using 14 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Created orthogonal box = (0 0 0) to (120 120 80) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.94 3.94 3.94 Created 11163 atoms using lattice units in orthogonal box = (0 0 0) to (120 120 80) create_atoms CPU = 0.003 seconds Reading data file ... WARNING: Non-zero image flags with growing box can produce bad coordinates (src/read_data.cpp:695) orthogonal box = (-40.603801 -41.993957 -10.300083) to (120 120 80) 1 by 1 by 1 MPI processor grid reading atoms ... 9968 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 9 = max dihedrals/atom scanning impropers ... 4 = max impropers/atom orthogonal box = (-40.603801 -41.993957 -10.300083) to (120 120 80) 1 by 1 by 1 MPI processor grid reading bonds ... 9224 bonds reading angles ... 14436 angles reading dihedrals ... 11280 dihedrals reading impropers ... 7196 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0.5 special bond factors coul: 0 0 0.5 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 15 = max # of 1-4 neighbors 41 = max # of special neighbors special bonds CPU = 0.004 seconds read_data CPU = 0.278 seconds Read molecule template chcl3: # chloroform.mol 1 molecules 0 fragments 0 bodies 5 atoms with max type 6 4 bonds with max type 1 0 angles with max type 0 0 dihedrals with max type 0 0 impropers with max type 0 WARNING: Only inserted 668 particles out of 700 (src/create_atoms.cpp:937) Created 3340 atoms using lattice units in orthogonal box = (-40.603801 -41.993957 -10.300083) to (120 120 80) create_atoms CPU = 20.878 seconds Created 30 atoms using lattice units in orthogonal box = (-40.603801 -41.993957 -10.300083) to (120 120 80) create_atoms CPU = 0.022 seconds Created 30 atoms using lattice units in orthogonal box = (-40.603801 -41.993957 -10.300083) to (120 120 80) create_atoms CPU = 0.021 seconds Setting atom values ... 30 settings made for charge Setting atom values ... 30 settings made for charge 11163 atoms in group platinum 3345 atoms in group chloroform 3408 atoms in group PoAP 560 atoms in group CLO 3968 atoms in group complex Setting atom values ... 11163 settings made for mol Setting atom values ... 3345 settings made for mol Setting atom values ... 3408 settings made for mol Setting atom values ... 560 settings made for mol Setting atom values ... 3968 settings made for mol ========== ENERGY MINIMIZATION ========== PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0668 For more information see https://docs.lammps.org/err0029 (src/kspace.cpp:330) using 12-bit tables for long-range coulomb G vector (1/distance) = 0.19517085 grid = 48 48 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0034445164 estimated relative force accuracy = 1.0373059e-05 using double precision FFTW3 3d grid and FFT values/proc = 98315 69120 ERROR: All pair coeffs are not set. Status: 1 1: is set 1 2: is not set 1 3: is not set 1 4: is not set 1 5: is not set 1 6: is not set 1 7: is not set 1 8: is not set 1 9: is not set 1 10: is not set 1 11: is not set 1 12: is not set 1 13: is not set 1 14: is not set 1 15: is not set 1 16: is not set 1 17: is not set 2 2: is set 2 3: is not set 2 4: is not set 2 5: is not set 2 6: is not set 2 7: is not set 2 8: is not set 2 9: is not set 2 10: is not set 2 11: is not set 2 12: is not set 2 13: is not set 2 14: is not set 2 15: is not set 2 16: is not set 2 17: is not set 3 3: is set 3 4: is not set 3 5: is not set 3 6: is not set 3 7: is not set 3 8: is not set 3 9: is not set 3 10: is not set 3 11: is not set 3 12: is not set 3 13: is not set 3 14: is not set 3 15: is not set 3 16: is not set 3 17: is not set 4 4: is set 4 5: is not set 4 6: is not set 4 7: is not set 4 8: is not set 4 9: is not set 4 10: is not set 4 11: is not set 4 12: is not set 4 13: is not set 4 14: is not set 4 15: is not set 4 16: is not set 4 17: is not set 5 5: is set 5 6: is not set 5 7: is not set 5 8: is not set 5 9: is not set 5 10: is not set 5 11: is not set 5 12: is not set 5 13: is not set 5 14: is not set 5 15: is not set 5 16: is not set 5 17: is not set 6 6: is set 6 7: is not set 6 8: is not set 6 9: is not set 6 10: is not set 6 11: is not set 6 12: is not set 6 13: is not set 6 14: is not set 6 15: is not set 6 16: is not set 6 17: is not set 7 7: is set 7 8: is not set 7 9: is not set 7 10: is not set 7 11: is not set 7 12: is not set 7 13: is not set 7 14: is not set 7 15: is not set 7 16: is not set 7 17: is not set 8 8: is set 8 9: is not set 8 10: is not set 8 11: is not set 8 12: is not set 8 13: is not set 8 14: is not set 8 15: is not set 8 16: is not set 8 17: is not set 9 9: is set 9 10: is not set 9 11: is not set 9 12: is not set 9 13: is not set 9 14: is not set 9 15: is not set 9 16: is not set 9 17: is not set 10 10: is set 10 11: is not set 10 12: is not set 10 13: is not set 10 14: is not set 10 15: is not set 10 16: is not set 10 17: is not set 11 11: is set 11 12: is not set 11 13: is not set 11 14: is not set 11 15: is not set 11 16: is not set 11 17: is not set 12 12: is set 12 13: is not set 12 14: is not set 12 15: is not set 12 16: is not set 12 17: is not set 13 13: is set 13 14: is not set 13 15: is not set 13 16: is not set 13 17: is not set 14 14: is set 14 15: is not set 14 16: is not set 14 17: is not set 15 15: is not set 15 16: is not set 15 17: is not set 16 16: is not set 16 17: is not set 17 17: is not set (src/pair.cpp:263)