Commit e08aaa7e authored by Rene Halver's avatar Rene Halver
Browse files

added examples for P3M with ScaFaCoS

parent 2a5e550b
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+31 −0
Original line number Diff line number Diff line

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
+37 −0
Original line number Diff line number Diff line
# 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