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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -55.2635 0) to (27.6299 55.2635 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76378 4.76378 3.62799 Created 466 atoms create_atoms CPU = 0.000288963 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76378 4.76378 3.62799 Created 466 atoms create_atoms CPU = 0.000144005 secs 466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVMlgKJ/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 19 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 13 atoms, new total = 919 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 = 5 19 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) = 681.2 | 681.2 | 681.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -90708.739 0 -90708.739 -1882.7911 164 0 -91535.281 0 -91535.281 -57895.427 Loop time of 99.1044 on 1 procs for 164 steps with 919 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -90708.7389841 -91535.2114723 -91535.2813017 Force two-norm initial, final = 325.253 8.65873 Force max component initial, final = 91.6421 0.845086 Final line search alpha, max atom move = 0.0444001 0.0375219 Iterations, force evaluations = 164 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.826 | 88.826 | 88.826 | 0.0 | 89.63 Neigh | 0.37506 | 0.37506 | 0.37506 | 0.0 | 0.38 Comm | 0.032762 | 0.032762 | 0.032762 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8613 | 9.8613 | 9.8613 | 0.0 | 9.95 Other | | 0.009111 | | | 0.01 Nlocal: 919 ave 919 max 919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15833 ave 15833 max 15833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499001 ave 499001 max 499001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499001 Ave neighs/atom = 542.983 Neighbor list builds = 4 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 681.9 | 681.9 | 681.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164 0 -91535.28 0 -91535.28 -57895.411 11079.349 251 0 -92191.718 0 -92191.718 -36622.52 10919.142 Loop time of 32.7892 on 1 procs for 87 steps with 919 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -91535.2797176 -92191.7170455 -92191.718393 Force two-norm initial, final = 14145.3 378.018 Force max component initial, final = 14096.8 322.905 Final line search alpha, max atom move = 2.54271e-10 8.21055e-08 Iterations, force evaluations = 87 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.223 | 30.223 | 30.223 | 0.0 | 92.17 Neigh | 0.18554 | 0.18554 | 0.18554 | 0.0 | 0.57 Comm | 0.010067 | 0.010067 | 0.010067 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3424 | 2.3424 | 2.3424 | 0.0 | 7.14 Other | | 0.02779 | | | 0.08 Nlocal: 919 ave 919 max 919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507812 ave 507812 max 507812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507812 Ave neighs/atom = 552.57 Neighbor list builds = 2 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 19 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) = 677.8 | 677.8 | 677.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -92191.722 0 -92191.722 -36622.52 Loop time of 9.53674e-07 on 1 procs for 0 steps with 919 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: 919 ave 919 max 919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508335 ave 508335 max 508335 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 = 508335 Ave neighs/atom = 553.139 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) = 677.8 | 677.8 | 677.8 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 -3997.8111 -92191.715 25.619663 110.52701 3.8560858 -36622.529 -37107.778 778.96578 -114286.08 2183.7794 2.1340303 731.46243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 919 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: 919 ave 919 max 919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508335 ave 508335 max 508335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558678 ave 558678 max 558678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558678 Ave neighs/atom = 607.919 Neighbor list builds = 0 Dangerous builds = 0 919 -3997.8111199149 eV 2.13403029802658 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:14