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 -32.8402 0) to (23.2195 32.8402 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.50528 4.90109 4.01172 Created 269 atoms create_atoms CPU = 0.000234127 secs 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.50528 4.90109 4.01172 Created 269 atoms create_atoms CPU = 0.000113964 secs 269 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2jYJDl/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 11 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 0 atoms, new total = 538 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 = 4 11 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) = 367.1 | 367.1 | 367.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53899.642 0 -53899.642 10925.738 43 0 -54942.922 0 -54942.922 2577.0657 Loop time of 10.6759 on 1 procs for 43 steps with 538 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 = -53899.6416716 -54942.9080286 -54942.9223461 Force two-norm initial, final = 956.505 2.66935 Force max component initial, final = 196.03 0.233657 Final line search alpha, max atom move = 0.241389 0.0564022 Iterations, force evaluations = 43 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3933 | 9.3933 | 9.3933 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044322 | 0.0044322 | 0.0044322 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2767 | 1.2767 | 1.2767 | 0.0 | 11.96 Other | | 0.001395 | | | 0.01 Nlocal: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9934 ave 9934 max 9934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300892 ave 300892 max 300892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300892 Ave neighs/atom = 559.279 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 367.1 | 367.1 | 367.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -54942.924 0 -54942.924 2577.0681 6118.1283 44 0 -54942.925 0 -54942.925 2555.3679 6118.208 Loop time of 1.17779 on 1 procs for 1 steps with 538 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -54942.9238757 -54942.9238757 -54942.9251038 Force two-norm initial, final = 604.468 601.045 Force max component initial, final = 502.868 500.205 Final line search alpha, max atom move = 1.55359e-08 7.77113e-06 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.095624 | 0.095624 | 0.095624 | 0.0 | 8.12 Other | | 0.001051 | | | 0.09 Nlocal: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9906 ave 9906 max 9906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302335 ave 302335 max 302335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302335 Ave neighs/atom = 561.961 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 11 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) = 367.2 | 367.2 | 367.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -54942.922 0 -54942.922 2555.3865 Loop time of 9.53674e-07 on 1 procs for 0 steps with 538 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: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9899 ave 9899 max 9899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302333 ave 302333 max 302333 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 = 302333 Ave neighs/atom = 561.957 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) = 367.2 | 367.2 | 367.2 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 -2382.5508 -54942.927 23.219619 65.680331 4.0117496 2555.3695 2589.2282 3784.1209 -1696.682 5680.2456 2.0291836 325.88425 Loop time of 1.19209e-06 on 1 procs for 0 steps with 538 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 | | 1.192e-06 | | |100.00 Nlocal: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9899 ave 9899 max 9899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302333 ave 302333 max 302333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332380 ave 332380 max 332380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332380 Ave neighs/atom = 617.807 Neighbor list builds = 0 Dangerous builds = 0 538 -2382.55077777293 eV 2.02918356785141 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12