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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -51.0637 0) to (36.1055 51.0637 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90321 4.72786 4.01172 Created 649 atoms create_atoms CPU = 0.000647068 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90321 4.72786 4.01172 Created 649 atoms create_atoms CPU = 0.000494957 secs 649 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX42uXs3/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 = 7 18 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 3 atoms, new total = 1295 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 = 7 18 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) = 605.8 | 605.8 | 605.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -131793.3 0 -131793.3 3292.9673 15 0 -132942.14 0 -132942.14 -863.26554 Loop time of 24.3256 on 1 procs for 15 steps with 1295 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -131793.299359 -132942.144386 -132942.14491 Force two-norm initial, final = 829.308 11.2986 Force max component initial, final = 190.868 3.04018 Final line search alpha, max atom move = 5.68162e-11 1.72731e-10 Iterations, force evaluations = 15 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.45 | 21.45 | 21.45 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079076 | 0.0079076 | 0.0079076 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8654 | 2.8654 | 2.8654 | 0.0 | 11.78 Other | | 0.002286 | | | 0.01 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16048 ave 16048 max 16048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709442 ave 709442 max 709442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709442 Ave neighs/atom = 547.832 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 606.7 | 606.7 | 606.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -132942.14 0 -132942.14 -863.25765 14792.63 16 0 -132942.15 0 -132942.15 -863.26152 14792.63 Loop time of 12.9254 on 1 procs for 1 steps with 1295 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132942.143204 -132942.143204 -132942.14784 Force two-norm initial, final = 397.642 397.639 Force max component initial, final = 393.435 393.433 Final line search alpha, max atom move = 1.21198e-12 4.76834e-10 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.698 | 11.698 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039365 | 0.0039365 | 0.0039365 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.214 | 1.214 | 1.214 | 0.0 | 9.39 Other | | 0.009673 | | | 0.07 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16029 ave 16029 max 16029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714088 ave 714088 max 714088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714088 Ave neighs/atom = 551.419 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 = 7 18 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) = 606.2 | 606.2 | 606.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -132942.14 0 -132942.14 -863.26143 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1295 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: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16029 ave 16029 max 16029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714088 ave 714088 max 714088 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 = 714088 Ave neighs/atom = 551.419 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) = 606.2 | 606.2 | 606.2 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 -5764.9166 -132942.14 36.105464 102.12735 4.0117182 -863.24819 -874.68623 1847.8887 -4737.6579 265.71053 2.1077079 481.32698 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1295 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 | | 1.907e-06 | | |100.00 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16029 ave 16029 max 16029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714088 ave 714088 max 714088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795834 ave 795834 max 795834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795834 Ave neighs/atom = 614.544 Neighbor list builds = 0 Dangerous builds = 0 1295 -5764.91662579721 eV 2.10770792259975 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:39