I’m writing the following script, the problem is after “Equlibration” run for 10000 steps, the run will be finished and don’t continue to the “Simulation” part. the log file is in attachment. I would be thankful if you help me to understand why the run has stopped after Equilibration?
Sincerely;
Reza
BN-Nano ribbon buckling MD Simulation
Initialization
dimension 3
boundary p p p
units metal
atom_style atomic
neighbor 2.0 bin
neigh_modify delay 5
read_data data.txt
group All type 1 2
region Left block -3 300 -5 80 -12 12 units box
group Left region Left
region Right block 700 1010 -5 80 -12 12 units box
group Right region Right
group Middle subtract All Left Right
group Boundary union Left Right
pair_style tersoff
pair_coeff * * BNC.tersoff N B
velocity all create 300 123 dist gaussian mom yes rot yes
---------- Equilibration ---------------------
fix relax all npt temp 300 300 0.1 iso 0 0 1 drag 0.200
timestep 0.001
thermo 500
run 10000
---------- Run Simulation ---------------------
unfix relax
variable tmp equal lx
variable lx0 equal ${tmp}
group 1 type 1
group 2 type 2
compute Coordinate1 1 property/atom x
compute Coordinate2 2 property/atom x
compute CSum1 1 reduce sum c_Coordinate1
compute CSum2 2 reduce sum c_Coordinate2
variable TotalPolar equal (c_CSum1-c_CSum2)*2.7
timestep 0.001
variable strain equal “(lx-v_lx0)/v_lx0”
fix 30 all deform 1 x erate -0.002 units box remap x
thermo 50
thermo_style custom step v_strain c_CSum1 c_CSum2 v_TotalPolar
dump 1 all xyz 100 dump.xyz
run 10000
log.lammps (4.99 KB)