# 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_313060772354_000-and-SM_039297821658_001-1704226020/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_313060772354_000-and-SM_039297821658_001-1704226020/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 = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1224 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 36 = max dihedrals/atom reading bonds ... 1728 bonds reading angles ... 4536 angles reading dihedrals ... 10800 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 48 = max # of 1-4 neighbors 32 = max # of special neighbors special bonds CPU = 0.002 seconds read_data CPU = 0.067 seconds change_box all triclinic Changing box ... triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) 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