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 -58.9515 0) to (20.8412 58.9515 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68397 4.46575 5.13075 Created 530 atoms create_atoms CPU = 0.000611067 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68397 4.46575 5.13075 Created 530 atoms create_atoms CPU = 0.000472069 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvdIA8x/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 20 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 16 atoms, new total = 1044 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 20 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) = 631.3 | 631.3 | 631.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -103450.15 0 -103450.15 -2931.9867 408 0 -106376.12 0 -106376.12 -85650.901 Loop time of 169.835 on 1 procs for 408 steps with 1044 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -103450.154978 -106376.018945 -106376.119235 Force two-norm initial, final = 235.126 4.7101 Force max component initial, final = 45.6853 0.516378 Final line search alpha, max atom move = 0.0458354 0.0236684 Iterations, force evaluations = 408 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.41 | 146.41 | 146.41 | 0.0 | 86.21 Neigh | 1.5768 | 1.5768 | 1.5768 | 0.0 | 0.93 Comm | 0.083646 | 0.083646 | 0.083646 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 21.734 | 21.734 | 21.734 | 0.0 | 12.80 Other | | 0.02695 | | | 0.02 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14022 ave 14022 max 14022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 547841 ave 547841 max 547841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547841 Ave neighs/atom = 524.752 Neighbor list builds = 16 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 : 408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 632 | 632 | 632 Mbytes Step Temp E_pair E_mol TotEng Press Volume 408 0 -106376.12 0 -106376.12 -85650.901 12607.483 460 0 -107098.11 0 -107098.11 -11058.661 11975.962 Loop time of 13.0186 on 1 procs for 52 steps with 1044 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -106376.119235 -107098.08227 -107098.110822 Force two-norm initial, final = 28739.7 186.824 Force max component initial, final = 27978 129.98 Final line search alpha, max atom move = 4.46777e-05 0.00580721 Iterations, force evaluations = 52 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.71 | 11.71 | 11.71 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048513 | 0.0048513 | 0.0048513 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2885 | 1.2885 | 1.2885 | 0.0 | 9.90 Other | | 0.01476 | | | 0.11 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14017 ave 14017 max 14017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 547942 ave 547942 max 547942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547942 Ave neighs/atom = 524.849 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 20 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) = 633.6 | 633.6 | 633.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -107098.11 0 -107098.11 -11058.661 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1044 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 579914 ave 579914 max 579914 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 = 579914 Ave neighs/atom = 555.473 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) = 633.6 | 633.6 | 633.6 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 -4644.2136 -107098.11 20.854351 117.90293 4.8706745 -11058.661 -11205.188 -754.53769 -32230.528 -630.49826 2.3796633 3638.982 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1044 atoms 157.3% 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 579914 ave 579914 max 579914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647972 ave 647972 max 647972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647972 Ave neighs/atom = 620.663 Neighbor list builds = 0 Dangerous builds = 0 1044 -4644.21360525527 eV 2.37966334222738 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:04