LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -41.0496 0) to (6.28386 41.0496 8.88672) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28386 5.13075 5.92448 Created 198 atoms create_atoms CPU = 0.000392199 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28386 5.13075 5.92448 Created 198 atoms create_atoms CPU = 0.000209808 secs 198 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdAPtHv/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 14 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 14 atoms, new total = 382 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 14 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) = 349.7 | 349.7 | 349.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -37805.536 0 -37805.536 -3061.2301 261 0 -38728.788 0 -38728.788 -77676.56 Loop time of 88.9192 on 1 procs for 261 steps with 382 atoms 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -37805.5362614 -38728.7540198 -38728.7881893 Force two-norm initial, final = 398.777 3.00273 Force max component initial, final = 65.8481 0.453542 Final line search alpha, max atom move = 0.103979 0.0471588 Iterations, force evaluations = 261 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.341 | 79.341 | 79.341 | 0.0 | 89.23 Neigh | 0.75454 | 0.75454 | 0.75454 | 0.0 | 0.85 Comm | 0.068874 | 0.068874 | 0.068874 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7444 | 8.7444 | 8.7444 | 0.0 | 9.83 Other | | 0.01054 | | | 0.01 Nlocal: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210377 ave 210377 max 210377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210377 Ave neighs/atom = 550.725 Neighbor list builds = 11 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 349.7 | 349.7 | 349.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -38728.788 0 -38728.788 -77676.56 4584.6623 305 0 -38895.522 0 -38895.522 -13420.325 4383.2909 Loop time of 8.48665 on 1 procs for 44 steps with 382 atoms 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -38728.7881893 -38895.4880319 -38895.5223236 Force two-norm initial, final = 8130.69 43.7619 Force max component initial, final = 7599.38 25.1021 Final line search alpha, max atom move = 1.59485e-05 0.000400342 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.844 | 7.844 | 7.844 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.63351 | 0.63351 | 0.63351 | 0.0 | 7.46 Other | | 0.006869 | | | 0.08 Nlocal: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210259 ave 210259 max 210259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210259 Ave neighs/atom = 550.416 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 14 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) = 350.8 | 350.8 | 350.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -38895.522 0 -38895.522 -13420.325 Loop time of 9.53674e-07 on 1 procs for 0 steps with 382 atoms 314.6% 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: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220057 ave 220057 max 220057 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 = 220057 Ave neighs/atom = 576.065 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) = 350.8 | 350.8 | 350.8 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 -1686.6695 -38895.522 6.2742833 82.099266 8.5093598 -13420.325 -13598.144 215.96209 -41391.378 380.98385 2.2043272 897.60414 Loop time of 9.53674e-07 on 1 procs for 0 steps with 382 atoms 419.4% 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: 382 ave 382 max 382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220057 ave 220057 max 220057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238358 ave 238358 max 238358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238358 Ave neighs/atom = 623.974 Neighbor list builds = 0 Dangerous builds = 0 382 -1686.66947130735 eV 2.20432719294414 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:38