f28b103bee
now testing all variants with r, r**2 and bitmap storage and using lookup, linear, and spline interpolation methods.
55 lines
847 B
Plaintext
55 lines
847 B
Plaintext
# 3d Lennard-Jones melt
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
mass 1 1.0
|
|
|
|
velocity all create 3.0 87287
|
|
|
|
pair_style table/omp lookup 1000
|
|
pair_coeff 1 1 lj_table.txt lj_rsq 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
|
|
thermo 50
|
|
|
|
run 250
|
|
|
|
pair_style table/omp linear 1000
|
|
pair_coeff 1 1 lj_table.txt lj_rsq 2.5
|
|
|
|
run 250
|
|
|
|
pair_style table/omp spline 1000
|
|
pair_coeff 1 1 lj_table.txt lj_rsq 2.5
|
|
|
|
run 250
|
|
|
|
pair_style table/omp lookup 1000
|
|
pair_coeff 1 1 lj_table.txt lj_r 2.5
|
|
|
|
run 250
|
|
|
|
pair_style table/omp linear 1000
|
|
pair_coeff 1 1 lj_table.txt lj_r 2.5
|
|
|
|
run 250
|
|
|
|
pair_style table/omp spline 1000
|
|
pair_coeff 1 1 lj_table.txt lj_r 2.5
|
|
|
|
run 250
|
|
|
|
pair_style table/omp bitmap 12
|
|
pair_coeff 1 1 lj_table.txt lj_bitmap 2.5
|
|
|
|
run 250
|