Need help in scripts of fix deformation with kim potentials in lammps

Hi, all,

I’m a lammps beginner especially in using kim potentials. I’m currently investigating unaxial tension of a Au-Ag NW. And for this binary system, seldom potentials avaliable online. So, I came OpenKim for help in using kim potentials. My lammps scripts below are good for eam potential, but when I shift to kim models, the compute stress command seems invalid and keeping constant value.

Please help me to figure out the errors!
kim_init EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 metal
boundary p s s
atom_style atomic
dimension 3

read_data S1G9.lmp

mass 1 196.96656900 # Au
mass 2 107.86820000 # Ag

kim_interactions Au Ag
#pair_style eam/alloy
#pair_coeff * * CuAgAu_Zhou04.eam.alloy Au Ag

compute stress all stress/atom NULL
compute sxx all reduce sum c_stress[1]
variable stress equal c_sxx/(16.9610^4count(all))
thermo_style custom step temp epair etotal press vol lx v_stress

neighbor 0.3 bin
neigh_modify every 1 delay 1

velocity all create 300.0 49284
thermo 5000
fix 1 all nve
fix 2 all temp/rescale 100 300.0 300.0 0.1 0.5
run 50000
unfix 1
unfix 2

reset_timestep 0
thermo 5000
fix 1 all npt temp 300.0 300.0 0.1 x 0.0 0.0 0.1
run 50000
unfix 1

shell mkdir tensile
shell cd tensile

reset_timestep 0
thermo 2000
timestep 0.001

fix A all nvt temp 300.0 300.0 0.1 drag 1.5
fix ten all deform 1 x erate 0.001 units box

dump 1 all cfg 1000 AuAg..cfg mass type xs ys zs id type*
run 150000

undump 1
unfix ten
unfix A
shell cd …
print “All done!”

Thank you all!

I recategorized your post since this is more an OpenKIM question than a LAMMPS question.

Thank you for the recategorization.

The scripts work well with EAM potential. It’s so strange it does not work with kim models.

It is not strange at all. With KIM models, you import the computation from a separate code base into LAMMPS. The LAMMPS part of this is just the interfacing and copying the information between LAMMPS and the KIM-API. Thus this needs some assessment of an OpenKIM developer.

Thank you Axel!
It seems there is a bug in kim informations with previous LAMMPS versions. I fixed it by updating LAMMPS to a new version 29Sep2021. And the problem has been fixed.

Thank you all!
Wish this will help others who encounter the same issue.