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 -34.0434 0) to (12.0352 34.0434 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01172 4.72786 4.01172 Created 146 atoms create_atoms CPU = 0.000174999 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01172 4.72786 4.01172 Created 146 atoms create_atoms CPU = 8.29697e-05 secs 146 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKIi5zO/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 12 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 2 atoms, new total = 290 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 = 3 12 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) = 289.8 | 289.8 | 289.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -28946.743 0 -28946.743 12023.93 55 0 -29603.95 0 -29603.95 8927.9546 Loop time of 13.4783 on 1 procs for 55 steps with 290 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -28946.7434612 -29603.9273265 -29603.94986 Force two-norm initial, final = 931.513 9.02072 Force max component initial, final = 207.043 1.65012 Final line search alpha, max atom move = 1.49692e-10 2.47009e-10 Iterations, force evaluations = 55 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.134 | 12.134 | 12.134 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067866 | 0.0067866 | 0.0067866 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3357 | 1.3357 | 1.3357 | 0.0 | 9.91 Other | | 0.001749 | | | 0.01 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7984 ave 7984 max 7984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167055 ave 167055 max 167055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167055 Ave neighs/atom = 576.052 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 289.8 | 289.8 | 289.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -29603.949 0 -29603.949 8927.9939 3287.3425 57 0 -29604.019 0 -29604.019 8162.02 3288.8373 Loop time of 0.737245 on 1 procs for 2 steps with 290 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -29603.9492127 -29604.0063133 -29604.0187911 Force two-norm initial, final = 490.936 426.305 Force max component initial, final = 446.024 391.466 Final line search alpha, max atom move = 1.55351e-07 6.08147e-05 Iterations, force evaluations = 2 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68344 | 0.68344 | 0.68344 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.052716 | 0.052716 | 0.052716 | 0.0 | 7.15 Other | | 0.0007415 | | | 0.10 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7970 ave 7970 max 7970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168714 ave 168714 max 168714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168714 Ave neighs/atom = 581.772 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 12 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) = 289.9 | 289.9 | 289.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29604.016 0 -29604.016 8162.0347 Loop time of 9.53674e-07 on 1 procs for 0 steps with 290 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: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7970 ave 7970 max 7970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168586 ave 168586 max 168586 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 = 168586 Ave neighs/atom = 581.331 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) = 289.9 | 289.9 | 289.9 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 -1283.7517 -29604.018 12.036866 68.086789 4.0129719 8162.0261 8270.173 3561.1382 12977.012 8272.3686 2.0661544 222.49492 Loop time of 2.14577e-06 on 1 procs for 0 steps with 290 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 | | 2.146e-06 | | |100.00 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7970 ave 7970 max 7970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168586 ave 168586 max 168586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180516 ave 180516 max 180516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180516 Ave neighs/atom = 622.469 Neighbor list builds = 0 Dangerous builds = 0 290 -1283.75171044996 eV 2.06615444984427 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:14