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 -62.4219 0) to (31.2091 62.4219 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06094 5.06094 3.62799 Created 594 atoms create_atoms CPU = 0.000241041 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06094 5.06094 3.62799 Created 594 atoms create_atoms CPU = 0.000137091 secs 594 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2GIHpB/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 = 6 21 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 9 atoms, new total = 1179 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 = 6 21 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) = 810.9 | 810.9 | 810.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -116470.18 0 -116470.18 1588.5191 374 0 -117970.52 0 -117970.52 -55350.615 Loop time of 270.584 on 1 procs for 374 steps with 1179 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 = -116470.181551 -117970.428501 -117970.516496 Force two-norm initial, final = 408.808 5.07764 Force max component initial, final = 98.3631 1.10352 Final line search alpha, max atom move = 0.0520884 0.0574805 Iterations, force evaluations = 374 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.2 | 242.2 | 242.2 | 0.0 | 89.51 Neigh | 1.3074 | 1.3074 | 1.3074 | 0.0 | 0.48 Comm | 0.085018 | 0.085018 | 0.085018 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 26.962 | 26.962 | 26.962 | 0.0 | 9.96 Other | | 0.02444 | | | 0.01 Nlocal: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18685 ave 18685 max 18685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640110 ave 640110 max 640110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640110 Ave neighs/atom = 542.926 Neighbor list builds = 12 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 811.6 | 811.6 | 811.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 374 0 -117970.51 0 -117970.51 -55350.599 14135.614 446 0 -118698.03 0 -118698.03 -42475.423 14092.198 Loop time of 35.7555 on 1 procs for 72 steps with 1179 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 = -117970.513337 -118698.029576 -118698.026093 Force two-norm initial, final = 19362.7 273.385 Force max component initial, final = 19113.8 226.105 Final line search alpha, max atom move = 5.39814e-10 1.22054e-07 Iterations, force evaluations = 72 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.953 | 32.953 | 32.953 | 0.0 | 92.16 Neigh | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.30 Comm | 0.010153 | 0.010153 | 0.010153 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6564 | 2.6564 | 2.6564 | 0.0 | 7.43 Other | | 0.02826 | | | 0.08 Nlocal: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16489 ave 16489 max 16489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650889 ave 650889 max 650889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650889 Ave neighs/atom = 552.069 Neighbor list builds = 1 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 21 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) = 806.6 | 806.6 | 806.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -118698.03 0 -118698.03 -42475.421 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1179 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: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16678 ave 16678 max 16678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 644900 ave 644900 max 644900 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 = 644900 Ave neighs/atom = 546.989 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) = 806.6 | 806.6 | 806.6 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 -5147.2334 -118698.02 29.454686 124.84381 3.832281 -42475.425 -43038.224 -620.81442 -129671.37 1177.5082 2.0171464 308.11911 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1179 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: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16678 ave 16678 max 16678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 644900 ave 644900 max 644900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710632 ave 710632 max 710632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710632 Ave neighs/atom = 602.741 Neighbor list builds = 0 Dangerous builds = 0 1179 -5147.23344195264 eV 2.0171464304347 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:05:08