Hello All,
I've encountered this error when running my code on the Sep 20 2012 version of LAMMPS. Below is my input file.
The error always occurs after 100000 timesteps during the third run (Tensile deformation). Any help fixing this would be greatly appreciated.
Thanks!
#Basic Settings
units metal
atom_style atomic
boundary p p p
dimension 3
read_data atoms.dat
lattice sc 1.0
#Specify inter-atomic potential
pair_style airebo 3.0
pair_coeff * * CH.airebo.mod C
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
#Energy minimization
thermo 100
thermo_style custom step atoms temp pe lx ly lz pxx pyy pzz pxy press
thermo_modify lost error norm no flush yes
compute energ all pe/atom
dump min all cfg 100 visual/min.*.cfg id type xs ys zs c_energ
min_style cg
minimize 1e-50 1e-50 10000 10000
undump min
#Relaxation
reset_timestep 0
timestep 0.001
fix 1 all npt temp 300 300 0.1 x 0.0 0.0 1.0 y 0.0 0.0 1.0
fix aveenerg all ave/atom 1 500 500 c_energ
compute SA all stress/atom virial
fix atomstressx all ave/atom 1 500 500 c_SA[1]
fix atomstressy all ave/atom 1 500 500 c_SA[2]
thermo 500
thermo_style custom step atoms temp pe pxx pyy pzz pxy lx ly lz
thermo_modify lost error norm no flush yes
dump relax all cfg 500 visual/relax.*.cfg id type xs ys zs f_atomstressx f_atomstressy f_aveenerg
dump_modify relax element C
run 100000
undump relax
unfix 1
#Tensile deformation
reset_timestep 0
timestep 0.001
variable pressx equal "-pxx/10"
variable pressxadj equal "(v_pressx*lz)/(3.35*1000)"
variable vol equal "lx*ly*lz"
variable pressxadj2 equal "(v_pressx*v_vol)/(lx*ly*3.35*1000)"
variable srate equal 0.001
fix npt all npt temp 300 300 0.1 y 0.0 0.0 1.0
fix deform all deform 500 x erate 0.001
fix timestress all ave/time 1 500 500 v_pressxadj
fix timestress2 all ave/time 1 500 500 v_pressxadj2
variable engstrain equal "step*0.001/1000"
thermo 500
thermo_style custom step atoms temp pe pxx pyy pzz lx ly lz v_vol v_engstrain f_timestress f_timestress2
thermo_modify lost warn norm no flush yes
dump deform all cfg 500 visual/deform.*.cfg id type xs ys zs f_atomstressx f_atomstressy f_aveenerg
dump_modify deform element C
run 300000