Questions tagged [high-performance-computing]
Questions concerning high performance computing (HPC) as it relates to matter modeling.
25
questions
7
votes
1answer
241 views
Is it possible to do TD-DFT/6-31G+(d,p) calculations on a laptop?
In the recent publication:
"Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds",
the author claimed to have used ...
8
votes
2answers
57 views
Citizen science projects in Matter Modeling
According to Wikipedia,
Volunteer computing is a type of distributed computing in which people donate their computers' unused resources to a research-oriented project
An example of a volunteer ...
5
votes
0answers
52 views
Parallel algorithms on unstructured closed graphs [closed]
Some of the work I do in the study of discrete dislocation dynamics (a branch of materials modeling) involves topological changes on a graph: changes in the connectivity of nodes, as well as deletion ...
3
votes
1answer
37 views
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 ...
6
votes
0answers
41 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 ...
3
votes
0answers
43 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 ...
9
votes
1answer
346 views
Supercomputers around the world, which allow access for researchers outside the country
In a previous question it has been shown the computation capabilities of the countries all over the world. However, if I didn't miss something, the use of such supercomputers is limited to researchers ...
7
votes
0answers
46 views
Which schedulers are compatible with a virtual machine?
I have an old TORQUE cluster (out of support) with 4 nodes running on Cent OS 6 and I am having trouble using the latest versions of Matter Modelling software. I recently came across Quantum Mobile ...
8
votes
1answer
68 views
Analog computing in matter modeling today: Any applications?
When we think about computers and computing today, almost invariably we think about digital computers, the ever-present objects today. But reading this question in the Chemistry stackexchange, How are ...
36
votes
14answers
5k views
Supercomputers around the world!
For a matter modelling person, the most valuable resource is computing power. For many of us, computing power at hand limits the scale of problems we can solve. There are many national supercomputing ...
13
votes
1answer
102 views
What is the speed/time required for DFT simulations?
I am currently designing a toy model to calculate an interatomic potential (for an infinite repeating lattice) this toy model needs to scale and perform better than DFT simulations. But sadly I have ...
58
votes
6answers
7k views
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
Some time ago I've read this news article, Mathematicians Discover the Perfect Way to Multiply, reporting a discovery published in 2019, where Harvey and Hoeven[1] found a algorithm able to execute ...
14
votes
1answer
165 views
Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?
I've found a page dedicated to quantum chemistry packages benchmarks, on GitHub, qmspeedtest. But most results there are several years old, and so probably outdated. Is there some place where we can ...
22
votes
8answers
3k views
Which Linux distribution is best for Matter Modeling?
In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...
14
votes
2answers
259 views
Materials Modeling with Raspberry Pi?
Does anyone have any knowledge or direction for creating a homemade Beowolf cluster for materials modeling?I would like to be able to run my own "hobby" simulations at home, so a low energy, ...
13
votes
2answers
176 views
Running Quantum ESPRESSO calculations in Google Colab
So one big problem I experience in doing calculations with Quantum ESPRESSO is that many calculations require a lot of computing power: you need large RAM capacities and powerful processors especially ...
12
votes
1answer
248 views
Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?
The codes for quantum mechanical calculations make heavy use of linear algebra, and it seems most of them delegate this task to time-tested and highly optimized libraries, instead of trying to deploy ...
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 ...
15
votes
3answers
135 views
Job scheduler alternatives
The power of computation required to perform a DFT calculation increases with the size of the system. Therefore, for some systems, is mandatory to use high-performance-computers, clusters, and grids. ...
11
votes
1answer
54 views
Parallelization levels on Quantum ESPRESSO
Quantum ESPRESSO presents several levels of parallelization, including worlds, images, polls, and so on. However, there is a very intricate (and not clear to me) relationship between k-point sampling, ...
10
votes
1answer
67 views
When running DFT on Q-Chem with an HPC cluster, why is parallelization with OpenMP faster than with MPI?
How to maximize the efficiency/time-to-solution of the calculations in Q-Chem on HPC clusters?
MPI parallelization is supposed to improve time-to-solution as compared to OpenMP. The system I tested ...
16
votes
1answer
95 views
What are typical RPA capabilities of plane-wave codes?
Plenty of standard plane-wave codes are able to compute correlation energies on top of DFT solutions using the random-phase approximation (RPA). I was wondering what the typical capabilities are in ...
7
votes
3answers
155 views
What programs can do electron integrals and SCF calculations with more than one CPU?
Similar to this question which asks for each answer to provide one software that can do CASSCF: I am interested in software that can do integrals, SCF (Hartree-Fock), and the integral transformation, ...
10
votes
2answers
112 views
Why is Q-Chem producing a parallel efficiency greater than 1?
The efficiency $E$ of a parallel calculation is defined as
\begin{align}
E &= \frac{S}{N}, & S &= \frac{T_1}{T_N},
\end{align}
where $S$ is the speedup and $N$ is the number of workers, ...
18
votes
1answer
67 views
Are there any High-Throughput studies that aim to discover High Tc superconductors?
High-Throughput materials modeling based on Density Functional Theory has become very popular recently. If, for example, we search "High-Throughput Perovskites" in Google Scholar, we get over ~14,000 ...
