Hi,
I have some problem on tip4p water. The simulation always stopped at step 0 or 1. It reported error like " Shake atoms 29 69 109 missing on proc 7". I reduced timestep and distances between water molecules, but it doesn’t work. Could you please help look at my input file:
units metal
atom_style full
dimension 3
boundary p p p
neighbor 2.0 bin
neigh_modify delay 5
read_data tmp.lmp
pair_style hybrid airebo 2.5 lj/cut 8.50 lj/cut/coul/long/tip4p 6 7 1 1 0.125 12.0 10.0
pair_coeff * * airebo CH.airebo C C C C C NULL NULL
pair_coeff 12 34 none
pair_coeff * 5 none
pair_coeff 12 34 lj/cut 0.00384 3.40
pair_coeff * 5 lj/cut 0.0 0.0
pair_coeff * 67 none
pair_coeff 6 6 lj/cut/coul/long/tip4p 0 0
pair_coeff 6 7 lj/cut/coul/long/tip4p 0 0
pair_coeff 7 7 lj/cut/coul/long/tip4p 0.16275 3.16435
pair_coeff 12 6 lj/cut 0.006499 3.19
pair_coeff 34 6 lj/cut 0.006499 3.19
pair_coeff 12 7 lj/cut 0 0
pair_coeff 3*4 7 lj/cut 0 0
kspace_style pppm/tip4p 0.00001
bond_style harmonic
angle_style harmonic
bond_coeff 1 80.0 0.9572
angle_coeff 1 200.0 104.52
group oatoms type 6
group hatoms type 7
group water union oatoms hatoms
group virtual type 5
group low_m type 3
group low_f type 4
group high_f type 1
group high_m type 2
group lo union low_f low_m
group hi union high_f high_m virtual
group mobile union low_m high_m
group mobileall union mobile water
displace_atoms hi move 12 0 0 units box
velocity mobile create 10 77685 dist gaussian mom yes rot yes
velocity virtual set 0.04 NULL NULL units box
#fix 12 water shake 0.0001 20 2000 b 1 a 1
fix 1 mobileall nvt temp 10 10 0.1 drag 0.2
fix 2 low_f setforce 0.0 0.0 0.0
fix 8 high_f spring couple virtual 1.0 0.001 0.0 NULL 0.0
fix 9 virtual setforce 0.0 0.0 0.0
fix 10 virtual nve
fix 7 high_f rigid single torque 1 off off off
fix 5 high_f addforce 0.0 0.0 0.0
fix 11 high_f viscous 0.0005
fix 6 low_f nve
compute 1 high_f reduce sum z
compute 2 low_m reduce sum x
compute 3 lo group/group hi
compute 4 mobile temp
timestep 0.000001
thermo 100
thermo_style custom step temp c_3[1] c_3[2] c_3[3] f_8[1] f_8[2] c_1
thermo_modify lost warn
dump 1 all atom 4000 FL1L.file
dump_modify 1 scale no
run 40000
timestep 0.002
run 600000
velocity virtual set -0.04 0.0 0.0 units box
timestep 0.002
thermo 100
thermo_style custom step temp c_3[1] c_3[2] c_3[3] f_8[1] f_8[2] c_1
thermo_modify lost warn
run 600000
Thanks a lot.
Best,
Justin