LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -46.094 0) to (16.2957 46.094 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44428 4.88845 4.01172 Created 265 atoms create_atoms CPU = 0.000251055 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44428 4.88845 4.01172 Created 265 atoms create_atoms CPU = 0.000137091 secs 265 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMDQ0Ft/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 16 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 3 atoms, new total = 527 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 16 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) = 393.9 | 393.9 | 393.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53540.511 0 -53540.511 2978.6769 12 0 -53967.606 0 -53967.606 -3263.5934 Loop time of 3.29452 on 1 procs for 12 steps with 527 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53540.5114902 -53967.5925623 -53967.6056493 Force two-norm initial, final = 726.041 20.8161 Force max component initial, final = 254.777 5.17721 Final line search alpha, max atom move = 6.442e-05 0.000333516 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.931 | 2.931 | 2.931 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.36158 | 0.36158 | 0.36158 | 0.0 | 10.98 Other | | 0.000437 | | | 0.01 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295029 ave 295029 max 295029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295029 Ave neighs/atom = 559.827 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 393.9 | 393.9 | 393.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -53967.602 0 -53967.602 -3263.5579 6026.6633 13 0 -53967.603 0 -53967.603 -3263.5826 6026.6633 Loop time of 5.64243 on 1 procs for 1 steps with 527 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53967.6019453 -53967.6019453 -53967.6027858 Force two-norm initial, final = 187.545 187.544 Force max component initial, final = 181.892 181.89 Final line search alpha, max atom move = 2.62154e-12 4.76832e-10 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1573 | 5.1573 | 5.1573 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.47737 | 0.47737 | 0.47737 | 0.0 | 8.46 Other | | 0.00543 | | | 0.10 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296064 ave 296064 max 296064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296064 Ave neighs/atom = 561.791 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 16 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) = 394 | 394 | 394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53967.605 0 -53967.605 -3263.5783 Loop time of 9.53674e-07 on 1 procs for 0 steps with 527 atoms 0.0% 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296064 ave 296064 max 296064 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 = 296064 Ave neighs/atom = 561.791 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) = 394 | 394 | 394 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 -2340.2569 -53967.606 16.295676 92.18794 4.0117182 -3263.5675 -3306.8097 -469.06305 -11548.252 2096.8862 2.0715994 221.23346 Loop time of 9.53674e-07 on 1 procs for 0 steps with 527 atoms 0.0% 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296064 ave 296064 max 296064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322394 ave 322394 max 322394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322394 Ave neighs/atom = 611.753 Neighbor list builds = 0 Dangerous builds = 0 527 -2340.25686205081 eV 2.0715993622959 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:09