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 -44.14 0) to (22.0682 44.14 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.17506 4.17506 3.62799 Created 298 atoms create_atoms CPU = 0.000265121 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.17506 4.17506 3.62799 Created 298 atoms create_atoms CPU = 0.000123978 secs 298 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSrdF35/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 = 4 15 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 8 atoms, new total = 588 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 = 4 15 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) = 473.9 | 473.9 | 473.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -58170.47 0 -58170.47 -2315.9376 191 0 -58906.172 0 -58906.172 -60885.23 Loop time of 72.1657 on 1 procs for 191 steps with 588 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58170.4699016 -58906.1236503 -58906.1724499 Force two-norm initial, final = 365.319 3.41397 Force max component initial, final = 80.9156 0.353307 Final line search alpha, max atom move = 0.11384 0.0402206 Iterations, force evaluations = 191 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.294 | 64.294 | 64.294 | 0.0 | 89.09 Neigh | 0.28175 | 0.28175 | 0.28175 | 0.0 | 0.39 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5472 | 7.5472 | 7.5472 | 0.0 | 10.46 Other | | 0.009428 | | | 0.01 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11019 ave 11019 max 11019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322363 ave 322363 max 322363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322363 Ave neighs/atom = 548.236 Neighbor list builds = 4 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 473.8 | 473.8 | 473.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -58906.172 0 -58906.172 -60885.23 7067.9773 391 0 -60011.052 0 -60011.052 -14313.418 6801.8983 Loop time of 38.7721 on 1 procs for 200 steps with 588 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58906.1724499 -60011.0064143 -60011.0518091 Force two-norm initial, final = 10356.5 119.469 Force max component initial, final = 10304.6 67.9332 Final line search alpha, max atom move = 1.1879e-05 0.000806981 Iterations, force evaluations = 200 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.479 | 35.479 | 35.479 | 0.0 | 91.51 Neigh | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.38 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0882 | 3.0882 | 3.0882 | 0.0 | 7.96 Other | | 0.04199 | | | 0.11 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11652 ave 11652 max 11652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335247 ave 335247 max 335247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335247 Ave neighs/atom = 570.148 Neighbor list builds = 2 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 = 4 15 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) = 476.5 | 476.5 | 476.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -60011.052 0 -60011.052 -14313.418 Loop time of 1.90735e-06 on 1 procs for 0 steps with 588 atoms 262.1% 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331318 ave 331318 max 331318 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 = 331318 Ave neighs/atom = 563.466 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) = 476.5 | 476.5 | 476.5 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 -2602.3255 -60011.052 19.33963 88.280028 3.9840016 -14313.418 -14503.071 608.09897 -44854.331 737.01844 2.1967527 2287.839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12036 ave 12036 max 12036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331318 ave 331318 max 331318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362480 ave 362480 max 362480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362480 Ave neighs/atom = 616.463 Neighbor list builds = 0 Dangerous builds = 0 588 -2602.32548583219 eV 2.19675270919028 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:52