Hi All,
I am trying to input my potential by using tables. I got an error message as
'
pair_coeff 1 1 tablepot soft 14.0
ERROR: Invalid pair table cutoff
"
I can't figure out why. Can someone please help.
Shihai
My input script is:
# 3d Lennard-Jones settling
# set geometry
boundary f f f
units lj
atom_style atomic
lattice bcc 0.002666666667
region box block -4.5 4.5 -4.5 4.5 -4.5 4.5
create_box 1 box
create_atoms 1 box
mass 1 300.0
group drop1 type 1
# set potentials
pair_style table linear 11
#water to water
pair_coeff 1 1 tablepot soft 14.0
pair_write 1 1 500 r 0.0 14.0 table.out soft
# running conditions
neighbor 0.3 bin
neigh_modify every 1 delay 0 check no
velocity all create .3 57287
fix 2 drop1 nvt 0.3 0.3 1
fix 3 all coord/original
dump id5 all xyz 10 xyzsph.dat
compute spf drop1 group/group drop1
fix esp drop1 ave/time 1 1 1 c_spf file efx.dat
#wall interaction
fix wwall1 drop1 wall/reflect xlo ylo zlo xhi yhi zhi
fix wwall2 drop2 wall/reflect xlo ylo zlo xhi yhi zhi
restart 200 restart.argo
thermo 1000
thermo_style multi
thermo_modify lost error
thermo_modify norm no
run 3000
and the tablepot file is:
[[email protected]... argo1]$ cat tablepot
#blobs
soft
N 11
1 0 11454.9727 -2416.39795
2 6. 1541.74219 -888.012207
3 7. 781.095703 -633.28125
4 8. 275.179688 -378.550293
5 9. 23.9941406 -123.819336
6 10. -2.38764048 5.09873295
7 11. -0.398213595 0.586846709
8 12. -0.113104202 0.122381844
9 13. -0.043384701 0.0369814932
10 14. -0.0200307649 0.0140784299
11 15. -0.010482925 0.00626723375