LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -37.002 0) to (18.4992 37.002 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26904 4.26904 3.62799 Created 210 atoms create_atoms CPU = 0.000209093 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26904 4.26904 3.62799 Created 210 atoms create_atoms CPU = 6.50883e-05 secs 210 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSsPf27/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 8 atoms, new total = 412 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 13 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 400.7 | 400.7 | 400.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -40374.473 0 -40374.473 170.7724 50 0 -40854.318 0 -40854.318 -30771.509 Loop time of 24.2568 on 1 procs for 50 steps with 412 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -40374.4727642 -40854.3164874 -40854.3178676 Force two-norm initial, final = 335.068 5.48953 Force max component initial, final = 96.4047 0.576114 Final line search alpha, max atom move = 3.16592e-10 1.82393e-10 Iterations, force evaluations = 50 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.231 | 22.231 | 22.231 | 0.0 | 91.65 Neigh | 0.057596 | 0.057596 | 0.057596 | 0.0 | 0.24 Comm | 0.0090311 | 0.0090311 | 0.0090311 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9574 | 1.9574 | 1.9574 | 0.0 | 8.07 Other | | 0.00217 | | | 0.01 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230038 ave 230038 max 230038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230038 Ave neighs/atom = 558.345 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 400.7 | 400.7 | 400.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -40854.319 0 -40854.319 -30771.521 4966.7655 215 0 -41382.978 0 -41382.978 3506.8593 4678.9368 Loop time of 28.6174 on 1 procs for 165 steps with 412 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -40854.3189367 -41382.9811157 -41382.9782179 Force two-norm initial, final = 3488.34 89.7142 Force max component initial, final = 3488.34 14.5669 Final line search alpha, max atom move = 3.43394e-08 5.00218e-07 Iterations, force evaluations = 165 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.736 | 26.736 | 26.736 | 0.0 | 93.43 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.42 Comm | 0.01012 | 0.01012 | 0.01012 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.726 | 1.726 | 1.726 | 0.0 | 6.03 Other | | 0.02593 | | | 0.09 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238262 ave 238262 max 238262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238262 Ave neighs/atom = 578.306 Neighbor list builds = 2 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 3 13 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 401 | 401 | 401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -41382.979 0 -41382.979 3506.8662 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9185 ave 9185 max 9185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240593 ave 240593 max 240593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240593 Ave neighs/atom = 583.964 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 401 | 401 | 401 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1794.5359 -41382.981 15.836406 74.003994 3.9924124 3506.8523 3553.3181 165.36093 10264.206 230.38768 2.0827853 526.64568 Loop time of 1.19209e-06 on 1 procs for 0 steps with 412 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9185 ave 9185 max 9185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240593 ave 240593 max 240593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260928 ave 260928 max 260928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260928 Ave neighs/atom = 633.32 Neighbor list builds = 0 Dangerous builds = 0 412 -1794.53588998069 eV 2.08278528203754 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:54