# Initialize model
boundary        p p p
kim             init ${model} metal unit_conversion_mode
kim             init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 metal unit_conversion_mode
#=== KIM is looking for 'Portable Models' in these directories ===
#  1: .
#  2: /scratch.global/bwaters/jobs/bwaters/job-eeb70110-b400-4af8-9258-ab134a6c2471-007-90fb2432-1a6a-4176-838a-fd4cc1885f13/TE_827537199504_000-and-SM_039297821658_001-1704226125/staged_job_files/repository/mo
#  3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2023-12-19-18-07-03/portable-models-dir
#  4: /usr/local/lib/kim-api/portable-models
#=== KIM is looking for 'Simulator Models' in these directories ===
#  1: .
#  2: /scratch.global/bwaters/jobs/bwaters/job-eeb70110-b400-4af8-9258-ab134a6c2471-007-90fb2432-1a6a-4176-838a-fd4cc1885f13/TE_827537199504_000-and-SM_039297821658_001-1704226125/staged_job_files/repository/sm
#  3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2023-12-19-18-07-03/simulator-models-dir
#  4: /usr/local/lib/kim-api/simulator-models
#=== BEGIN kim init ==========================================
# Using KIM Simulator Model : Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001
# For Simulator             : LAMMPS 28 Mar 2023 - Update 1
# Running on                : LAMMPS 2 Aug 2023
#
# Conversion factors from metal to real:
variable _u_mass         internal 1.000000000000e+00
variable _u_distance     internal 1.000000000000e+00
variable _u_time         internal 1.000000000000e+03
variable _u_energy       internal 2.306054801207e+01
variable _u_velocity     internal 1.000000000000e-03
variable _u_force        internal 2.306054801207e+01
variable _u_torque       internal 2.306054801207e+01
variable _u_temperature  internal 1.000000000000e+00
variable _u_pressure     internal 9.869232667160e-01
variable _u_viscosity    internal 1.000000000000e+00
variable _u_charge       internal 1.000000000000e+00
variable _u_dipole       internal 1.000000000000e+00
variable _u_efield       internal 1.000000000000e+00
variable _u_density      internal 1.000000000000e+00
#
units real
neighbor 2.0 bin   # Angstroms
timestep 1.0       # femtoseconds
atom_style full
neigh_modify one 4000
#=== END kim init ============================================


# Read and set up geometry, topology and model
print           "=============================================================="
==============================================================
print           "Input datafile             = ${datafile}"
Input datafile             = input0.dat
print           "=============================================================="
==============================================================
read_data       ${datafile}
read_data       input0.dat
Reading data file ...
  orthogonal box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962)
  1 by 1 by 1 MPI processor grid
  reading atom labelmap ...
  reading atoms ...
  4 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.006 seconds
change_box      all triclinic
Changing box ...
  triclinic box = (-1.962 -1.962 -1.962) to (1.962 1.962 1.962) with tilt (0 0 0)
kim             interactions fixed_types
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
bond_style class2
ERROR: Unrecognized bond style 'class2' is part of the CLASS2 package which is not enabled in this LAMMPS binary. (src/force.cpp:374)
Last command: bond_style class2