Merge pull request #1776 from Vsevak/tip4p_gpu

pair\_style lj/cut/tip4p/long/opt command

=========================================

pair\_style lj/cut/tip4p/long/gpu command

=====================================

Syntax

""""""

../../rdf-adf/data.spce

 No newline at end of file

# 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