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 -36.3305 0) to (25.6875 36.3305 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38568 4.87322 4.01172 Created 330 atoms create_atoms CPU = 0.000246048 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38568 4.87322 4.01172 Created 330 atoms create_atoms CPU = 0.000142097 secs 330 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXS14z3m/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 13 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 0 atoms, new total = 660 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 13 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) = 416.2 | 416.2 | 416.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66206.758 0 -66206.758 12043.073 41 0 -67487.227 0 -67487.227 7751.4346 Loop time of 11.6802 on 1 procs for 41 steps with 660 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -66206.7583992 -67487.2139332 -67487.2267688 Force two-norm initial, final = 1109.33 2.88466 Force max component initial, final = 208.186 0.298118 Final line search alpha, max atom move = 0.237027 0.0706619 Iterations, force evaluations = 41 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.229 | 10.229 | 10.229 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044432 | 0.0044432 | 0.0044432 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4449 | 1.4449 | 1.4449 | 0.0 | 12.37 Other | | 0.001472 | | | 0.01 Nlocal: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11205 ave 11205 max 11205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 368317 ave 368317 max 368317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368317 Ave neighs/atom = 558.056 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 417 | 417 | 417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -67487.229 0 -67487.229 7751.4232 7487.7964 42 0 -67487.294 0 -67487.294 7417.9472 7489.2813 Loop time of 0.73963 on 1 procs for 1 steps with 660 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -67487.2291404 -67487.2291404 -67487.2935973 Force two-norm initial, final = 1071.08 1006.91 Force max component initial, final = 923.958 872.627 Final line search alpha, max atom move = 1.35287e-07 0.000118055 Iterations, force evaluations = 1 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6716 | 0.6716 | 0.6716 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.067197 | 0.067197 | 0.067197 | 0.0 | 9.09 Other | | 0.0005553 | | | 0.08 Nlocal: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11261 ave 11261 max 11261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 369950 ave 369950 max 369950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369950 Ave neighs/atom = 560.53 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 = 5 13 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) = 417.1 | 417.1 | 417.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -67487.295 0 -67487.295 7417.9464 Loop time of 9.53674e-07 on 1 procs for 0 steps with 660 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: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11261 ave 11261 max 11261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 369909 ave 369909 max 369909 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 = 369909 Ave neighs/atom = 560.468 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) = 417.1 | 417.1 | 417.1 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 -2926.526 -67487.294 25.689413 72.660981 4.0122197 7417.9384 7516.2261 4660.8798 9791.5712 8096.2273 2.0307688 316.06839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 660 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: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11261 ave 11261 max 11261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 369909 ave 369909 max 369909 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408184 ave 408184 max 408184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408184 Ave neighs/atom = 618.461 Neighbor list builds = 0 Dangerous builds = 0 660 -2926.52602617984 eV 2.030768843969 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:13