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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -37.7068 0) to (26.6602 37.7068 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92448 4.88745 5.13075 Created 440 atoms create_atoms CPU = 0.000339985 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.92448 4.88745 5.13075 Created 440 atoms create_atoms CPU = 0.000195026 secs 440 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoCp6aZ/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 13 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 = 864 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 = 5 13 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) = 488.9 | 488.9 | 488.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -84957.91 0 -84957.91 1988.223 24 0 -85688.069 0 -85688.069 -2786.5701 Loop time of 27.9222 on 1 procs for 24 steps with 864 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -84957.9100295 -85688.0693868 -85688.0687157 Force two-norm initial, final = 546.147 6.97077 Force max component initial, final = 80.4204 0.430988 Final line search alpha, max atom move = 2.0556e-10 8.85938e-11 Iterations, force evaluations = 24 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.176 | 25.176 | 25.176 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080428 | 0.0080428 | 0.0080428 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7362 | 2.7362 | 2.7362 | 0.0 | 9.80 Other | | 0.002357 | | | 0.01 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082 ave 11082 max 11082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 459434 ave 459434 max 459434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459434 Ave neighs/atom = 531.752 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 488.9 | 488.9 | 488.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -85688.071 0 -85688.071 -2786.5923 10315.571 25 0 -85688.071 0 -85688.071 -2796.8718 10315.678 Loop time of 2.32342 on 1 procs for 1 steps with 864 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -85688.0712382 -85688.0712382 -85688.0709132 Force two-norm initial, final = 833.46 830.817 Force max component initial, final = 791.973 789.41 Final line search alpha, max atom move = 9.86461e-09 7.78722e-06 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1512 | 2.1512 | 2.1512 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 7.32 Other | | 0.001412 | | | 0.06 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11115 ave 11115 max 11115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465476 ave 465476 max 465476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465476 Ave neighs/atom = 538.745 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 = 5 13 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) = 489.1 | 489.1 | 489.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -85688.067 0 -85688.067 -2796.8511 Loop time of 1.90735e-06 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11115 ave 11115 max 11115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465476 ave 465476 max 465476 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 = 465476 Ave neighs/atom = 538.745 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) = 489.1 | 489.1 | 489.1 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 -3715.7865 -85688.073 26.660371 75.413583 5.1307638 -2796.8585 -2833.9168 5316.8048 -15562.425 1743.8699 2.2812935 543.31792 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11115 ave 11115 max 11115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465476 ave 465476 max 465476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526944 ave 526944 max 526944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526944 Ave neighs/atom = 609.889 Neighbor list builds = 0 Dangerous builds = 0 864 -3715.78651203124 eV 2.28129350902996 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:31