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 -51.8217 0) to (36.6409 51.8217 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74759 4.57218 5.13075 Created 823 atoms create_atoms CPU = 0.000636101 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74759 4.57218 5.13075 Created 823 atoms create_atoms CPU = 0.000460863 secs 823 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzduQ8s/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 = 7 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 31 atoms, new total = 1615 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 = 7 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) = 782.4 | 782.4 | 782.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -159575.7 0 -159575.7 -1406.8388 685 0 -164552.65 0 -164552.65 -84086.564 Loop time of 393.529 on 1 procs for 685 steps with 1615 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 = -159575.704771 -164552.5294 -164552.64739 Force two-norm initial, final = 495.428 5.61513 Force max component initial, final = 73.1897 0.702314 Final line search alpha, max atom move = 0.0561014 0.0394008 Iterations, force evaluations = 685 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.45 | 332.45 | 332.45 | 0.0 | 84.48 Neigh | 3.1112 | 3.1112 | 3.1112 | 0.0 | 0.79 Comm | 0.16861 | 0.16861 | 0.16861 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 57.733 | 57.733 | 57.733 | 0.0 | 14.67 Other | | 0.06318 | | | 0.02 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17106 ave 17106 max 17106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 835607 ave 835607 max 835607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835607 Ave neighs/atom = 517.404 Neighbor list builds = 27 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 : 685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 782.3 | 782.3 | 782.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 685 0 -164552.65 0 -164552.65 -84086.564 19484.457 729 0 -165533.27 0 -165533.27 -503.50334 18422.125 Loop time of 14.5689 on 1 procs for 44 steps with 1615 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 = -164552.64739 -165533.204174 -165533.273111 Force two-norm initial, final = 43528.2 106.044 Force max component initial, final = 39530 46.3914 Final line search alpha, max atom move = 3.85749e-06 0.000178954 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049624 | 0.0049624 | 0.0049624 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7125 | 1.7125 | 1.7125 | 0.0 | 11.75 Other | | 0.01595 | | | 0.11 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17097 ave 17097 max 17097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 835811 ave 835811 max 835811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835811 Ave neighs/atom = 517.53 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 = 7 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) = 785.3 | 785.3 | 785.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -165533.27 0 -165533.27 -503.50334 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1615 atoms 1468.0% 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: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 886448 ave 886448 max 886448 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 = 886448 Ave neighs/atom = 548.884 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) = 785.3 | 785.3 | 785.3 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 -7178.2021 -165533.27 36.205818 103.64334 4.9093043 -503.50334 -510.17476 -160.72078 -1202.395 -167.40852 2.0754781 4627.7145 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1615 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: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 886448 ave 886448 max 886448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00703e+06 ave 1.00703e+06 max 1.00703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1007032 Ave neighs/atom = 623.549 Neighbor list builds = 0 Dangerous builds = 0 1615 -7178.2020541777 eV 2.07547808241461 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:06:50