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 -34.3962 0) to (28.082 34.3962 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01172 3.97746 4.63233 Created 590 atoms create_atoms CPU = 0.00033021 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01172 3.97746 4.63233 Created 590 atoms create_atoms CPU = 0.00020504 secs 590 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXk1sFv3/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 12 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 20 atoms, new total = 1160 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 12 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) = 432.2 | 432.2 | 432.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -117365.12 0 -117365.12 -4133.7178 40 0 -118299.99 0 -118299.99 -20891.551 Loop time of 37.4489 on 1 procs for 40 steps with 1160 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -117365.11945 -118299.911905 -118299.991167 Force two-norm initial, final = 773.252 5.70858 Force max component initial, final = 202.192 0.40559 Final line search alpha, max atom move = 0.124764 0.0506032 Iterations, force evaluations = 40 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.716 | 32.716 | 32.716 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098233 | 0.0098233 | 0.0098233 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7197 | 4.7197 | 4.7197 | 0.0 | 12.60 Other | | 0.003507 | | | 0.01 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11403 ave 11403 max 11403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590013 ave 590013 max 590013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590013 Ave neighs/atom = 508.632 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 433 | 433 | 433 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -118299.99 0 -118299.99 -20891.556 13423.304 46 0 -118321.35 0 -118321.35 -6614.3738 13305.398 Loop time of 2.77603 on 1 procs for 6 steps with 1160 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118299.994554 -118321.346118 -118321.354476 Force two-norm initial, final = 4742.31 9.58103 Force max component initial, final = 3383.58 2.59699 Final line search alpha, max atom move = 6.00131e-05 0.000155853 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5307 | 2.5307 | 2.5307 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.24301 | 0.24301 | 0.24301 | 0.0 | 8.75 Other | | 0.00166 | | | 0.06 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11876 ave 11876 max 11876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 596093 ave 596093 max 596093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596093 Ave neighs/atom = 513.873 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 12 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) = 434.1 | 434.1 | 434.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -118321.35 0 -118321.35 -6614.3831 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11905 ave 11905 max 11905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 608429 ave 608429 max 608429 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 = 608429 Ave neighs/atom = 524.508 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) = 434.1 | 434.1 | 434.1 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 -5130.8991 -118321.35 27.95647 68.792312 6.9183995 -6614.3599 -6702.0001 13.528119 -20106.409 -13.119797 2.0670463 914.5433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11905 ave 11905 max 11905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 608429 ave 608429 max 608429 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 720708 ave 720708 max 720708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720708 Ave neighs/atom = 621.3 Neighbor list builds = 0 Dangerous builds = 0 1160 -5130.89914618611 eV 2.06704633076259 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:42