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 -34.279 0) to (41.9795 34.279 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02543 4.22582 4.63233 Created 879 atoms create_atoms CPU = 0.000469923 secs 879 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02543 4.22582 4.63233 Created 879 atoms create_atoms CPU = 0.00033617 secs 879 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhn5MIx/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 12 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 21 atoms, new total = 1737 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 = 7 12 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) = 553.5 | 553.5 | 553.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -175560.82 0 -175560.82 -36.34257 43 0 -177264.58 0 -177264.58 -10191.298 Loop time of 33.5731 on 1 procs for 43 steps with 1737 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -175560.8223 -177264.527113 -177264.577214 Force two-norm initial, final = 1012.04 7.3194 Force max component initial, final = 160.456 0.632418 Final line search alpha, max atom move = 0.111558 0.0705511 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.968 | 28.968 | 28.968 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075753 | 0.0075753 | 0.0075753 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5936 | 4.5936 | 4.5936 | 0.0 | 13.68 Other | | 0.003467 | | | 0.01 Nlocal: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 876736 ave 876736 max 876736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876736 Ave neighs/atom = 504.742 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 560.6 | 560.6 | 560.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -177264.58 0 -177264.58 -10191.301 19997.989 47 0 -177278.16 0 -177278.16 -1596.0182 19893.538 Loop time of 2.85164 on 1 procs for 4 steps with 1737 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -177264.577241 -177278.164959 -177278.159936 Force two-norm initial, final = 4268.18 9.04127 Force max component initial, final = 3264.09 0.967985 Final line search alpha, max atom move = 1.5651e-05 1.515e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5376 | 2.5376 | 2.5376 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.31162 | 0.31162 | 0.31162 | 0.0 | 10.93 Other | | 0.001813 | | | 0.06 Nlocal: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 881778 ave 881778 max 881778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 881778 Ave neighs/atom = 507.644 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 12 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) = 560.9 | 560.9 | 560.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -177278.17 0 -177278.17 -1596.009 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1737 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: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14873 ave 14873 max 14873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 888870 ave 888870 max 888870 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 = 888870 Ave neighs/atom = 511.727 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) = 560.9 | 560.9 | 560.9 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 -7687.5087 -177278.16 41.886134 68.557945 6.9276187 -1596.0085 -1617.1556 -3.381047 -4848.6513 0.56548869 2.0630211 1479.871 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1737 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: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14873 ave 14873 max 14873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 888870 ave 888870 max 888870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06788e+06 ave 1.06788e+06 max 1.06788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1067876 Ave neighs/atom = 614.782 Neighbor list builds = 0 Dangerous builds = 0 1737 -7687.50869692286 eV 2.06302114536697 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:39