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 -29.7545 0) to (36.4382 29.7545 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63759 4.32752 4.63233 Created 663 atoms create_atoms CPU = 0.000745058 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63759 4.32752 4.63233 Created 663 atoms create_atoms CPU = 0.000586033 secs 663 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXDMlhzo/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 = 7 10 2 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 = 1317 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 = 7 10 2 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) = 474.1 | 474.1 | 474.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -133033.12 0 -133033.12 3065.1353 63 0 -134932.67 0 -134932.67 -4593.9346 Loop time of 26.0395 on 1 procs for 63 steps with 1317 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -133033.119444 -134932.587591 -134932.669354 Force two-norm initial, final = 1237.62 4.2887 Force max component initial, final = 176.103 0.729208 Final line search alpha, max atom move = 0.0731951 0.0533744 Iterations, force evaluations = 63 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.475 | 21.475 | 21.475 | 0.0 | 82.47 Neigh | 0.092452 | 0.092452 | 0.092452 | 0.0 | 0.36 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4572 | 4.4572 | 4.4572 | 0.0 | 17.12 Other | | 0.004706 | | | 0.02 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12081 ave 12081 max 12081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 679983 ave 679983 max 679983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679983 Ave neighs/atom = 516.312 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 475.7 | 475.7 | 475.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -134932.67 0 -134932.67 -4593.9346 15067.167 66 0 -134934.04 0 -134934.04 -987.73584 15033.963 Loop time of 1.47322 on 1 procs for 3 steps with 1317 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 = -134932.669354 -134934.016858 -134934.040197 Force two-norm initial, final = 1452.67 5.23945 Force max component initial, final = 1335.13 0.865985 Final line search alpha, max atom move = 6.40161e-06 5.5437e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 12.72 Other | | 0.001234 | | | 0.08 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12461 ave 12461 max 12461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 678145 ave 678145 max 678145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678145 Ave neighs/atom = 514.916 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 = 7 10 2 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) = 475.9 | 475.9 | 475.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -134934.04 0 -134934.04 -987.73584 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1317 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12463 ave 12463 max 12463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 679464 ave 679464 max 679464 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 = 679464 Ave neighs/atom = 515.918 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) = 475.9 | 475.9 | 475.9 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 -5851.2937 -134934.04 36.428523 59.509071 6.9350365 -987.73584 -1000.8233 0.84340367 -3006.5915 3.278119 2.0720444 1241.403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1317 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: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12463 ave 12463 max 12463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 679464 ave 679464 max 679464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811362 ave 811362 max 811362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811362 Ave neighs/atom = 616.068 Neighbor list builds = 0 Dangerous builds = 0 1317 -5851.2937388269 eV 2.07204439293949 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:29