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Re: [lammps-users] TIP4P-2005 water model
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Re: [lammps-users] TIP4P-2005 water model

From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 11 Aug 2017 08:58:43 -0600

which stage of the script is stalling?  your output
should tell you that.  If its the minimize, try running
with larger tolerance and or variable th=1


On Fri, Aug 11, 2017 at 1:49 AM, 284237308@...1204... <284237308@...1204...> wrote:
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?

#Pure water

units           real
dimension       3
boundary        p p p 
atom_style      full


#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           water type 1 2
group           oxgen type 2


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


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

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