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 -34.5129 0) to (17.2551 34.5129 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.26447 3.26447 2.83671 Created 149 atoms create_atoms CPU = 0.000267982 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.26447 3.26447 2.83671 Created 149 atoms create_atoms CPU = 0.000102043 secs 149 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHi82bU/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 = 3 12 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 = 294 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 = 3 12 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) = 293.8 | 293.8 | 293.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29961.934 0 -29961.934 -1054.0247 28 0 -30191.767 0 -30191.767 -4233.3494 Loop time of 6.73814 on 1 procs for 28 steps with 294 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -29961.9344826 -30191.745947 -30191.7673892 Force two-norm initial, final = 365.425 2.21519 Force max component initial, final = 134.433 0.410687 Final line search alpha, max atom move = 0.135729 0.055742 Iterations, force evaluations = 28 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1519 | 6.1519 | 6.1519 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031676 | 0.0031676 | 0.0031676 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.58216 | 0.58216 | 0.58216 | 0.0 | 8.64 Other | | 0.0009079 | | | 0.01 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238 ave 8238 max 8238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168450 ave 168450 max 168450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168450 Ave neighs/atom = 572.959 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 293.8 | 293.8 | 293.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -30191.767 0 -30191.767 -4233.3494 3378.6537 31 0 -30192.399 0 -30192.399 1851.7572 3366.1854 Loop time of 0.664923 on 1 procs for 3 steps with 294 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30191.7673892 -30192.3861898 -30192.3994451 Force two-norm initial, final = 480.647 25.4941 Force max component initial, final = 393.919 25.2629 Final line search alpha, max atom move = 1.70977e-05 0.000431938 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62537 | 0.62537 | 0.62537 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.03862 | 0.03862 | 0.03862 | 0.0 | 5.81 Other | | 0.0006344 | | | 0.10 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8202 ave 8202 max 8202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169164 ave 169164 max 169164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169164 Ave neighs/atom = 575.388 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 = 3 12 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) = 294 | 294 | 294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -30192.399 0 -30192.399 1851.7572 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8211 ave 8211 max 8211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169743 ave 169743 max 169743 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 = 169743 Ave neighs/atom = 577.357 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) = 294 | 294 | 294 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 -1309.2663 -30192.399 17.233599 69.025884 2.829763 1851.7572 1876.2929 520.77023 5079.6303 28.478324 2.2513724 102.88676 Loop time of 2.14577e-06 on 1 procs for 0 steps with 294 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8211 ave 8211 max 8211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169743 ave 169743 max 169743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180154 ave 180154 max 180154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180154 Ave neighs/atom = 612.769 Neighbor list builds = 0 Dangerous builds = 0 294 -1309.26634654505 eV 2.25137237019331 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:08