Steve/Alex,
I have been trying to simulate nanoindentation experiment on a ZnO thin film (~120000 atoms). I created the lattice data file and replicated it and equilibrated the structure to create atoms in the simulation box. I am using buckingham/coulomb potential for the simulation. The simulation runs without errors for a certain number of runs but then lammps gives an error msg that it “failed to allocated ____ bytes.”
We have earlier tried simulations with a much higher number of atoms (on a different system) without having the memory problem, I am unable to figure out what might be the problem with the code. Does the calculations pertaining to buckingham potential require higher memory? Pls help.
3d indenter simulation
units metal
dimension 3
boundary s s s
atom_style charge
echo both
read_data znoequlbtd.data
pair_style buck/coul cut off 2.5
#kspace_style ewald/n 1.0e-4
pair_coeff 1 2 529.70 0.3581 0.0
pair_coeff 2 2 9547.96 0.219 32.0
pair_coeff 1 1 0.0 0.0 0.0
timestep 0.02
Energy Minimization
minimize 1.0e-4 1.0e-6 1000 10000
define groups
region 1 block -1.7771 83.6513 -5.3171 0.0 -0.1581 50.7263 units box
group lower region 1
group mobile subtract all lower
region indentvol block 10 70 50 85.0753 -5 55 units box
group local region indentvol
#dump 1 all atom 10 dump.indentag.lammpstrj
log indentzno.txt
initial velocities
compute new mobile temp
velocity mobile create 300 482748 temp new
fix 1 mobile nvt temp 300.0 300.0 0.05
fix 2 lower setforce 0.0 0.0 0.0
compute allrdf all rdf 100
fix out1 all ave/time 1 1 10 c_allrdf file tmp_load.rdf mode vector
compute localrdf local rdf 100
fix out2 local ave/time 1 1 10 c_localrdf file tmp_load_local.rdf mode vector
compute csp_all all centro/atom 12
assigining velocity to the indenter in y direction—loading
variable y equal “115.2-stepdt15” #115.2 = yhi+indenter radius+0.2,
print “y is $y”
indenter position and radius at onset of loading
dump 5 all custom 50 dump.indentcspall.lammpstrj id type x y z c_csp_all
fix 4 mobile indent 1000.0 sphere 40 v_y 25 30.0 units box
thermo 10
thermo_style custom step temp fnorm v_y f_4[1] f_4[2] f_4[3]
run 70
print “y is $y”
znoequlbtd.data (3.97 MB)