adding Pair::single() support to python pair style and examples

with the single function, python pair styles can be massively
sped up and made compatible to accelerators, as one can translate
the analytic force and energy functions through LAMMPS into suitable
tables and then simply use the on-the-fly tables for production runs
This commit is contained in:
Axel Kohlmeyer
2017-05-17 17:20:56 -04:00
parent 45becfb235
commit 43efe9e417
9 changed files with 9743 additions and 2 deletions

View File

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# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass * 1.0
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * potentials.LJCutMelt lj
# generate tabulated potential from python variant
pair_write 1 1 10000 rsq 0.01 2.5 lj_1_1.table LJ
pair_style table linear 10000
pair_coeff 1 1 lj_1_1.table LJ
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
thermo 50
run 250
shell rm lj_1_1.table