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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -54.2724 0) to (31.3325 54.2724 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62283 4.15177 4.91333 Created 734 atoms create_atoms CPU = 0.00037694 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62283 4.15177 4.91333 Created 733 atoms create_atoms CPU = 0.000253201 secs 733 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeDS2ux/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 = 6 19 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 3 atoms, new total = 1464 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 = 6 19 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) = 641.3 | 641.3 | 641.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -149147.54 0 -149147.54 4219.1792 50 0 -150287.31 0 -150287.31 -1.1658728 Loop time of 30.4656 on 1 procs for 50 steps with 1464 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -149147.540588 -150287.256975 -150287.314603 Force two-norm initial, final = 850.8 5.66465 Force max component initial, final = 225.477 0.307673 Final line search alpha, max atom move = 0.084703 0.0260608 Iterations, force evaluations = 50 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.45 | 26.45 | 26.45 | 0.0 | 86.82 Neigh | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.40 Comm | 0.010685 | 0.010685 | 0.010685 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8786 | 3.8786 | 3.8786 | 0.0 | 12.73 Other | | 0.003601 | | | 0.01 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16918 ave 16918 max 16918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792719 ave 792719 max 792719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792719 Ave neighs/atom = 541.475 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 642.1 | 642.1 | 642.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -150287.32 0 -150287.32 -1.1739922 16710.139 51 0 -150287.32 0 -150287.32 -1.1698984 16710.139 Loop time of 13.0359 on 1 procs for 1 steps with 1464 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -150287.318637 -150287.318637 -150287.315421 Force two-norm initial, final = 459.127 459.127 Force max component initial, final = 368.792 368.792 Final line search alpha, max atom move = 5.17187e-12 1.90735e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.793 | 11.793 | 11.793 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037737 | 0.0037737 | 0.0037737 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2299 | 1.2299 | 1.2299 | 0.0 | 9.43 Other | | 0.009224 | | | 0.07 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795520 ave 795520 max 795520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795520 Ave neighs/atom = 543.388 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 = 6 19 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) = 641.6 | 641.6 | 641.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -150287.31 0 -150287.31 -1.1688904 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795520 ave 795520 max 795520 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 = 795520 Ave neighs/atom = 543.388 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) = 641.6 | 641.6 | 641.6 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 -6517.0747 -150287.31 31.332521 108.54471 4.9133313 -1.1656738 -1.181119 1136.8323 -2673.7516 1533.3759 2.182721 438.15535 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 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 | | 1.907e-06 | | |100.00 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795520 ave 795520 max 795520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901442 ave 901442 max 901442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901442 Ave neighs/atom = 615.739 Neighbor list builds = 0 Dangerous builds = 0 1464 -6517.07467170223 eV 2.18272104498952 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:45