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 -36.7708 0) to (21.228 36.7708 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54886 4.37714 4.91333 Created 340 atoms create_atoms CPU = 0.000530958 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54886 4.37714 4.91333 Created 339 atoms create_atoms CPU = 0.000380039 secs 339 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlY22S1/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 13 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 7 atoms, new total = 672 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 13 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) = 384.6 | 384.6 | 384.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -68397.225 0 -68397.225 1839.4481 20 0 -69038.319 0 -69038.319 -1975.3284 Loop time of 8.14034 on 1 procs for 20 steps with 672 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -68397.2248038 -69038.2534436 -69038.3194124 Force two-norm initial, final = 617.885 3.93338 Force max component initial, final = 120.295 0.500443 Final line search alpha, max atom move = 0.051312 0.0256787 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2564 | 7.2564 | 7.2564 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030808 | 0.0030808 | 0.0030808 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.87983 | 0.87983 | 0.87983 | 0.0 | 10.81 Other | | 0.001019 | | | 0.01 Nlocal: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10297 ave 10297 max 10297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367714 ave 367714 max 367714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367714 Ave neighs/atom = 547.193 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 384.7 | 384.7 | 384.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -69038.319 0 -69038.319 -1975.3284 7670.4184 23 0 -69038.853 0 -69038.853 -2805.0797 7674.13 Loop time of 1.25014 on 1 procs for 3 steps with 672 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -69038.3194124 -69038.8527264 -69038.8528722 Force two-norm initial, final = 530.146 4.39894 Force max component initial, final = 478.125 1.36447 Final line search alpha, max atom move = 0.000138793 0.00018938 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.095556 | 0.095556 | 0.095556 | 0.0 | 7.64 Other | | 0.000891 | | | 0.07 Nlocal: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10339 ave 10339 max 10339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370674 ave 370674 max 370674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370674 Ave neighs/atom = 551.598 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 13 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) = 384.8 | 384.8 | 384.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -69038.853 0 -69038.853 -2805.0797 Loop time of 9.53674e-07 on 1 procs for 0 steps with 672 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10331 ave 10331 max 10331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370644 ave 370644 max 370644 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 = 370644 Ave neighs/atom = 551.554 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) = 384.8 | 384.8 | 384.8 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 -2993.808 -69038.853 21.202966 73.541683 4.9215167 -2805.0797 -2842.247 9.089793 -8548.2045 12.373674 2.1919073 364.23933 Loop time of 1.90735e-06 on 1 procs for 0 steps with 672 atoms 104.9% 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10331 ave 10331 max 10331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370644 ave 370644 max 370644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413914 ave 413914 max 413914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413914 Ave neighs/atom = 615.943 Neighbor list builds = 0 Dangerous builds = 0 672 -2993.8079891267 eV 2.191907283633 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10