LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] melting point
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] melting point


From: ehsan gowdini <ehsangowdini@...24...>
Date: Sun, 6 May 2018 11:35:54 +0430

Dear Axel and all users

i search about nanoparticle melting point around 10 days in mailing
list but I could not find any useful answer

this is my script

units         metal
dimension     3
boundary      p p p
atom_style    atomic
atom_modify   map array



read_data       256b.data


pair_style    hybrid/overlay  lj/cut 14.0 eam
pair_coeff 2 2 eam Au_u3.eam


pair_coeff 1 1 lj/cut 0 0

pair_coeff 1 2 lj/cut 0.048427138 3.187

neighbor 0.3 bin
neigh_modify    every 5 delay 0 check no



group           CA type 1

group           AU type 2



velocity             CA set 0.0 0.0 0.0

# ---------- Define Settings ---------------------

compute           eng all pe/atom
compute           eatoms all reduce sum c_eng


compute           myRDF AU rdf 100
fix               1 AU ave/time 100 10 1000 c_myRDF[*] file tmp.rdf mode vector


# ---------- Run Minimization ---------------------

reset_timestep      0
fix                 2 all box/relax iso 0.0 vmax 0.001
thermo              20000

minimize            0 0 1000 1000000
min_style           cg

#-----------------dynamic run in new temperature

dump                  nvt all xyz 1000 ionized-nvt.xyz


velocity              all create 200 39849 mom yes rot yes dist gaussian




compute            AU AU temp
fix                3 all ave/time 100 10 20000  c_AU file temp.txt mode scalar




thermo_style         multi


timestep	     0.0001



fix                  4 AU nvt temp 200.00 200.00 0.001

run                  100000
unfix                4



fix                  5 AU nvt temp 200.00 1600.00 0.01


run                  500000
unfix                5

fix                  6 AU nvt temp 1600.00 1600.00 0.1

run                  100000
unfix                6

fix                  7 AU nvt temp 1600 200.00 0.01

run                  500000
unfix                7


undump               nvt


but when simulation done and draw potential v.s temperature curve i
see not any jump energy that show nanoparticle melt


what must i do?