82
votes
Accepted
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
What are the state-of-the-art algorithms for long-integer multiplication?
First let me address the point you raised about the schoolbook algorithm having $\mathcal{O}(n^2)$ scaling, by saying that ...
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33
votes
What is a good programming language for matter modeling?
Julia
The answers above allude to what some call the "two-language problem". In materials science it takes the form of writing your code in Fortran for speed, and writing an interface to it ...
- 646
33
votes
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
This $O(n\ln n)$ integer multiplication algorithm is a galactic algorithm, meaning that it won't be used despite being "of lower complexity" because it only becomes more efficient than ...
- 431
32
votes
What is a good programming language for matter modeling?
Fortran
A large part of materials modelling involves density functional theory and molecular mechanics. From this compilation of quantum chemistry software, the most widely used programming language ...
- 1,607
30
votes
Which Linux distribution is best for Matter Modeling?
There isn't a silver bullet for this, so in my humble opinion there isn't a "best" Linux distribution for this. Just as Kali is not "the best" for security and Scientific Linux is also not advertised ...
- 879
30
votes
How does the recent Chinese quantum supremacy claim compare with Google's?
"how honest is the Chinese claim of quantum supremacy?"
It's equally (or at least as) honest in comparison to Google's claim.
In a comment to this answer at Quantum Computing Stack Exchange,...
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27
votes
Accepted
Is ARM64 the next big thing?
It depends on what chips datacenters are using. If large data centers switch over to ARM-based processors, scientific computing will follow. Since most of our software is open source (or not far from ...
- 6,569
24
votes
What is a good programming language for matter modeling?
Julia
Okay, I have to add Julia.
Everyone is saying Fortran or Python, and I love them both, but they both have issues. Fortran is easy for a compiled language to write, but I still have ...
- 4,306
24
votes
What is a good programming language for matter modeling?
Python
@taciteloquence has already mentioned Python for data analysis and visualization, but let me add one more angle: automation.
Simulation nowadays often means high-throughput, automated ...
- 1,797
24
votes
What is a good programming language for matter modeling?
It depends on what you want to do
I'll go first. For context: I do mostly Monte Carlo simulations, especially quantum Monte Carlo. My work has focused on spin systems, using techniques like the ...
- 6,569
24
votes
Accepted
Supercomputers around the world
Canada: Compute Canada
Before Compute Canada (Antiquity)
Supercomputing in Canada began with several disparate groups:
1997: MACI (Multimedia Advanced Comp. Infrastructure) is formed from Alberta ...
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22
votes
Accepted
Materials Modeling with Raspberry Pi?
Raspberry Pi clusters are okay for studying networked systems and job schedulers, but bad for any real calculations. There are several problems: there's very little memory per CPU, the interconnect is ...
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22
votes
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
To take a slight detour, we can also look at the progress of matrix multiplication algorithms. As mentioned in a few comments here, standard matrix multiplication is $O(n^{3})$ and any exact method ...
- 15k
22
votes
Accepted
Are there critical mistakes to avoid when creating a workstation (32-128 cores)?
One mistake you already described is using virtualization. Nothing is more reliable than running your code directly on your hardware, without intermediaries (even when the virtualization software and ...
- 21.9k
20
votes
What is a good programming language for matter modeling?
It depends on what you want to do
I think one major question that needs to be asked is "What do you want to do?".
Develop new quantum chemistry codes? Use them more efficiently? Automate ...
- 621
20
votes
What is a good programming language for matter modeling?
It depends on what you want to do
It depends on what you want to do. As a couple of others have pointed out, many of the computer programs used in computational chemistry and theoretical solid state ...
- 898
20
votes
Supercomputers around the world
USA: Facilities funded by NSF
XSEDE (Extreme Science and Engineering Discovery Environment)
XSEDE (pronounced like "exceed") provides access to both computational resources and trainings on ...
- 6,569
19
votes
What is a good programming language for matter modeling?
Python
Python is definitely a good language for scientific calculation.
The syntax is very simple. It is not hard to implement some novel method and conduct preliminary tests.
The library is ...
- 3,751
19
votes
Accepted
Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?
The problem is that this is a highly volatile question. In order to meaningfully benchmark programs, you have to use the exact same compiler flags (may require heavy hacking) and use the same ...
- 17.6k
19
votes
Are there critical mistakes to avoid when creating a workstation (32-128 cores)?
"Are there critical mistakes to avoid when creating a matter modeling workstation (32-128 cores)?"
32-128 is quite a big range since at 128 you'd be limited to non-mainstream chips like the ...
- 33.1k
18
votes
Accepted
Are there any High-Throughput studies that aim to discover High Tc superconductors?
There are several such studies, particularly focusing on the machine-learning of critical temperatures.
"Machine learning modeling of superconducting critical temperature"
"An acceleration search ...
- 8,655
18
votes
Accepted
Which Linux distribution is best for Matter Modeling?
Fedora
Susi Lehtola's answer makes some good points, and I will elaborate on two of them:
The Linux distributions mentioned in your question, which cater to specific communities (e.g. Scientific ...
- 33.1k
18
votes
Which Linux distribution is best for Matter Modeling?
Ubuntu
For your workstation or laptop the best linux distribution is Ubuntu. Many of the recommendations here, like CentOS, are great for servers, but you might also have a laptop or desktop computer ...
- 6,569
18
votes
Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?
Can someone explain in detail the impact of any of the multiplication algorithms scaling better than N2, for some practical application?
An actual application is right in front of our eyes: digital ...
- 281
18
votes
Supercomputers around the world
United Kingdom (Great Britain)
ARCHER (Advanced Research Computing High End Resource)
ARCHER is as of today the UK's national supercomputing service, run by the EPCC (Edinburgh Parallel Computing ...
- 281
18
votes
Accepted
Should I connect 2-3 laptops to form a supercomputer?
"Would it be feasible to create my own small clusters from 2 or 3 laptops that I have and somehow get them to run in parallel so I will be able to execute DFT codes more efficiently."
It's ...
- 33.1k
17
votes
What is a good programming language for matter modeling?
Cython
There are currently two answers suggesting Python (by Paulie Bao and Greg). Python is a high-level, interpreted, dynamically typed, garbage collected, and general-purpose programming language. ...
- 1,700
17
votes
Accepted
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?
OpenBLAS is a free, open-source BLAS library that has fast support for even recent processors. (It is based on the earlier, famous GotoBLAS library which became obsolete years ago.) OpenBLAS is also ...
- 17.6k
17
votes
Supercomputers around the world
USA: Facilities funded by DOE
For USA, XSEDE was mentioned in [another answer](https://mattermodeling.stackexchange.com/a/1517/671). It is funded by the US National Science Foundation. There are also ...
- 4,656
17
votes
Is ARM64 the next big thing?
I'd expect that x86_64 will remain the architecture of choice for computing throughput for quite a while, and that there might even be a way to deliberately re-enable the Spectre/Meltdown ...
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Only top scored, non community-wiki answers of a minimum length are eligible