Ewald-Summation

Final project for the Computational Sciences Seminar

Units and physical constants

We use the real unit system in LAMMPS.

    mass = grams/mole
    distance = Angstroms
    time = femtoseconds
    energy = Kcal/mole
    velocity = Angstroms/femtosecond
    force = Kcal/mole-Angstrom
    torque = Kcal/mole
    temperature = Kelvin
    pressure = atmospheres
    dynamic viscosity = Poise
    charge = multiple of electron charge (1.0 is a proton)
    dipole = charge*Angstroms
    electric field = volts/Angstrom
    density = gram/cm^dim

So the involved physical constants are:

$k_B=1.38064852\ J\cdot K^{-1}\rightarrow 1.98720360\times10^{-3}\ kcal\cdot mol^{-1}\cdot K^{-1}$

$k_C=\frac1{4\pi\epsilon}=8.987551787\times10^9\ J\cdot m\cdot C^{-2}\rightarrow 332.0637128\ kcal\cdot \textrm{{\normalfont\AA}}\cdot e^{-2}$

How to run benchmarks / examples

Set root level of this repository as terminal working directory, and then run:

python3 -m ewald_summation.benchmark.bm_MD
python3 -m ewald_summation.benchmark.bm_Harmonic

Name		Name	Last commit message	Last commit date
Latest commit History 132 Commits
ewald_summation		ewald_summation
.gitignore		.gitignore
Cuda_demo.ipynb		Cuda_demo.ipynb
README.md		README.md
Timings.ipynb		Timings.ipynb
Untitled.ipynb		Untitled.ipynb
movie_of_lj.mp4		movie_of_lj.mp4
movie_water_box.mp4		movie_water_box.mp4
nacl_Condensation_long.mp4		nacl_Condensation_long.mp4
optimized.npy		optimized.npy
requirements.txt		requirements.txt
setup.py		setup.py
speed_1000_NaCl.prof		speed_1000_NaCl.prof
vmd_file.xyz		vmd_file.xyz
water_bigger_box.mp4		water_bigger_box.mp4
water_gas.pdb		water_gas.pdb
water_minimization.mp4		water_minimization.mp4

Zarasthustra/EwaldSummation

Folders and files

Latest commit

History

Repository files navigation

Ewald-Summation

Units and physical constants

How to run benchmarks / examples

About

Resources

Stars

Watchers

Forks

Languages