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16 votes
Accepted

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

As other answers have mentioned, it depends a lot on the workload and the availability of GPU-acceleration for the codes you use (or write). In principal, there are multiple platforms, but in ...
Geoff Hutchison's user avatar
16 votes

I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?

Numerical Feynman integrals I wrote a software to "exact quantum dynamics" calculations, meaning that given a density matrix of a system under the influence of noise at one point in time, ...
Nike Dattani - No Free Time's user avatar
14 votes

What does ns/day mean in high-performance computing?

ns/day refers to the number of nanoseconds (ns) of simulation (referring to the variable time...
Hebo's user avatar
  • 1,675
12 votes

What does ns/day mean in high-performance computing?

I am providing only a basic overview of this process and so to get a complete idea of what is happening, please refer to published literature. During MD simulations, one is generally interested in how ...
PBH's user avatar
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12 votes

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

It depends a lot on your application. All problems can be solved on a CPU, some problems can be solved much faster on a GPU. One thing to consider is the effort required to write your code. If you'...
taciteloquence's user avatar
12 votes

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

I can't say much about the popularity of GPUs in practical calculations. From a development point of view the speedups that can be expected from GPUs in plane-wave DFT are only moderate, probably ...
Michael F. Herbst's user avatar
12 votes

I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?

First principles simulations When simulating chemicals or materials with quantum mechanical methods, it is common to require at least FP64 precision in order to get reliable results. One reason for ...
Phil Hasnip's user avatar
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11 votes

I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?

Classical Molecular Dynamics I have been using the LAMMPS classical molecular dynamics package and several GPU computational codes written by myself for my research activities. While working, I have ...
PBH's user avatar
  • 2,653
11 votes

I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?

Forcefield-based Molecular Dynamics (Molecular Mechanics) It is common for molecular dynamics programs have the option of using mixed precision approaches on GPUs. This means that the many individual ...
dwhswenson's user avatar
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11 votes

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

Generally, CPUs give you the best bang for buck. While GPUs are promising, support for them is lacking in many codes. Moreover, even if some codes do support GPUs, the speedups are embarassingly small....
Susi Lehtola's user avatar
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10 votes

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

While I can't comment on concrete speed-ups as I'm not very familiar with GPU programming itself, I would like to point out that most of the computing time is spent in FFT and GEMM (matrix matrix ...
Fuzzy's user avatar
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9 votes

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

I experienced[1] about 5-10 times speedup with GPU accelerated Quantum Espresso on Tesla V100 32 Gb compared with Intel Core i7 9700K processor with 8 cores and 32 Gb RAM. The above mentioned system's ...
user36313's user avatar
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9 votes
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Command to run QE-GPU

Have you already tried the Pw_forum? I do not use QE and so cannot directly answer your question. However, I'd say that this is one of those things where you are better off finding either a tutorial (...
PBH's user avatar
  • 2,653
6 votes

What does ns/day mean in high-performance computing?

ns/day measures the number of nanoseconds of the system's dynamics that can be simulated in 1 day of computing. hours/ns measures the number of hours of computing required to simulate 1 nanosecond of ...
Nike Dattani - No Free Time's user avatar
6 votes
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How to simulate a furnace computationally

This sounds like a very standard problem for multiphysics applications. The oven is comprised of a heating element, insulation, and argon gas inside it. You will have both radiative and convective ...
Susi Lehtola's user avatar
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5 votes
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What is the status of graphics processing units in plane-wave DFT?

I recently installed VASP GPU version provided by NVIDIA (here's the installation tutorial) on my machine that has an RTX 2080 Ti GPU. GPU version was announced for ...
Achintha Ihalage's user avatar
5 votes
Accepted

Running Quantum ESPRESSO on a GPU in Windows

I'm not a Quantum Espresso expert, but I'll try to answer this as best I can. There are two aspects to this answer: 1) whether you have a GPU-enabled version of Quantum Espresso; and 2) whether you ...
Phil Hasnip's user avatar
  • 7,347
3 votes
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LAMMPS input card in an NVIDIA GPU

This was answered on the matsci LAMMPS forum by Axel Kohlmeyer. To summarize, there is a known bug (still unresolved as of 7/28/2021) that leads to a corrupted neighbor list when using GPUs in ...
2 votes
Accepted

How to "Fill the CPU with OpenMP threads" to run QE-GPU

With the help of the PW forum and after digging a bit, I have gained some understanding of what went wrong. My job had "way too many processes spanning way too many threads for a single node.&...
ansonthms's user avatar
  • 971
2 votes

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

So long as your calculations are parallelizable, using GPU's should provide significant speedup over just using CPU's alone. Nvidia last week at their GTC conference announced their new A100 GPU, ...
Peter Morgan's user avatar
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