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 -46.4418 0) to (32.8373 46.4418 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90109 4.50528 4.01172 Created 538 atoms create_atoms CPU = 0.000355959 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90109 4.50528 4.01172 Created 538 atoms create_atoms CPU = 0.000227928 secs 538 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqtWehT/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 = 6 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 8 atoms, new total = 1068 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 = 6 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) = 559.8 | 559.8 | 559.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -108631.61 0 -108631.61 811.18166 23 0 -109547.6 0 -109547.6 -4155.2952 Loop time of 9.38816 on 1 procs for 23 steps with 1068 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 = -108631.61248 -109547.498825 -109547.60015 Force two-norm initial, final = 658.09 5.26932 Force max component initial, final = 152.088 0.545262 Final line search alpha, max atom move = 0.0808573 0.0440884 Iterations, force evaluations = 23 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2589 | 8.2589 | 8.2589 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034857 | 0.0034857 | 0.0034857 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1245 | 1.1245 | 1.1245 | 0.0 | 11.98 Other | | 0.001192 | | | 0.01 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15158 ave 15158 max 15158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584457 ave 584457 max 584457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584457 Ave neighs/atom = 547.244 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 559.9 | 559.9 | 559.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -109547.6 0 -109547.6 -4155.2948 12235.947 26 0 -109550.05 0 -109550.05 -472.08626 12208.965 Loop time of 12.4723 on 1 procs for 3 steps with 1068 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -109547.600364 -109550.049807 -109550.053266 Force two-norm initial, final = 1138.91 88.184 Force max component initial, final = 1015.02 86.3472 Final line search alpha, max atom move = 1.44685e-12 1.24932e-10 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041976 | 0.0041976 | 0.0041976 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0524 | 1.0524 | 1.0524 | 0.0 | 8.44 Other | | 0.0103 | | | 0.08 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15207 ave 15207 max 15207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 589053 ave 589053 max 589053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589053 Ave neighs/atom = 551.548 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 = 6 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) = 560 | 560 | 560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -109550.05 0 -109550.05 -472.08753 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15235 ave 15235 max 15235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590041 ave 590041 max 590041 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 = 590041 Ave neighs/atom = 552.473 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) = 560 | 560 | 560 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 -4750.5398 -109550.05 32.785345 92.883665 4.0092188 -472.06668 -478.32156 -96.872528 -1829.1863 491.09412 2.0818026 471.05681 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1068 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 | | 2.146e-06 | | |100.00 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15235 ave 15235 max 15235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590041 ave 590041 max 590041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656240 ave 656240 max 656240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656240 Ave neighs/atom = 614.457 Neighbor list builds = 0 Dangerous builds = 0 1068 -4750.53981415948 eV 2.0818026080661 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:23