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 -51.3779 0) to (18.1638 51.3779 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87322 4.38568 4.01172 Created 330 atoms create_atoms CPU = 0.000290871 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87322 4.38568 4.01172 Created 330 atoms create_atoms CPU = 0.000158072 secs 330 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgSKfBM/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 18 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 = 652 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 18 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) = 444 | 444 | 444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66407.64 0 -66407.64 -93.620395 17 0 -66840.154 0 -66840.154 -7015.2849 Loop time of 15.6465 on 1 procs for 17 steps with 652 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -66407.6398877 -66840.1558285 -66840.1540791 Force two-norm initial, final = 450.45 11.0338 Force max component initial, final = 131.762 2.34794 Final line search alpha, max atom move = 6.88888e-11 1.61747e-10 Iterations, force evaluations = 17 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006742 | 0.006742 | 0.006742 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5765 | 1.5765 | 1.5765 | 0.0 | 10.08 Other | | 0.001699 | | | 0.01 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12382 ave 12382 max 12382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361440 ave 361440 max 361440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361440 Ave neighs/atom = 554.356 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 444.8 | 444.8 | 444.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -66840.155 0 -66840.155 -7015.2958 7487.6252 20 0 -66842.593 0 -66842.593 -1646.2216 7463.5089 Loop time of 7.98193 on 1 procs for 3 steps with 652 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 = -66840.1553799 -66842.5915729 -66842.5932484 Force two-norm initial, final = 1002.32 46.3595 Force max component initial, final = 811.182 38.2525 Final line search alpha, max atom move = 2.65368e-11 1.0151e-09 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3901 | 7.3901 | 7.3901 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030153 | 0.0030153 | 0.0030153 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.58169 | 0.58169 | 0.58169 | 0.0 | 7.29 Other | | 0.007078 | | | 0.09 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12403 ave 12403 max 12403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363202 ave 363202 max 363202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363202 Ave neighs/atom = 557.058 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 18 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) = 444.9 | 444.9 | 444.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66842.593 0 -66842.593 -1646.2034 Loop time of 1.90735e-06 on 1 procs for 0 steps with 652 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 | | 1.907e-06 | | |100.00 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12403 ave 12403 max 12403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363725 ave 363725 max 363725 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 = 363725 Ave neighs/atom = 557.86 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) = 444.9 | 444.9 | 444.9 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 -2898.569 -66842.589 18.128885 102.75579 4.0065046 -1646.1976 -1668.0097 -220.29276 -5139.3922 355.65592 2.0835329 333.22827 Loop time of 1.90735e-06 on 1 procs for 0 steps with 652 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 | | 1.907e-06 | | |100.00 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12403 ave 12403 max 12403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363725 ave 363725 max 363725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398216 ave 398216 max 398216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398216 Ave neighs/atom = 610.761 Neighbor list builds = 0 Dangerous builds = 0 652 -2898.56895555135 eV 2.08353289382785 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:24