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 -36.3305 0) to (18.1638 36.3305 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98718 3.98718 2.83671 Created 165 atoms create_atoms CPU = 0.00020504 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98718 3.98718 2.83671 Created 165 atoms create_atoms CPU = 6.19888e-05 secs 165 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX052ZqP/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 = 4 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 4 atoms, new total = 326 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 = 4 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) = 328.3 | 328.3 | 328.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33023.323 0 -33023.323 917.34617 32 0 -33388.72 0 -33388.72 -10520.435 Loop time of 7.36802 on 1 procs for 32 steps with 326 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33023.3233633 -33388.7180601 -33388.7203004 Force two-norm initial, final = 478.209 3.05154 Force max component initial, final = 206.979 0.317846 Final line search alpha, max atom move = 0.114931 0.0365305 Iterations, force evaluations = 32 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6562 | 6.6562 | 6.6562 | 0.0 | 90.34 Neigh | 0.054472 | 0.054472 | 0.054472 | 0.0 | 0.74 Comm | 0.003499 | 0.003499 | 0.003499 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.65299 | 0.65299 | 0.65299 | 0.0 | 8.86 Other | | 0.0008366 | | | 0.01 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188704 ave 188704 max 188704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188704 Ave neighs/atom = 578.847 Neighbor list builds = 1 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 328.3 | 328.3 | 328.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -33388.721 0 -33388.721 -10520.43 3743.8982 38 0 -33391.664 0 -33391.664 -3768.8238 3728.7205 Loop time of 1.02725 on 1 procs for 6 steps with 326 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 = -33388.7206012 -33391.6551725 -33391.6639522 Force two-norm initial, final = 749.275 12.9354 Force max component initial, final = 741.475 9.37169 Final line search alpha, max atom move = 1.93367e-05 0.000181218 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96286 | 0.96286 | 0.96286 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.062962 | 0.062962 | 0.062962 | 0.0 | 6.13 Other | | 0.0009828 | | | 0.10 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217 ave 9217 max 9217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188291 ave 188291 max 188291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188291 Ave neighs/atom = 577.58 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 = 4 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) = 328.5 | 328.5 | 328.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33391.664 0 -33391.664 -3768.8252 Loop time of 9.53674e-07 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190206 ave 190206 max 190206 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 = 190206 Ave neighs/atom = 583.454 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) = 328.5 | 328.5 | 328.5 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 -1447.9996 -33391.665 18.188812 72.660981 2.8213323 -3768.8326 -3818.7696 -150.1686 -11132.449 -173.69115 2.197448 100.87922 Loop time of 1.19209e-06 on 1 procs for 0 steps with 326 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 | | 1.192e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190206 ave 190206 max 190206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201950 ave 201950 max 201950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201950 Ave neighs/atom = 619.479 Neighbor list builds = 0 Dangerous builds = 0 326 -1447.9996438725 eV 2.19744804285763 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:09