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 -41.686 0) to (29.4739 41.686 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25204 5.68397 5.13075 Created 532 atoms create_atoms CPU = 0.000857115 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25204 5.68397 5.13075 Created 532 atoms create_atoms CPU = 0.000619888 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbzhZ1n/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 14 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 16 atoms, new total = 1048 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 14 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) = 574.8 | 574.8 | 574.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -103552.38 0 -103552.38 -108.18373 588 0 -106571.02 0 -106571.02 -76662.171 Loop time of 424.516 on 1 procs for 588 steps with 1048 atoms 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -103552.377953 -106570.919024 -106571.021727 Force two-norm initial, final = 523.521 5.15896 Force max component initial, final = 109.857 0.455175 Final line search alpha, max atom move = 0.0722482 0.0328856 Iterations, force evaluations = 588 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.51 | 364.51 | 364.51 | 0.0 | 85.86 Neigh | 2.9828 | 2.9828 | 2.9828 | 0.0 | 0.70 Comm | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 56.589 | 56.589 | 56.589 | 0.0 | 13.33 Other | | 0.1623 | | | 0.04 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12580 ave 12580 max 12580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545905 ave 545905 max 545905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545905 Ave neighs/atom = 520.902 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 : 588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 574.7 | 574.7 | 574.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 588 0 -106571.02 0 -106571.02 -76662.171 12607.804 629 0 -107242.47 0 -107242.47 14671.28 11855.453 Loop time of 19.9276 on 1 procs for 41 steps with 1048 atoms 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -106571.021727 -107242.429054 -107242.471599 Force two-norm initial, final = 29370.7 96.3525 Force max component initial, final = 24879.1 47.9301 Final line search alpha, max atom move = 6.7552e-06 0.000323778 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038235 | 0.0038235 | 0.0038235 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7941 | 1.7941 | 1.7941 | 0.0 | 9.00 Other | | 0.02463 | | | 0.12 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12627 ave 12627 max 12627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 546221 ave 546221 max 546221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546221 Ave neighs/atom = 521.203 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 14 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) = 577.2 | 577.2 | 577.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -107242.47 0 -107242.47 14671.28 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584715 ave 584715 max 584715 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 = 584715 Ave neighs/atom = 557.934 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) = 577.2 | 577.2 | 577.2 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 -4650.4737 -107242.47 28.873725 83.372087 4.9248687 14671.28 14865.675 -275.16685 45059.838 -187.64657 2.1675455 2151.3353 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584715 ave 584715 max 584715 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660690 ave 660690 max 660690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660690 Ave neighs/atom = 630.429 Neighbor list builds = 0 Dangerous builds = 0 1048 -4650.47368097207 eV 2.16754553255403 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:07:28