It seems as though the using lammps with kim example code is broken with openkim-api v3
I am able to have lammps compile with the 17Aug lammps_kim_interface_code code, provided I add the link -ldl to the Make.serialkim file
Unfortunately, when I try to run the examples, I get an error. This is with KIM_DYNAMIC set, though a similar problem seems to exist without.
Terminal output ------------------------------------------------------
LAMMPS (17 Sep 2011)
Lattice spacing in x,y,z = 4.05 4.05 4.05
Created orthogonal box = (0 0 0) to (97.2 97.2 97.2)
1 by 1 by 1 processor grid
Created 58825 atoms
Setting up run …
- Error: at line 986 in model_Al_PF_ErcolessiAdams.F90
Message: kim_api_get_half_neigh_f
KIM_STATUS_MSG: iterator has been incremented past end of list - Error: at line 762 in model_Al_PF_ErcolessiAdams.F90
Message: reset_iterator
KIM_STATUS_MSG: unsuccessful completion
error in pairKIM object:pairKIM::pkim->model_compute() error : error code =0
kim.log -----------------------------------------------------------------------------------
-
Info (KIM_API_model::is_it_match): The following descriptor file line may not match with test_LAMMPS’s descriptor file.
OneBasedLists dummy none none [] -
Info: KIM_API_model::model_init: call dynamically linked initialize routine for:model_Al_PF_ErcolessiAdams
from the shared library:/afs/msc.cornell.edu/home/jsethna/alemi/openkim-api/MODELs/model_Al_PF_ErcolessiAdams/model_Al_PF_Ercoles
siAdams.so
log.lammps ------------------------------------------------------------------------------
LAMMPS (17 Sep 2011)
Energy minimization of an FCC cluster of aluminum using a KIM Model
units metal
atom_style atomic
boundary s s s
newton off
lattice fcc 4.0500
Lattice spacing in x,y,z = 4.05 4.05 4.05
atom_modify map hash
region box block 0 24 0 24 0 24
create_box 1 box
Created orthogonal box = (0 0 0) to (97.2 97.2 97.2)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 58825 atoms
mass 1 26.981539
velocity all create 2.0 232345
pair_style pair_KIM model_Al_PF_ErcolessiAdams Al
pair_coeff * *
neighbor 0.3 bin
compute eng all pe
variable enrg equal c_eng
variable ffx equal “fx[100]”
fix extra all print 10 “Potential Energy = {enrg}" fix forcexprint all print 1 "Fx = {ffx}”
fix 1 all nve
atom_modify first all
neigh_modify delay 0 every 1 check yes
dump id all custom 10 in.MD.aluminum.FCC.KIM.*.xyz id x y z
run 90