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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -44.7325 0) to (15.814 44.7325 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82622 4.7083 5.13075 Created 306 atoms create_atoms CPU = 0.000513077 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82622 4.7083 5.13075 Created 306 atoms create_atoms CPU = 0.000316143 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYg37cL/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 = 3 15 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 12 atoms, new total = 600 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 = 3 15 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) = 444.9 | 444.9 | 444.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59320.37 0 -59320.37 -2729.3555 307 0 -60801.976 0 -60801.976 -79483.032 Loop time of 136.726 on 1 procs for 307 steps with 600 atoms 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -59320.3699803 -60801.9171676 -60801.9764627 Force two-norm initial, final = 248.975 3.95722 Force max component initial, final = 61.1091 0.369043 Final line search alpha, max atom move = 0.0859826 0.0317313 Iterations, force evaluations = 307 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.76 | 120.76 | 120.76 | 0.0 | 88.32 Neigh | 1.0525 | 1.0525 | 1.0525 | 0.0 | 0.77 Comm | 0.08361 | 0.08361 | 0.08361 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 14.792 | 14.792 | 14.792 | 0.0 | 10.82 Other | | 0.04222 | | | 0.03 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10231 ave 10231 max 10231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321126 ave 321126 max 321126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321126 Ave neighs/atom = 535.21 Neighbor list builds = 10 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 444.9 | 444.9 | 444.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -60801.976 0 -60801.976 -79483.032 7258.9958 355 0 -61197.188 0 -61197.188 12020.902 6794.1014 Loop time of 12.7765 on 1 procs for 48 steps with 600 atoms 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -60801.9764627 -61197.1576323 -61197.1884214 Force two-norm initial, final = 16166.8 49.1219 Force max component initial, final = 13707.2 23.9445 Final line search alpha, max atom move = 8.6024e-06 0.00020598 Iterations, force evaluations = 48 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.644 | 11.644 | 11.644 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045605 | 0.0045605 | 0.0045605 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0897 | 1.0897 | 1.0897 | 0.0 | 8.53 Other | | 0.03792 | | | 0.30 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10277 ave 10277 max 10277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321182 ave 321182 max 321182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321182 Ave neighs/atom = 535.303 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 = 3 15 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) = 447.1 | 447.1 | 447.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -61197.188 0 -61197.188 12020.902 Loop time of 2.14577e-06 on 1 procs for 0 steps with 600 atoms 233.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10850 ave 10850 max 10850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341609 ave 341609 max 341609 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 = 341609 Ave neighs/atom = 569.348 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) = 447.1 | 447.1 | 447.1 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 -2653.7612 -61197.188 15.446658 89.46495 4.9163702 12020.902 12180.179 182.22984 36123.68 234.62684 2.1640716 1253.9653 Loop time of 2.14577e-06 on 1 procs for 0 steps with 600 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10850 ave 10850 max 10850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341609 ave 341609 max 341609 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376988 ave 376988 max 376988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376988 Ave neighs/atom = 628.313 Neighbor list builds = 0 Dangerous builds = 0 600 -2653.76123712875 eV 2.16407157317105 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:31