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 -55.2635 0) to (27.6299 55.2635 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76378 4.76378 3.62799 Created 466 atoms create_atoms CPU = 0.000487089 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76378 4.76378 3.62799 Created 466 atoms create_atoms CPU = 0.000336885 secs 466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkjfpsu/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 = 5 19 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 16 atoms, new total = 916 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 = 5 19 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) = 681.1 | 681.1 | 681.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -90775.863 0 -90775.863 -4222.2504 111 0 -91473.96 0 -91473.96 -56171.388 Loop time of 102.681 on 1 procs for 111 steps with 916 atoms 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -90775.8628243 -91473.8813677 -91473.9602319 Force two-norm initial, final = 232.872 4.33431 Force max component initial, final = 57.7706 0.383725 Final line search alpha, max atom move = 0.110558 0.0424239 Iterations, force evaluations = 111 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.115 | 92.115 | 92.115 | 0.0 | 89.71 Neigh | 0.18281 | 0.18281 | 0.18281 | 0.0 | 0.18 Comm | 0.030974 | 0.030974 | 0.030974 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 10.343 | 10.343 | 10.343 | 0.0 | 10.07 Other | | 0.008728 | | | 0.01 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 502249 ave 502249 max 502249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502249 Ave neighs/atom = 548.307 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 681.1 | 681.1 | 681.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -91473.96 0 -91473.96 -56171.388 11079.349 411 0 -92630.016 0 -92630.016 -33935.189 10746.564 Loop time of 159.766 on 1 procs for 300 steps with 916 atoms 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -91473.9602319 -92629.9315333 -92630.0162157 Force two-norm initial, final = 13818.6 180.648 Force max component initial, final = 13815.2 123.173 Final line search alpha, max atom move = 6.44548e-06 0.00079391 Iterations, force evaluations = 300 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146 | 146 | 146 | 0.0 | 91.39 Neigh | 0.58658 | 0.58658 | 0.58658 | 0.0 | 0.37 Comm | 0.053805 | 0.053805 | 0.053805 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 12.973 | 12.973 | 12.973 | 0.0 | 8.12 Other | | 0.1495 | | | 0.09 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505130 ave 505130 max 505130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505130 Ave neighs/atom = 551.452 Neighbor list builds = 3 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 = 5 19 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) = 678.5 | 678.5 | 678.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -92630.016 0 -92630.016 -33935.189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 atoms 419.4% 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504859 ave 504859 max 504859 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 = 504859 Ave neighs/atom = 551.156 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) = 678.5 | 678.5 | 678.5 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 -4016.8176 -92630.016 24.746286 110.52701 3.9290829 -33935.189 -34384.83 713.21015 -104155.3 287.60301 2.1936009 1021.982 Loop time of 2.14577e-06 on 1 procs for 0 steps with 916 atoms 186.4% 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504859 ave 504859 max 504859 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556000 ave 556000 max 556000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556000 Ave neighs/atom = 606.987 Neighbor list builds = 0 Dangerous builds = 0 916 -4016.81764749278 eV 2.19360092195517 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:04:26