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 -37.6361 0) to (23.0456 37.6361 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1901 4.27651 4.63233 Created 532 atoms create_atoms CPU = 0.000476122 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1901 4.27651 4.63233 Created 532 atoms create_atoms CPU = 0.000283003 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXF48uOK/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 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 14 atoms, new total = 1050 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 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) = 433.1 | 433.1 | 433.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -106358.01 0 -106358.01 2651.4654 53 0 -107841.22 0 -107841.22 -5481.6548 Loop time of 17.1408 on 1 procs for 53 steps with 1050 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -106358.006579 -107841.122273 -107841.218029 Force two-norm initial, final = 1093.68 4.78999 Force max component initial, final = 226.49 0.475568 Final line search alpha, max atom move = 0.148043 0.0704046 Iterations, force evaluations = 53 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 82.13 Neigh | 0.17604 | 0.17604 | 0.17604 | 0.0 | 1.03 Comm | 0.0076919 | 0.0076919 | 0.0076919 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8757 | 2.8757 | 2.8757 | 0.0 | 16.78 Other | | 0.003152 | | | 0.02 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11327 ave 11327 max 11327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545996 ave 545996 max 545996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545996 Ave neighs/atom = 519.996 Neighbor list builds = 2 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 433.1 | 433.1 | 433.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -107841.22 0 -107841.22 -5481.6548 12053.493 56 0 -107843.46 0 -107843.46 563.53588 12009.99 Loop time of 1.11124 on 1 procs for 3 steps with 1050 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -107841.218029 -107843.454371 -107843.456091 Force two-norm initial, final = 1772.98 38.5124 Force max component initial, final = 1259.41 37.9579 Final line search alpha, max atom move = 0.00136948 0.0519827 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96533 | 0.96533 | 0.96533 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.14451 | 0.14451 | 0.14451 | 0.0 | 13.00 Other | | 0.00104 | | | 0.09 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544128 ave 544128 max 544128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544128 Ave neighs/atom = 518.217 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 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) = 433.3 | 433.3 | 433.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -107843.46 0 -107843.46 563.53588 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1050 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545075 ave 545075 max 545075 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 = 545075 Ave neighs/atom = 519.119 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) = 433.3 | 433.3 | 433.3 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 -4676.5348 -107843.46 23.002786 75.272179 6.9362978 563.53588 571.00273 219.1762 1515.7325 -21.900511 2.1652053 828.71057 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545075 ave 545075 max 545075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 642088 ave 642088 max 642088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 642088 Ave neighs/atom = 611.512 Neighbor list builds = 0 Dangerous builds = 0 1050 -4676.53483491719 eV 2.16520529114028 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:19