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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -30.6866 0) to (10.2279 30.6866 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93381 3.93381 2.83671 Created 79 atoms create_atoms CPU = 0.000197887 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93381 3.93381 2.83671 Created 79 atoms create_atoms CPU = 7.00951e-05 secs 79 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrqgWrW/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 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 2 atoms, new total = 156 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 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) = 243.3 | 243.3 | 243.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15801.618 0 -15801.618 1635.7606 30 0 -16006.797 0 -16006.797 -2620.3193 Loop time of 5.13726 on 1 procs for 30 steps with 156 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15801.6179683 -16006.7851478 -16006.7974932 Force two-norm initial, final = 412.881 1.65531 Force max component initial, final = 145.958 0.306925 Final line search alpha, max atom move = 0.166426 0.0510802 Iterations, force evaluations = 30 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7885 | 4.7885 | 4.7885 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031185 | 0.0031185 | 0.0031185 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.34487 | 0.34487 | 0.34487 | 0.0 | 6.71 Other | | 0.0007269 | | | 0.01 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91786 ave 91786 max 91786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91786 Ave neighs/atom = 588.372 Neighbor list builds = 0 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 243.3 | 243.3 | 243.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -16006.797 0 -16006.797 -2620.3193 1780.6601 36 0 -16007.707 0 -16007.707 3371.3441 1774.3696 Loop time of 0.719979 on 1 procs for 6 steps with 156 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 = -16006.7974932 -16007.6991703 -16007.7073055 Force two-norm initial, final = 339.171 5.85587 Force max component initial, final = 338.949 4.12922 Final line search alpha, max atom move = 4.5703e-05 0.000188718 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68722 | 0.68722 | 0.68722 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.031535 | 0.031535 | 0.031535 | 0.0 | 4.38 Other | | 0.0008321 | | | 0.12 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6744 ave 6744 max 6744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92186 ave 92186 max 92186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92186 Ave neighs/atom = 590.936 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 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) = 243.5 | 243.5 | 243.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16007.707 0 -16007.707 3371.3441 Loop time of 1.90735e-06 on 1 procs for 0 steps with 156 atoms 157.3% 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93358 ave 93358 max 93358 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 = 93358 Ave neighs/atom = 598.449 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) = 243.5 | 243.5 | 243.5 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 -694.15988 -16007.707 10.24671 61.373162 2.8215071 3371.3441 3416.0144 -137.63809 10546.498 -160.81643 2.1394947 83.519715 Loop time of 1.19209e-06 on 1 procs for 0 steps with 156 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93358 ave 93358 max 93358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97254 ave 97254 max 97254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97254 Ave neighs/atom = 623.423 Neighbor list builds = 0 Dangerous builds = 0 156 -694.159882806701 eV 2.13949468458452 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:06