# sample script to compare and debug GPU accelerated tip4p water
# use '-sf gpu' to enables the GPU accelerated pair style
# without it the original lj/cut/tip4p/long from module KSPACE will be used

units         real
boundary      p p p

atom_style    full
bond_style    harmonic
angle_style   harmonic
atom_modify   map array

pair_style    lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0
pair_modify   table 0

#long-range solver for TIP4P from module KSPACE works on CPU
suffix off
newton on
kspace_style  pppm/tip4p 1.0e-5
suffix on

read_data     data.spce

pair_coeff    * * 0.0 0.0
pair_coeff    1 1 0.1852 3.1589

bond_coeff    1 0.0 0.9572
angle_coeff   1 0.0 104.52

group water type 1 2

#maintain the water molecule rigid
fix           1 water shake 1.0e-4 200 0 b 1 a 1
fix           2 water nve

thermo        100
thermo_style  custom step etotal ke pe temp  evdwl ecoul elong press
thermo_modify format float "%.15g"

velocity      water create 300 123

if $(is_active(package,gpu)) &
 then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz"&
 else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
dump_modify 11 sort id

timestep      1

run           1