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 -46.094 0) to (9.40831 46.094 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.27651 4.1901 4.63233 Created 265 atoms create_atoms CPU = 0.000284195 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.27651 4.1901 4.63233 Created 265 atoms create_atoms CPU = 0.00014019 secs 265 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMAK3Xr/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 = 2 16 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 3 atoms, new total = 527 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 = 2 16 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) = 368.6 | 368.6 | 368.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53495.068 0 -53495.068 2536.4527 21 0 -53940.842 0 -53940.842 -2902.2124 Loop time of 16.0241 on 1 procs for 21 steps with 527 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -53495.0678411 -53940.8441909 -53940.8423149 Force two-norm initial, final = 581.469 6.07903 Force max component initial, final = 131.826 0.979354 Final line search alpha, max atom move = 3.03549e-10 2.97282e-10 Iterations, force evaluations = 21 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 14.479 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065343 | 0.0065343 | 0.0065343 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5367 | 1.5367 | 1.5367 | 0.0 | 9.59 Other | | 0.001573 | | | 0.01 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10204 ave 10204 max 10204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291097 ave 291097 max 291097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291097 Ave neighs/atom = 552.366 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 368.7 | 368.7 | 368.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -53940.844 0 -53940.844 -2902.2253 6026.6633 23 0 -53941.318 0 -53941.318 -1212.94 6020.4944 Loop time of 7.07251 on 1 procs for 2 steps with 527 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53940.8435473 -53941.314329 -53941.3175333 Force two-norm initial, final = 254.707 79.621 Force max component initial, final = 252.818 78.7993 Final line search alpha, max atom move = 5.02771e-11 3.9618e-09 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5543 | 6.5543 | 6.5543 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.50938 | 0.50938 | 0.50938 | 0.0 | 7.20 Other | | 0.006329 | | | 0.09 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10183 ave 10183 max 10183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292654 ave 292654 max 292654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292654 Ave neighs/atom = 555.321 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 = 2 16 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) = 368.8 | 368.8 | 368.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53941.317 0 -53941.317 -1212.9521 Loop time of 9.53674e-07 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10191 ave 10191 max 10191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292845 ave 292845 max 292845 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 = 292845 Ave neighs/atom = 555.683 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) = 368.8 | 368.8 | 368.8 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 -2339.117 -53941.319 9.3997145 92.18794 6.9477372 -1212.9699 -1229.0417 -111.30576 -4485.0594 909.24006 2.0832522 324.01734 Loop time of 1.90735e-06 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10191 ave 10191 max 10191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292845 ave 292845 max 292845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323238 ave 323238 max 323238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323238 Ave neighs/atom = 613.355 Neighbor list builds = 0 Dangerous builds = 0 527 -2339.11696703162 eV 2.08325223650918 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:24