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 -51.3779 0) to (18.1638 51.3779 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87322 4.38568 4.01172 Created 330 atoms create_atoms CPU = 0.000705004 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87322 4.38568 4.01172 Created 330 atoms create_atoms CPU = 0.000531912 secs 330 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5lPCrg/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 18 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 8 atoms, new total = 652 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 = 4 18 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) = 450.3 | 450.3 | 450.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66708.207 0 -66708.207 -2083.1632 45 0 -67127.781 0 -67127.781 -8068.9976 Loop time of 15.3376 on 1 procs for 45 steps with 652 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -66708.2066603 -67127.7197057 -67127.7805787 Force two-norm initial, final = 468.875 3.62072 Force max component initial, final = 134.515 0.318209 Final line search alpha, max atom move = 0.0945756 0.0300948 Iterations, force evaluations = 45 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.364 | 13.364 | 13.364 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079875 | 0.0079875 | 0.0079875 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9629 | 1.9629 | 1.9629 | 0.0 | 12.80 Other | | 0.002532 | | | 0.02 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12452 ave 12452 max 12452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361483 ave 361483 max 361483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361483 Ave neighs/atom = 554.422 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 451.1 | 451.1 | 451.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -67127.781 0 -67127.781 -8068.9976 7487.6252 48 0 -67129.536 0 -67129.536 -1396.388 7457.7172 Loop time of 0.886555 on 1 procs for 3 steps with 652 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -67127.7805787 -67129.5261168 -67129.5364608 Force two-norm initial, final = 1240.01 13.6368 Force max component initial, final = 935.51 11.665 Final line search alpha, max atom move = 1.19189e-05 0.000139034 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8086 | 0.8086 | 0.8086 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.076781 | 0.076781 | 0.076781 | 0.0 | 8.66 Other | | 0.0008295 | | | 0.09 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12445 ave 12445 max 12445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363020 ave 363020 max 363020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363020 Ave neighs/atom = 556.779 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 18 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) = 451.3 | 451.3 | 451.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -67129.536 0 -67129.536 -1396.388 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 atoms 314.6% 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12445 ave 12445 max 12445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363978 ave 363978 max 363978 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 = 363978 Ave neighs/atom = 558.248 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) = 451.3 | 451.3 | 451.3 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 -2911.0122 -67129.536 18.123887 102.75579 4.0044995 -1396.388 -1414.8901 -51.827456 -4301.3196 108.47668 2.1270047 326.19619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 atoms 314.6% 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12445 ave 12445 max 12445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363978 ave 363978 max 363978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398472 ave 398472 max 398472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398472 Ave neighs/atom = 611.153 Neighbor list builds = 0 Dangerous builds = 0 652 -2911.01219388632 eV 2.1270046512727 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:17