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 -34.3962 0) to (28.082 34.3962 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01172 3.97746 4.63233 Created 590 atoms create_atoms CPU = 0.000620127 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01172 3.97746 4.63233 Created 590 atoms create_atoms CPU = 0.000458002 secs 590 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCvbr5v/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 12 2 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 8 atoms, new total = 1172 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 12 2 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) = 444.5 | 444.5 | 444.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -119169.41 0 -119169.41 -338.12668 63 0 -120163.82 0 -120163.82 -6619.3161 Loop time of 38.3023 on 1 procs for 63 steps with 1172 atoms 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -119169.40585 -120163.706787 -120163.81824 Force two-norm initial, final = 979.132 5.06063 Force max component initial, final = 241.331 0.328317 Final line search alpha, max atom move = 0.155423 0.0510279 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.57 | 31.57 | 31.57 | 0.0 | 82.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032749 | 0.032749 | 0.032749 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6945 | 6.6945 | 6.6945 | 0.0 | 17.48 Other | | 0.004935 | | | 0.01 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11467 ave 11467 max 11467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 602559 ave 602559 max 602559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602559 Ave neighs/atom = 514.129 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -120163.82 0 -120163.82 -6619.3161 13423.304 67 0 -120167.49 0 -120167.49 500.29029 13365.804 Loop time of 1.76499 on 1 procs for 4 steps with 1172 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -120163.81824 -120167.489071 -120167.492674 Force two-norm initial, final = 2379.26 6.35715 Force max component initial, final = 1873.09 1.90902 Final line search alpha, max atom move = 2.33018e-05 4.44836e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.1971 | 0.1971 | 0.1971 | 0.0 | 11.17 Other | | 0.001431 | | | 0.08 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12004 ave 12004 max 12004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 605478 ave 605478 max 605478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605478 Ave neighs/atom = 516.619 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 = 5 12 2 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) = 446.3 | 446.3 | 446.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -120167.49 0 -120167.49 500.29029 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12026 ave 12026 max 12026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 607750 ave 607750 max 607750 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 = 607750 Ave neighs/atom = 518.558 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) = 446.3 | 446.3 | 446.3 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 -5210.9556 -120167.49 28.034314 68.792312 6.9305109 500.29029 506.91914 -5.5867891 1536.2418 -9.8976337 2.0723708 943.88334 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1172 atoms 186.4% 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12026 ave 12026 max 12026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 607750 ave 607750 max 607750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 720824 ave 720824 max 720824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720824 Ave neighs/atom = 615.038 Neighbor list builds = 0 Dangerous builds = 0 1172 -5210.95563779023 eV 2.0723708138488 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:42