added examples for P3M with ScaFaCoS

This commit is contained in:
Rene Halver
2018-08-08 15:03:47 -06:00
parent 2a5e550bda
commit e08aaa7e39
2 changed files with 68 additions and 0 deletions

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units lj
atom_style charge
read_data data.cloud_wall
velocity all set 0.0 0.0 0.0 mom no
pair_style zero 1.0
pair_coeff * *
neighbor 1.0 bin
neigh_modify delay 0
fix 1 all nve
kspace_style scafacos p3m 0.001
kspace_modify scafacos tolerance field
timestep 0.005
thermo_style custom step atoms cpu temp pe ke etotal ecoul press
run_style verlet
#dump simple all custom 1000 id x y z vx vy vz
#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
#dump_modify dmpvtk pad 7
thermo 10
run 100

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# Point dipoles in a 2d box
units lj
atom_style charge
read_data data.NaCl
replicate 8 8 8
velocity all create 1.5 49893
neighbor 1.0 bin
neigh_modify delay 0
fix 1 all nve
# LAMMPS computes pairwise and long-range Coulombics
#pair_style coul/long 3.0
#pair_coeff * *
#kspace_style pppm 1.0e-3
# Scafacos computes entire long-range Coulombics
# use dummy pair style to perform atom sorting
pair_style zero 1.0
pair_coeff * *
#fix 2 all scafacos p3m tolerance field 0.001
kspace_style scafacos p3m 0.001
kspace_modify scafacos tolerance field
timestep 0.005
thermo 10
run 100