Hi, all lammps users:
I am tring to calculate system energy by using lammps, my input file is as follows, but i am always encounting an error : " pair distance < table inner cutoff", my applied potential is a table file, named my.table, is in the attachment.
input file:
units metal
dimension 3
boundary p p p
atom_style atomic
lattice fcc 123.8 origin 0 0 0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
#lattice fcc 123.8 origin 0 0 0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
#lattice fcc 229.8 origin 0 0 0 orient x 1 0 -1 orient y 0 1 0 orient z 1 0 1
region box block 0 40 0 40 0 40
create_box 1 box
region t1 block 0 40 0 40 0 20
region t7 block 0 40 0 40 20 40
lattice fcc 123.8 origin 0 0 0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region t1
lattice fcc 123.8 origin 0 0 0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region t7
mass 1 12
------------------------ FORCE FIELDS ------------------------------
pair_style table linear 41000
pair_coeff * * my.table NPs_NPs 117.999
neighbor 3.0 bin
neigh_modify every 5 delay 0 check yes
compute 3 all pe/atom
compute 4 all ke/atom
compute 5 all coord/atom 74
timestep 0.005
thermo 10
thermo_style custom step pe lx ly lz
dump 1 all custom 10 dump1.lammpstrj id xs ys zs c_3 c_4 c_5
dump_modify 1 format “%d %16.9g %16.9g %16.9g %16.9g %16.9g %g”
min_style sd
minimize 1.0e-30 1.0e-15 1000 10000
variable Etmp equal pe
print “---------------------- E=${Etmp}---------------------------”
run 0
However, if we define the t7 region as :“region t7 block 0 40 0 40 20.001 40”,it did work, I don’t know why, May it related to lattice define or boundary conditions(p or s)? can someone give me some advice? Thank you very much!
my.table (1.22 MB)