graphics processing units in plane-wave DFT?

A few years back, I performed a few calculations of metallic slabs using VASP and the Atomic Simulation Environment (ASE). I'm by no means an expert, but I noticed that the calculations were very CPU ...