LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -32.5942 0) to (23.0456 32.5942 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.49175 4.44428 4.01172 Created 266 atoms create_atoms CPU = 0.000453949 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.49175 4.44428 4.01172 Created 266 atoms create_atoms CPU = 0.000306845 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkTJmUF/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 11 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 4 atoms, new total = 528 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 11 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) = 336.9 | 336.9 | 336.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53448.139 0 -53448.139 6979.8194 37 0 -54187.762 0 -54187.762 -1814.458 Loop time of 9.2847 on 1 procs for 37 steps with 528 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53448.1387858 -54187.7251894 -54187.7618146 Force two-norm initial, final = 758.282 2.84935 Force max component initial, final = 173.758 0.356286 Final line search alpha, max atom move = 0.139721 0.0497807 Iterations, force evaluations = 37 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0265 | 8.0265 | 8.0265 | 0.0 | 86.45 Neigh | 0.066681 | 0.066681 | 0.066681 | 0.0 | 0.72 Comm | 0.0048249 | 0.0048249 | 0.0048249 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1852 | 1.1852 | 1.1852 | 0.0 | 12.76 Other | | 0.001555 | | | 0.02 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9073 ave 9073 max 9073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296967 ave 296967 max 296967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296967 Ave neighs/atom = 562.438 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 337 | 337 | 337 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -54187.762 0 -54187.762 -1814.458 6026.8169 38 0 -54187.802 0 -54187.802 -1136.492 6024.3088 Loop time of 0.429315 on 1 procs for 1 steps with 528 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -54187.7618146 -54187.7618146 -54187.8020751 Force two-norm initial, final = 120.759 44.396 Force max component initial, final = 114.306 41.9642 Final line search alpha, max atom move = 8.74845e-06 0.000367121 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.388 | 0.388 | 0.388 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.040843 | 0.040843 | 0.040843 | 0.0 | 9.51 Other | | 0.0003185 | | | 0.07 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296563 ave 296563 max 296563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296563 Ave neighs/atom = 561.672 Neighbor list builds = 0 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 = 4 11 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) = 337.1 | 337.1 | 337.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -54187.802 0 -54187.802 -1136.492 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 atoms 314.6% 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296623 ave 296623 max 296623 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 = 296623 Ave neighs/atom = 561.786 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) = 337.1 | 337.1 | 337.1 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 -2349.8055 -54187.802 23.031044 65.188379 4.0125773 -1136.492 -1151.5505 163.67253 -4102.3907 484.06666 2.1183943 366.65902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 atoms 314.6% 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296623 ave 296623 max 296623 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325764 ave 325764 max 325764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325764 Ave neighs/atom = 616.977 Neighbor list builds = 0 Dangerous builds = 0 528 -2349.80547932839 eV 2.11839430486684 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10