LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -42.3129 0) to (21.1546 42.3129 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97756 4.97756 3.62799 Created 273 atoms create_atoms CPU = 0.000252962 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97756 4.97756 3.62799 Created 273 atoms create_atoms CPU = 9.70364e-05 secs 273 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXq03yMa/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 10 atoms, new total = 536 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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) = 468.4 | 468.4 | 468.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -52751.211 0 -52751.211 -3671.2363 26 0 -53105.101 0 -53105.101 -21972.931 Loop time of 20.8586 on 1 procs for 26 steps with 536 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -52751.2107659 -53105.1002396 -53105.1011859 Force two-norm initial, final = 242.244 18.8397 Force max component initial, final = 58.7629 2.06414 Final line search alpha, max atom move = 6.53061e-11 1.34801e-10 Iterations, force evaluations = 26 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006963 | 0.006963 | 0.006963 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8176 | 1.8176 | 1.8176 | 0.0 | 8.71 Other | | 0.001763 | | | 0.01 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11152 ave 11152 max 11152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292440 ave 292440 max 292440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292440 Ave neighs/atom = 545.597 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 468.5 | 468.5 | 468.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -53105.102 0 -53105.102 -21972.933 6494.9211 235 0 -54039.236 0 -54039.236 56043.135 5866.8098 Loop time of 53.2318 on 1 procs for 209 steps with 536 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53105.1017046 -54039.237453 -54039.2361466 Force two-norm initial, final = 2205.93 260.892 Force max component initial, final = 1870.95 192.139 Final line search alpha, max atom move = 3.97662e-11 7.64066e-09 Iterations, force evaluations = 209 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.89 | 49.89 | 49.89 | 0.0 | 93.72 Neigh | 0.14327 | 0.14327 | 0.14327 | 0.0 | 0.27 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.138 | 3.138 | 3.138 | 0.0 | 5.89 Other | | 0.04398 | | | 0.08 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12154 ave 12154 max 12154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328447 ave 328447 max 328447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328447 Ave neighs/atom = 612.774 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) = 472.2 | 472.2 | 472.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -54039.242 0 -54039.242 56043.143 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 atoms 0.0% 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11974 ave 11974 max 11974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328119 ave 328119 max 328119 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 = 328119 Ave neighs/atom = 612.162 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) = 472.2 | 472.2 | 472.2 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 -2343.3632 -54039.24 23.68781 84.625763 2.9266751 56043.143 56785.714 777.68972 167743.91 1835.5437 2.1307797 424.46255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 atoms 0.0% 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11974 ave 11974 max 11974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328119 ave 328119 max 328119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351842 ave 351842 max 351842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351842 Ave neighs/atom = 656.422 Neighbor list builds = 0 Dangerous builds = 0 536 -2343.36323430474 eV 2.13077965703688 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:15