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 -65.7093 0) to (23.2305 65.7093 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23256 5.60902 5.13075 Created 658 atoms create_atoms CPU = 0.00113106 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23256 5.60902 5.13075 Created 658 atoms create_atoms CPU = 0.000858068 secs 658 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhTUwse/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 22 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 20 atoms, new total = 1296 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 22 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) = 733.2 | 733.2 | 733.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -128691.17 0 -128691.17 -3342.7223 336 0 -131434.99 0 -131434.99 -80558.152 Loop time of 296.537 on 1 procs for 336 steps with 1296 atoms 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128691.166132 -131434.865566 -131434.994233 Force two-norm initial, final = 255.503 6.02731 Force max component initial, final = 55.7339 0.395983 Final line search alpha, max atom move = 0.133929 0.0530334 Iterations, force evaluations = 336 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.7 | 255.7 | 255.7 | 0.0 | 86.23 Neigh | 2.2402 | 2.2402 | 2.2402 | 0.0 | 0.76 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 38.304 | 38.304 | 38.304 | 0.0 | 12.92 Other | | 0.1157 | | | 0.04 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16379 ave 16379 max 16379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 681065 ave 681065 max 681065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681065 Ave neighs/atom = 525.513 Neighbor list builds = 10 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 : 336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 733.9 | 733.9 | 733.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336 0 -131434.99 0 -131434.99 -80558.152 15663.743 376 0 -132527.66 0 -132527.66 26171.488 14545.924 Loop time of 25.2121 on 1 procs for 40 steps with 1296 atoms 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -131434.994233 -132527.6437 -132527.65993 Force two-norm initial, final = 41199.4 74.1051 Force max component initial, final = 29650.1 35.8396 Final line search alpha, max atom move = 7.79075e-06 0.000279217 Iterations, force evaluations = 40 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.631 | 22.631 | 22.631 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057447 | 0.0057447 | 0.0057447 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5468 | 2.5468 | 2.5468 | 0.0 | 10.10 Other | | 0.02818 | | | 0.11 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16489 ave 16489 max 16489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 678669 ave 678669 max 678669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678669 Ave neighs/atom = 523.664 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 22 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) = 737.8 | 737.8 | 737.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -132527.66 0 -132527.66 26171.488 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17282 ave 17282 max 17282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733101 ave 733101 max 733101 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 = 733101 Ave neighs/atom = 565.664 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) = 737.8 | 737.8 | 737.8 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 -5746.9432 -132527.66 22.412152 131.41859 4.9385669 26171.488 26518.261 103.72427 79286.286 164.77156 2.2286163 2379.4292 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17282 ave 17282 max 17282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733101 ave 733101 max 733101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824796 ave 824796 max 824796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824796 Ave neighs/atom = 636.417 Neighbor list builds = 0 Dangerous builds = 0 1296 -5746.94321490959 eV 2.22861631253951 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:05:27