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 -44.6754 0) to (27.3563 44.6754 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4123 4.32316 4.63233 Created 749 atoms create_atoms CPU = 0.000545979 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4123 4.32316 4.63233 Created 749 atoms create_atoms CPU = 0.000463009 secs 749 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX6T1XN3/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 15 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 10 atoms, new total = 1488 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 = 5 15 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) = 543.2 | 543.2 | 543.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -151056.61 0 -151056.61 5240.5531 48 0 -153049.97 0 -153049.97 1358.6701 Loop time of 23.7502 on 1 procs for 48 steps with 1488 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 = -151056.60818 -153049.843161 -153049.971348 Force two-norm initial, final = 1313.57 5.17435 Force max component initial, final = 145.742 0.327355 Final line search alpha, max atom move = 0.146304 0.0478933 Iterations, force evaluations = 48 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.371 | 19.371 | 19.371 | 0.0 | 81.56 Neigh | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.46 Comm | 0.0095658 | 0.0095658 | 0.0095658 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2565 | 4.2565 | 4.2565 | 0.0 | 17.92 Other | | 0.004033 | | | 0.02 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13901 ave 13901 max 13901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767848 ave 767848 max 767848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767848 Ave neighs/atom = 516.027 Neighbor list builds = 1 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 544.2 | 544.2 | 544.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -153049.97 0 -153049.97 1358.6701 16984.266 50 0 -153050.95 0 -153050.95 4135.4508 16956.146 Loop time of 1.02049 on 1 procs for 2 steps with 1488 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 = -153049.971348 -153050.801942 -153050.952906 Force two-norm initial, final = 1250.85 130.796 Force max component initial, final = 1223.48 122.496 Final line search alpha, max atom move = 2.43202e-06 0.000297914 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88201 | 0.88201 | 0.88201 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.1374 | 0.1374 | 0.1374 | 0.0 | 13.46 Other | | 0.0007744 | | | 0.08 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14194 ave 14194 max 14194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774646 ave 774646 max 774646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774646 Ave neighs/atom = 520.595 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 = 5 15 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) = 544.4 | 544.4 | 544.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -153050.95 0 -153050.95 4135.4508 Loop time of 1.38283e-05 on 1 procs for 0 steps with 1488 atoms 108.5% 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 | | 1.383e-05 | | |100.00 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14237 ave 14237 max 14237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775513 ave 775513 max 775513 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 = 775513 Ave neighs/atom = 521.178 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) = 544.4 | 544.4 | 544.4 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 -6636.9174 -153050.95 27.356563 89.350881 6.9369213 4135.4508 4190.2456 501.92814 11882.528 186.28077 2.1222332 840.63007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1488 atoms 314.6% 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: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14237 ave 14237 max 14237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775513 ave 775513 max 775513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921544 ave 921544 max 921544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921544 Ave neighs/atom = 619.317 Neighbor list builds = 0 Dangerous builds = 0 1488 -6636.91742391164 eV 2.12223321822468 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:26