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Questions tagged [benchmark-timings]

Questions asking for benchmark CPU/GPU timings or timing comparisons.

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26 votes
1 answer
359 views

Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields

Machine learning is an increasingly common tool for developing force fields for molecular dynamics simulations. It's not totally clear what should be considered a machine-learning potential, but let's ...
jheindel's user avatar
  • 3,594
16 votes
2 answers
979 views

Choice of coordinate system for geometry optimization

For geometry optimization, most QM codes tend to use internal coordinates. Most codes also support Cartesian coordinates. I have always heard the usual "use Cartesian as a last resort, always use ...
S R Maiti's user avatar
  • 7,141
16 votes
2 answers
588 views

What's the best way to compare two DFT codes?

What's the most efficient way to compare the two DFT codes in terms of computation time, basis sets (for example, one plane wave vs one atomic orbitals), functional performance, etc.?
Savir's user avatar
  • 1,051
15 votes
0 answers
299 views

CP2K vs BigDFT comparison [closed]

I typically run DFT calculations with 1000 to 5000 atoms using CP2K. This works fine but I'm interested in BigDFT also. Is there anyone here that has experience using BigDFT and is able to compare ...
MD Simulation's user avatar
12 votes
1 answer
192 views

Benchmarking Monte Carlo simulations of polymers

I have written a simulation engine in C++ to run a Monte Carlo simulation of polymers on a lattice. My code basically plants a polymer on a lattice, and performs certain Monte Carlo moves, including ...
megamence's user avatar
  • 4,171
10 votes
2 answers
3k views

How to calculate the computational time required for a MD simulation

I have a ligand and receptor to simulate with MD. These are my specs: Receptor has 4674 atoms, Ligand has 273 atoms CHARMM force field MD software GROMACS Computing machine: Amazon g4dn.xlarge (1 GPU ...
littleworth's user avatar
  • 1,674
9 votes
3 answers
1k views

Which software is good with generally contracted basis sets?

Recently, I learnt that basis sets can be contracted as segmented (like def2 or 6-31G) or general (like cc-PVTZ, or ANO). The general contraction allows all the primitives to appear in all shells, ...
S R Maiti's user avatar
  • 7,141
6 votes
1 answer
625 views

Case study: KPOINT and band parallelization in Quantum ESPRESSO

I am testing Quantum ESPRESSO with different values for Npool and bands in order to calculate run time. ...
Pranav kumar's user avatar
  • 4,316
5 votes
0 answers
32 views

What are good test cases for benchmarking and scaling studies of SIESTA on up to a few thousand cores?

Subject says it all. I'm looking for SIESTA test cases suitable for benchmarking and scaling studies on clusters having up to a few thousand cores.
Gerardo Cisneros's user avatar
4 votes
0 answers
51 views

May I change the ICntrl variable in Gaussian 16?

Ive been trying to do energy calculations under the influence of a perturbative field with the BLYP and B3LYP functionals. Using the following input files: BLYP: ...
Atom's user avatar
  • 1,005