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 -31.7183 0) to (6.34308 31.7183 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.80585 3.80585 2.83671 Created 51 atoms create_atoms CPU = 0.000252008 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.80585 3.80585 2.83671 Created 51 atoms create_atoms CPU = 8.4877e-05 secs 51 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5NblEx/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 = 2 11 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 = 100 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 = 2 11 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) = 217.9 | 217.9 | 217.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10144.151 0 -10144.151 553.28573 28 0 -10250.336 0 -10250.336 -2261.6334 Loop time of 4.09778 on 1 procs for 28 steps with 100 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 = -10144.150729 -10250.3277948 -10250.3360315 Force two-norm initial, final = 274.157 1.28988 Force max component initial, final = 92.5667 0.303955 Final line search alpha, max atom move = 0.204087 0.0620334 Iterations, force evaluations = 28 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8663 | 3.8663 | 3.8663 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028343 | 0.0028343 | 0.0028343 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.22796 | 0.22796 | 0.22796 | 0.0 | 5.56 Other | | 0.0006609 | | | 0.02 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 597.16 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 217.9 | 217.9 | 217.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -10250.336 0 -10250.336 -2261.6334 1141.4453 34 0 -10250.856 0 -10250.856 4074.9268 1137.1521 Loop time of 0.611732 on 1 procs for 6 steps with 100 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10250.3360315 -10250.8554161 -10250.8558889 Force two-norm initial, final = 213.701 3.17317 Force max component initial, final = 211.484 2.32684 Final line search alpha, max atom move = 0.000185658 0.000431997 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5883 | 0.5883 | 0.5883 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.022312 | 0.022312 | 0.022312 | 0.0 | 3.65 Other | | 0.0007656 | | | 0.13 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59879 ave 59879 max 59879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59879 Ave neighs/atom = 598.79 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 = 2 11 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) = 218 | 218 | 218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10250.856 0 -10250.856 4074.9268 Loop time of 1.90735e-06 on 1 procs for 0 steps with 100 atoms 157.3% 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: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60784 ave 60784 max 60784 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 = 60784 Ave neighs/atom = 607.84 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) = 218 | 218 | 218 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 -444.51918 -10250.856 6.3512428 63.436508 2.8224131 4074.9268 4128.9196 -75.821877 12604.028 -141.44719 2.1456669 63.857846 Loop time of 2.14577e-06 on 1 procs for 0 steps with 100 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: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60784 ave 60784 max 60784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62380 ave 62380 max 62380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62380 Ave neighs/atom = 623.8 Neighbor list builds = 0 Dangerous builds = 0 100 -444.519179837005 eV 2.14566691416058 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:05