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 -51.3111 0) to (25.6538 51.3111 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1046 4.1046 3.62799 Created 402 atoms create_atoms CPU = 0.000421047 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1046 4.1046 3.62799 Created 402 atoms create_atoms CPU = 0.000225067 secs 402 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX6fSTpL/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 = 5 18 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 = 794 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 = 5 18 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) = 615.4 | 615.4 | 615.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -78556.668 0 -78556.668 -1285.4523 201 0 -79602.731 0 -79602.731 -59831.979 Loop time of 97.3473 on 1 procs for 201 steps with 794 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 = -78556.6676036 -79602.6582861 -79602.7307465 Force two-norm initial, final = 403.878 4.05323 Force max component initial, final = 98.2806 0.439094 Final line search alpha, max atom move = 0.132244 0.0580675 Iterations, force evaluations = 201 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.258 | 86.258 | 86.258 | 0.0 | 88.61 Neigh | 0.38355 | 0.38355 | 0.38355 | 0.0 | 0.39 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 10.65 | 10.65 | 10.65 | 0.0 | 10.94 Other | | 0.0124 | | | 0.01 Nlocal: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431888 ave 431888 max 431888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431888 Ave neighs/atom = 543.94 Neighbor list builds = 4 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 616.1 | 616.1 | 616.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -79602.731 0 -79602.731 -59831.979 9551.2109 402 0 -81321.409 0 -81321.409 -9201.0461 9146.9576 Loop time of 48.9387 on 1 procs for 201 steps with 794 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 = -79602.7307465 -81321.3869001 -81321.4091805 Force two-norm initial, final = 14453.9 101.815 Force max component initial, final = 14417.2 62.711 Final line search alpha, max atom move = 1.36007e-05 0.000852915 Iterations, force evaluations = 201 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.298 | 44.298 | 44.298 | 0.0 | 90.52 Neigh | 0.2817 | 0.2817 | 0.2817 | 0.0 | 0.58 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2864 | 4.2864 | 4.2864 | 0.0 | 8.76 Other | | 0.05403 | | | 0.11 Nlocal: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13444 ave 13444 max 13444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 447096 ave 447096 max 447096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447096 Ave neighs/atom = 563.093 Neighbor list builds = 3 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 18 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) = 615 | 615 | 615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -81321.409 0 -81321.409 -9201.0461 Loop time of 1.19209e-06 on 1 procs for 0 steps with 794 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13465 ave 13465 max 13465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 446511 ave 446511 max 446511 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 = 446511 Ave neighs/atom = 562.356 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) = 615 | 615 | 615 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 -3526.43 -81321.409 22.310677 102.62227 3.9950508 -9201.0461 -9322.96 -414.25692 -27152.921 -401.70192 2.226449 3223.9236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 794 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: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13465 ave 13465 max 13465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 446511 ave 446511 max 446511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491284 ave 491284 max 491284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491284 Ave neighs/atom = 618.746 Neighbor list builds = 0 Dangerous builds = 0 794 -3526.43003704715 eV 2.22644897779344 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:27