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 -33.5673 0) to (41.1079 33.5673 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69804 4.31543 4.63233 Created 842 atoms create_atoms CPU = 0.000959873 secs 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69804 4.31543 4.63233 Created 842 atoms create_atoms CPU = 0.000766039 secs 842 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX0vQqjs/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 12 2 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 = 1676 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 = 7 12 2 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) = 556.3 | 556.3 | 556.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -168885.79 0 -168885.79 8828.6537 88 0 -171906.18 0 -171906.18 -4820.8557 Loop time of 48.4804 on 1 procs for 88 steps with 1676 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 = -168885.786832 -171906.018615 -171906.177299 Force two-norm initial, final = 1558.27 6.36716 Force max component initial, final = 211.34 0.51136 Final line search alpha, max atom move = 0.115021 0.0588173 Iterations, force evaluations = 88 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.177 | 39.177 | 39.177 | 0.0 | 80.81 Neigh | 0.34312 | 0.34312 | 0.34312 | 0.0 | 0.71 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9328 | 8.9328 | 8.9328 | 0.0 | 18.43 Other | | 0.008629 | | | 0.02 Nlocal: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857591 ave 857591 max 857591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857591 Ave neighs/atom = 511.689 Neighbor list builds = 3 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 557.9 | 557.9 | 557.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -171906.18 0 -171906.18 -4820.8557 19176.187 90 0 -171907.05 0 -171907.05 -2004.158 19143.332 Loop time of 1.1305 on 1 procs for 2 steps with 1676 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 = -171906.177299 -171907.020827 -171907.052456 Force two-norm initial, final = 1348.14 51.8226 Force max component initial, final = 1177.83 46.6683 Final line search alpha, max atom move = 5.34094e-06 0.000249253 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97864 | 0.97864 | 0.97864 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 13.33 Other | | 0.0008793 | | | 0.08 Nlocal: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 856729 ave 856729 max 856729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856729 Ave neighs/atom = 511.175 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 12 2 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) = 558.1 | 558.1 | 558.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -171907.05 0 -171907.05 -2004.158 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1676 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: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857792 ave 857792 max 857792 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 = 857792 Ave neighs/atom = 511.809 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) = 558.1 | 558.1 | 558.1 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 -7454.5953 -171907.05 41.090148 67.134559 6.9395879 -2004.158 -2030.7131 169.30021 -6339.4389 77.99937 2.0874378 1351.0714 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1676 atoms 335.5% 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: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857792 ave 857792 max 857792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03029e+06 ave 1.03029e+06 max 1.03029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1030292 Ave neighs/atom = 614.733 Neighbor list builds = 0 Dangerous builds = 0 1676 -7454.59528393032 eV 2.08743778685127 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:51