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 -32.5942 0) to (23.0456 32.5942 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88845 4.44428 4.01172 Created 266 atoms create_atoms CPU = 0.000544071 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88845 4.44428 4.01172 Created 266 atoms create_atoms CPU = 0.000494003 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgOMyUS/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 8 atoms, new total = 524 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 -53284.19 0 -53284.19 -2399.0538 37 0 -53841.048 0 -53841.048 -10398.018 Loop time of 9.59407 on 1 procs for 37 steps with 524 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 = -53284.1896686 -53841.0128966 -53841.0476773 Force two-norm initial, final = 642.277 2.79075 Force max component initial, final = 200.767 0.364558 Final line search alpha, max atom move = 0.152889 0.0557368 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3324 | 8.3324 | 8.3324 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046778 | 0.0046778 | 0.0046778 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2554 | 1.2554 | 1.2554 | 0.0 | 13.09 Other | | 0.001591 | | | 0.02 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8999 ave 8999 max 8999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289704 ave 289704 max 289704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289704 Ave neighs/atom = 552.87 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 : 37 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 37 0 -53841.048 0 -53841.048 -10398.018 6026.8169 41 0 -53843.9 0 -53843.9 -1070.9701 5992.7586 Loop time of 0.975061 on 1 procs for 4 steps with 524 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 = -53841.0476773 -53843.869061 -53843.8996659 Force two-norm initial, final = 1404 30.9405 Force max component initial, final = 1116.84 29.9551 Final line search alpha, max atom move = 7.45697e-06 0.000223374 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88809 | 0.88809 | 0.88809 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.085072 | 0.085072 | 0.085072 | 0.0 | 8.72 Other | | 0.001577 | | | 0.16 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291971 ave 291971 max 291971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291971 Ave neighs/atom = 557.197 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) = 331.9 | 331.9 | 331.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53843.9 0 -53843.9 -1070.9701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8999 ave 8999 max 8999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294762 ave 294762 max 294762 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 = 294762 Ave neighs/atom = 562.523 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) = 331.9 | 331.9 | 331.9 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 -2334.8925 -53843.9 22.96653 65.188379 4.0027754 -1070.9701 -1085.1604 -71.271588 -3530.7195 346.50983 2.1060557 377.27903 Loop time of 1.90735e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8999 ave 8999 max 8999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294762 ave 294762 max 294762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323812 ave 323812 max 323812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323812 Ave neighs/atom = 617.962 Neighbor list builds = 0 Dangerous builds = 0 524 -2334.892459526 eV 2.10605573678585 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:11