Hello guys,

I’m trying my water model with TIP4P-2005. Here is my script.

However, when I start, it just stays running while nothing happens on the screen no matter how long I wait.

So, is there anything wrong about my script?

Thanks.

#Pure water

units real

dimension 3

boundary p p p

atom_style full

read_data 267watercube.data

#Force field parameters

#H=1, O=2

set type 1 charge 0.5564

set type 2 charge -1.1128

#TIP4P-2005 water

pair_style lj/cut/tip4p/long 2 1 1 1 0.1546 13.0 8.5

pair_modify tail yes mix arithmetic

bond_style harmonic

angle_style harmonic

kspace_style pppm/tip4p 1.0e-5

pair_coeff 1 1 0.0 0.0 #H-H

pair_coeff 2 2 0.1852 3.1589 #O-O

pair_coeff 1 2 0.0 0.0 #O-H

bond_coeff 1 0.0 0.9572 #H-O

angle_coeff 1 0.0 104.52 #H-O-H

neighbor 3.0 bin

neigh_modify every 1 delay 1 check yes

#Group

group water type 1 2

group oxgen type 2

#Calculations

compute tp water temp

compute peratom water stress/atom NULL

compute pr water reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

compute pr3 water reduce sum c_peratom[4] c_peratom[5] c_peratom[6]

variable T equal 300.0

variable P equal 1.0

variable dt equal 0.5

variable ci equal 5 #correlation interval

variable si equal 2 #sample interval

variable ti equal {ci}*{si} #total interval

variable th equal 1000 #thermo interval

variable di equal 1000 #dump interval

variable Tdamp equal {dt}*100
variable Pdamp equal {dt}*1000

variable den equal density

#Run

timestep {dt}
thermo {th}

thermo_style custom step c_tp ke pe etotal vol press v_den

minimize 1.0e-4 1.0e-6 100 1000

fix shakeh2o water shake 0.0001 200 0 b 1 a 1

fix l all langevin {T} {T} ${Tdamp} 19930830

fix e all nve

dump 1 all atom ${di} langevin-nve.lammpstrj

run 10000

unfix l

unfix e

undump 1

fix 1 all npt temp {T} {T} {Tdamp} iso {P} {P} {Pdamp}

dump 1 all atom ${di} npt.lammpstrj

run 10000

undump 1