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 -51.3111 0) to (25.6538 51.3111 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1046 4.1046 3.62799 Created 402 atoms create_atoms CPU = 0.000242949 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1046 4.1046 3.62799 Created 402 atoms create_atoms CPU = 0.000104904 secs 402 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsPrn0T/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 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 = 796 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 = 5 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) = 614 | 614 | 614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -78466.717 0 -78466.717 887.5647 215 0 -79474.673 0 -79474.673 -57538.026 Loop time of 125.308 on 1 procs for 215 steps with 796 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -78466.717369 -79474.6738167 -79474.6729055 Force two-norm initial, final = 400.32 9.24953 Force max component initial, final = 81.1712 0.974024 Final line search alpha, max atom move = 1.34795e-10 1.31294e-10 Iterations, force evaluations = 215 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.9 | 112.9 | 112.9 | 0.0 | 90.09 Neigh | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.23 Comm | 0.042872 | 0.042872 | 0.042872 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 12.067 | 12.067 | 12.067 | 0.0 | 9.63 Other | | 0.01168 | | | 0.01 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434383 ave 434383 max 434383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434383 Ave neighs/atom = 545.707 Neighbor list builds = 4 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 : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 614.8 | 614.8 | 614.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215 0 -79474.674 0 -79474.674 -57538.036 9551.2109 352 0 -81029.081 0 -81029.081 -8196.3067 9168.7789 Loop time of 37.2622 on 1 procs for 137 steps with 796 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 = -79474.6742535 -81029.0421036 -81029.080871 Force two-norm initial, final = 14250.4 628.107 Force max component initial, final = 14148.6 497.052 Final line search alpha, max atom move = 1.42314e-07 7.07375e-05 Iterations, force evaluations = 137 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.445 | 34.445 | 34.445 | 0.0 | 92.44 Neigh | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.65 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.53 | 2.53 | 2.53 | 0.0 | 6.79 Other | | 0.03296 | | | 0.09 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13470 ave 13470 max 13470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448416 ave 448416 max 448416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448416 Ave neighs/atom = 563.337 Neighbor list builds = 3 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) = 613.6 | 613.6 | 613.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -81029.082 0 -81029.082 -8196.2883 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13484 ave 13484 max 13484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449021 ave 449021 max 449021 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 = 449021 Ave neighs/atom = 564.097 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) = 613.6 | 613.6 | 613.6 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 -3513.7536 -81029.084 22.430697 102.62227 3.9831543 -8196.2932 -8304.8941 2142.3254 -31192.172 4135.1646 2.1152503 3097.4414 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13484 ave 13484 max 13484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449021 ave 449021 max 449021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 493972 ave 493972 max 493972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493972 Ave neighs/atom = 620.568 Neighbor list builds = 0 Dangerous builds = 0 796 -3513.75359767866 eV 2.11525029010801 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:44