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 -32.0966 0) to (13.897 32.0966 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63233 4.01172 4.91333 Created 204 atoms create_atoms CPU = 0.00019002 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63233 4.01172 4.91333 Created 204 atoms create_atoms CPU = 6.19888e-05 secs 204 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoKjJZU/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 = 3 11 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 24 atoms, new total = 384 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 = 3 11 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) = 283.9 | 283.9 | 283.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -39421.614 0 -39421.614 -115.96148 4 0 -39445.704 0 -39445.704 -65.542602 Loop time of 7.16856 on 1 procs for 4 steps with 384 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -39421.6138319 -39445.7044205 -39445.7035365 Force two-norm initial, final = 68.2321 9.35412 Force max component initial, final = 11.6111 1.40786 Final line search alpha, max atom move = 1.38089e-10 1.9441e-10 Iterations, force evaluations = 4 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5201 | 6.5201 | 6.5201 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.64428 | 0.64428 | 0.64428 | 0.0 | 8.99 Other | | 0.0008748 | | | 0.01 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7898 ave 7898 max 7898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214635 ave 214635 max 214635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214635 Ave neighs/atom = 558.945 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 : 4 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 283.9 | 283.9 | 283.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4 0 -39445.705 0 -39445.705 -65.554545 4383.1455 8 0 -39446.188 0 -39446.188 697.69558 4381.0338 Loop time of 6.17744 on 1 procs for 4 steps with 384 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 = -39445.7052084 -39446.1890353 -39446.1876586 Force two-norm initial, final = 315.331 56.998 Force max component initial, final = 247.477 41.6592 Final line search alpha, max atom move = 1.39839e-11 5.8256e-10 Iterations, force evaluations = 4 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.651 | 5.651 | 5.651 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026338 | 0.0026338 | 0.0026338 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.51781 | 0.51781 | 0.51781 | 0.0 | 8.38 Other | | 0.005955 | | | 0.10 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214678 ave 214678 max 214678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214678 Ave neighs/atom = 559.057 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 = 3 11 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) = 284 | 284 | 284 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -39446.189 0 -39446.189 697.68505 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214648 ave 214648 max 214648 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 = 214648 Ave neighs/atom = 558.979 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) = 284 | 284 | 284 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 -1710.5486 -39446.188 13.914991 64.193165 4.9046146 697.70009 706.94462 600.96416 860.3881 659.48158 2.378571 141.49765 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214648 ave 214648 max 214648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234912 ave 234912 max 234912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234912 Ave neighs/atom = 611.75 Neighbor list builds = 0 Dangerous builds = 0 384 -1710.54859713485 eV 2.37857095207785 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:14