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 -46.4646 0) to (23.2305 46.4646 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09937 5.09937 3.62799 Created 329 atoms create_atoms CPU = 0.000190973 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09937 5.09937 3.62799 Created 329 atoms create_atoms CPU = 7.89165e-05 secs 329 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfHH2Sb/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 16 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 2 atoms, new total = 656 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 = 4 16 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) = 550.8 | 550.8 | 550.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -64455.775 0 -64455.775 4835.5242 253 0 -65595.152 0 -65595.152 -48618.338 Loop time of 114.42 on 1 procs for 253 steps with 656 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 = -64455.7746052 -65595.112519 -65595.1520541 Force two-norm initial, final = 424.058 4.74809 Force max component initial, final = 96.88 0.559885 Final line search alpha, max atom move = 0.0530089 0.0296789 Iterations, force evaluations = 253 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.27 | 103.27 | 103.27 | 0.0 | 90.25 Neigh | 0.34868 | 0.34868 | 0.34868 | 0.0 | 0.30 Comm | 0.041898 | 0.041898 | 0.041898 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 10.751 | 10.751 | 10.751 | 0.0 | 9.40 Other | | 0.01114 | | | 0.01 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12784 ave 12784 max 12784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361471 ave 361471 max 361471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361471 Ave neighs/atom = 551.023 Neighbor list builds = 5 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 550.8 | 550.8 | 550.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -65595.152 0 -65595.152 -48618.33 7832.0507 323 0 -65983.68 0 -65983.68 -41429.744 7839.6612 Loop time of 16.6421 on 1 procs for 70 steps with 656 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -65595.1519992 -65983.6508533 -65983.6802612 Force two-norm initial, final = 9968.82 132.291 Force max component initial, final = 9688.15 101.97 Final line search alpha, max atom move = 1.82356e-06 0.000185949 Iterations, force evaluations = 70 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 93.27 Neigh | 0.053602 | 0.053602 | 0.053602 | 0.0 | 0.32 Comm | 0.0056198 | 0.0056198 | 0.0056198 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0461 | 1.0461 | 1.0461 | 0.0 | 6.29 Other | | 0.01457 | | | 0.09 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11384 ave 11384 max 11384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364257 ave 364257 max 364257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364257 Ave neighs/atom = 555.27 Neighbor list builds = 1 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 16 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) = 547.9 | 547.9 | 547.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -65983.678 0 -65983.678 -41429.744 Loop time of 9.53674e-07 on 1 procs for 0 steps with 656 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: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11454 ave 11454 max 11454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362486 ave 362486 max 362486 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 = 362486 Ave neighs/atom = 552.57 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) = 547.9 | 547.9 | 547.9 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 -2861.3231 -65983.679 21.976959 92.929102 3.838645 -41429.759 -41978.704 -512.53613 -126379.69 956.11377 2.1585499 231.89898 Loop time of 9.53674e-07 on 1 procs for 0 steps with 656 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: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11454 ave 11454 max 11454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362486 ave 362486 max 362486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395946 ave 395946 max 395946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395946 Ave neighs/atom = 603.576 Neighbor list builds = 0 Dangerous builds = 0 656 -2861.32310221943 eV 2.15854990526316 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:12