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Results tagged with high-performance-computing
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user 5
Questions concerning high performance computing (HPC).
10
votes
Accepted
How can I run my calculations on a remote server?
Almost all HPC servers use Linux. Therefore, in almost all cases, familiarity with Linux is crucial, especially the basic commands (e.g. ls, cd, mkdir, cp, rm, etc.).
Connecting to the server
Connecti …
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 …
6
votes
Is Ubuntu the best option for DFT calculations?
"Is Ubuntu a better option than Windows for DFT calculations?"
The vast majority of quantum chemistry and solid-state physics software were designed/developed for Linux. Your comment says you're spe …
6
votes
Suggestions on personal computers for matter modeling
I totally agree that having a decent personal machine is of utmost importance for a matter modeling researcher, but this doesn't mean you have to buy a very expensive and/or powerful laptop, especiall …
7
votes
Is there a way to do array broadcasting faster, or without using loops?
You can use dot multiplication to achieve this:
import numpy as np
shot = np.array([np.arange(0, 100, 50)]).T
lens = np.array([np.arange(10)])
total = np.dot(shot,lens)
print(total)
This gives you …
10
votes
Accepted
Is there a way to do array broadcasting faster, or without using loops?
What you're trying to do can actually be done very quickly, without any loops, and can even be ported to make valuable use of a GPU.
Here's a quick example that you can test yourself in octave-online: …
10
votes
Citizen science projects in Matter Modeling
Folding@home
Research area: Protein folding and protein structure prediction (mainly for studying diseases)
Initiated by: Vijay Pande (while at Stanford University)
Present leader: Greg Bowman (Washin …
34
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, Craig G …
13
votes
Accepted
How to get potential energy surface from GAMESS?
I know it is easy to get the PES tabulated very neatly in MOLPRO with a command like:
{table,r,scf,ccsd,ccsd_t
head, R,HF-SCF,CCSD,CCSD(T)
sort,1,2,3}
which for a diatomic molecule like yours, giv …
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 Ampere a …
5
votes
Accepted
Is there a standard file format for storing one and two electron integrals?
The FCIDUMP format is probably the closest thing to what you are seeking. More than a dozen different quantum chemistry programs already have a built-in mechanism to read or write one- and two-electro …
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 certainly …
5
votes
What are some cloud services for computing?
Amazon Elastic Compute Cloud (Amazon EC2)
AWS Free Tier (one year free trial) includes 750 hours per month for 12 months of t2.micro (1 vCPU, 1GB Memory) or t3.micro (2 vCPU, 1GB Memory) instance depe …
5
votes
Accepted
How may I increase the speed of SCF iterations in SIESTA?
Generally one should be very careful on using threaded BLAS libraries together with MPI.
Generally OpenBLAS, MKL, BLIS and other threaded BLAS libraries will maximize the number of threads used.
So if …
11
votes
Are nuclear ab-initio methods related to materials ab-initio methods?
There is a long history of correlation between ab initio calculations for nuclear physics and ab initio calculations for quantum chemistry/materials.
Take coupled cluster for example, remembering that …