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 -68.4564 0) to (34.2264 68.4564 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99936 4.99936 3.62799 Created 714 atoms create_atoms CPU = 0.000734091 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99936 4.99936 3.62799 Created 714 atoms create_atoms CPU = 0.000558138 secs 714 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJqYj9i/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 = 6 23 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 12 atoms, new total = 1416 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 = 6 23 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) = 932.7 | 932.7 | 932.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -140694.48 0 -140694.48 -1318.3348 168 0 -141911.53 0 -141911.53 -55622.358 Loop time of 208.798 on 1 procs for 168 steps with 1416 atoms 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -140694.475473 -141911.40113 -141911.532537 Force two-norm initial, final = 384.775 5.64707 Force max component initial, final = 83.0871 0.48526 Final line search alpha, max atom move = 0.082993 0.0402731 Iterations, force evaluations = 168 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.52 | 183.52 | 183.52 | 0.0 | 87.89 Neigh | 0.96913 | 0.96913 | 0.96913 | 0.0 | 0.46 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 24.12 | 24.12 | 24.12 | 0.0 | 11.55 Other | | 0.07956 | | | 0.04 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766998 ave 766998 max 766998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766998 Ave neighs/atom = 541.665 Neighbor list builds = 3 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 932.7 | 932.7 | 932.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -141911.53 0 -141911.53 -55622.358 17000.854 286 0 -143111.24 0 -143111.24 -42365.453 16780.888 Loop time of 83.8875 on 1 procs for 118 steps with 1416 atoms 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -141911.532537 -143111.115892 -143111.236375 Force two-norm initial, final = 22765.6 208.37 Force max component initial, final = 22646 121.458 Final line search alpha, max atom move = 4.73853e-06 0.000575532 Iterations, force evaluations = 118 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.756 | 76.756 | 76.756 | 0.0 | 91.50 Neigh | 0.51148 | 0.51148 | 0.51148 | 0.0 | 0.61 Comm | 0.047657 | 0.047657 | 0.047657 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4629 | 6.4629 | 6.4629 | 0.0 | 7.70 Other | | 0.109 | | | 0.13 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18912 ave 18912 max 18912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779191 ave 779191 max 779191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779191 Ave neighs/atom = 550.276 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 = 6 23 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) = 928.6 | 928.6 | 928.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -143111.24 0 -143111.24 -42365.453 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1416 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19010 ave 19010 max 19010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780165 ave 780165 max 780165 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 = 780165 Ave neighs/atom = 550.964 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) = 928.6 | 928.6 | 928.6 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 -6205.8905 -143111.24 31.684764 136.91276 3.8683036 -42365.453 -42926.796 465.52269 -128932.96 -312.94672 2.2357282 919.21017 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1416 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19010 ave 19010 max 19010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780165 ave 780165 max 780165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 863132 ave 863132 max 863132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 863132 Ave neighs/atom = 609.556 Neighbor list builds = 0 Dangerous builds = 0 1416 -6205.89052352192 eV 2.23572823987654 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:04:59