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 -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 = 0.000591993 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 = 0.000446081 secs 440 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhPoetN/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 32 atoms, new total = 848 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 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) = 476 | 476 | 476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -83579.415 0 -83579.415 -3767.1411 483 0 -86206.469 0 -86206.469 -95038.585 Loop time of 234.313 on 1 procs for 483 steps with 848 atoms 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -83579.4148687 -86206.4016467 -86206.4691366 Force two-norm initial, final = 292.045 3.91847 Force max component initial, final = 47.5937 0.643879 Final line search alpha, max atom move = 0.102133 0.0657615 Iterations, force evaluations = 483 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.58 | 202.58 | 202.58 | 0.0 | 86.46 Neigh | 1.8805 | 1.8805 | 1.8805 | 0.0 | 0.80 Comm | 0.098649 | 0.098649 | 0.098649 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 29.726 | 29.726 | 29.726 | 0.0 | 12.69 Other | | 0.0292 | | | 0.01 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 440639 ave 440639 max 440639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440639 Ave neighs/atom = 519.621 Neighbor list builds = 18 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 : 483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 476.7 | 476.7 | 476.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 483 0 -86206.469 0 -86206.469 -95038.585 10315.571 532 0 -86789.796 0 -86789.796 -7906.3266 9714.1022 Loop time of 14.1816 on 1 procs for 49 steps with 848 atoms 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -86206.4691366 -86789.7739234 -86789.7960341 Force two-norm initial, final = 24312.9 30.0149 Force max component initial, final = 21917.2 13.8563 Final line search alpha, max atom move = 8.11636e-06 0.000112463 Iterations, force evaluations = 49 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.664 | 12.664 | 12.664 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038106 | 0.0038106 | 0.0038106 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5023 | 1.5023 | 1.5023 | 0.0 | 10.59 Other | | 0.01174 | | | 0.08 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11288 ave 11288 max 11288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 440683 ave 440683 max 440683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440683 Ave neighs/atom = 519.673 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) = 479.8 | 479.8 | 479.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -86789.796 0 -86789.796 -7906.3266 Loop time of 1.90735e-06 on 1 procs for 0 steps with 848 atoms 104.9% 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: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11822 ave 11822 max 11822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 468316 ave 468316 max 468316 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 = 468316 Ave neighs/atom = 552.259 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) = 479.8 | 479.8 | 479.8 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 -3763.5617 -86789.796 26.313978 75.413583 4.8951566 -7906.3266 -8011.0855 -27.248073 -24100.56 94.551984 2.184689 2759.8524 Loop time of 1.90735e-06 on 1 procs for 0 steps with 848 atoms 209.7% 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: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11822 ave 11822 max 11822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 468316 ave 468316 max 468316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526178 ave 526178 max 526178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526178 Ave neighs/atom = 620.493 Neighbor list builds = 0 Dangerous builds = 0 848 -3763.56173273296 eV 2.1846889641999 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:04:10