Dear LAMMPS users,
Hello,
Excuse me: Why does the temperature keep rising during my dynamic relaxation of the NPT ensemble at 10 K? The temperature keeps increasing from 10 K with the number of running steps. What is causing this? How to solve this difficult problem?
The following is my script:
---------------------------------- Initialize Simulation -----------------------------
atom_style full
units metal
boundary s s p
atom_modify map array sort 0 0.0
------------------ -------------------- Create Atoms -----------------------------------
read_data data.lmp
------------------------------------ Create Regions -----------------------------------
region bto_fixed1 block 0.0 80.32 0 32.128 0 32.128 units box # 0 20 0 8 0 8 units lattice #
region bto_middle block 80.32 240.96 0 32.128 0 32.128 units box # 20 60 0 8 0 8 units lattice #
region bto_fixed2 block 240.96 257.024 0 32.128 0 32.128 units box # 60 64 0 8 0 8 units lattice #
region bto_mobile union 2 bto_middle bto_fixed2
region bto_total union 3 bto_middle bto_fixed1 bto_fixed2
group Gr_bto_fixed1 region bto_fixed1
group Gr_bto_middle region bto_middle
group Gr_bto_fixed2 region bto_fixed2
group Gr_bto_mobile region bto_mobile
group Gr_bto_total region bto_total
#------------------------------------ potential ------------------------------
pair_style born/coul/wolf 0.25 12.0 12.0
pair_coeff * * 0.0 1.0 0.0 0.0 0.0
pair_coeff 1 3 1061.3 0.374 0.0 0.0 0.0
pair_coeff 2 3 3769.93 0.2589 0.0 0.0 0.0
pair_coeff 3 3 4740.0 0.2686 0.0 160.0 0.0
#------------------------------------ neighbor -------------------------------
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
#---------------------------------- Equilibration ----------------------------
velocity Gr_bto_total create 10 12345 mom yes rot no
#--------------------------Thermo information shows--------------------------------------
thermo_style custom step temp etotal ke pe cella cellb cellc cellalpha cellbeta cellgamma vol press
#---------------------------------------Display thermo-------------------------
timestep 1.0e-5
thermo 1
fix 1 Gr_bto_total npt temp 10 10 0.001 z 0 0 0.001
dump 1 all custom 10 dumps/stab1_*.txt id type x y z q
run 15000
unfix 1
undump 1