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 -30.2906 0) to (21.4167 30.2906 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88451 4.78229 4.01172 Created 230 atoms create_atoms CPU = 0.000531912 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88451 4.78229 4.01172 Created 230 atoms create_atoms CPU = 0.000464916 secs 230 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtAgE9L/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 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 4 atoms, new total = 456 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 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) = 331.6 | 331.6 | 331.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46210.513 0 -46210.513 4591.0913 17 0 -46855.65 0 -46855.65 -2302.8243 Loop time of 3.97641 on 1 procs for 17 steps with 456 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 = -46210.5134128 -46855.6214124 -46855.6495575 Force two-norm initial, final = 702.169 2.299 Force max component initial, final = 164.261 0.347647 Final line search alpha, max atom move = 0.134567 0.0467819 Iterations, force evaluations = 17 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4923 | 3.4923 | 3.4923 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020702 | 0.0020702 | 0.0020702 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.48136 | 0.48136 | 0.48136 | 0.0 | 12.11 Other | | 0.0006952 | | | 0.02 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9022 ave 9022 max 9022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254769 ave 254769 max 254769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254769 Ave neighs/atom = 558.704 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 331.7 | 331.7 | 331.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -46855.65 0 -46855.65 -2302.8243 5205.0127 19 0 -46855.743 0 -46855.743 -2544.4296 5205.8573 Loop time of 0.625244 on 1 procs for 2 steps with 456 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 = -46855.6495575 -46855.7415109 -46855.7433375 Force two-norm initial, final = 178.255 2.43228 Force max component initial, final = 149.87 0.396531 Final line search alpha, max atom move = 3.23153e-05 1.2814e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5707 | 0.5707 | 0.5707 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.053688 | 0.053688 | 0.053688 | 0.0 | 8.59 Other | | 0.0005953 | | | 0.10 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256775 ave 256775 max 256775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256775 Ave neighs/atom = 563.103 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 = 4 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) = 331.8 | 331.8 | 331.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46855.743 0 -46855.743 -2544.4296 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 atoms 209.7% 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256793 ave 256793 max 256793 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 = 256793 Ave neighs/atom = 563.143 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) = 331.8 | 331.8 | 331.8 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 -2031.8573 -46855.743 21.434392 60.58129 4.0090601 -2544.4296 -2578.1433 0.13518806 -7736.5893 2.0242206 2.1303887 372.89946 Loop time of 1.90735e-06 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256793 ave 256793 max 256793 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281500 ave 281500 max 281500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281500 Ave neighs/atom = 617.325 Neighbor list builds = 0 Dangerous builds = 0 456 -2031.8573224268 eV 2.13038870819089 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:05