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 -42.8363 0) to (30.2878 42.8363 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78229 4.13305 4.01172 Created 458 atoms create_atoms CPU = 0.000509024 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78229 4.13305 4.01172 Created 458 atoms create_atoms CPU = 0.000402927 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYprfvi/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 15 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 = 908 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 = 6 15 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) = 468.3 | 468.3 | 468.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -92463.787 0 -92463.787 612.87947 39 0 -93272.723 0 -93272.723 -3376.5461 Loop time of 17.2507 on 1 procs for 39 steps with 908 atoms 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -92463.7865911 -93272.6544409 -93272.7225926 Force two-norm initial, final = 824.739 3.84581 Force max component initial, final = 195.038 0.322193 Final line search alpha, max atom move = 0.155444 0.0500828 Iterations, force evaluations = 39 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.731 | 14.731 | 14.731 | 0.0 | 85.39 Neigh | 0.07761 | 0.07761 | 0.07761 | 0.0 | 0.45 Comm | 0.0078752 | 0.0078752 | 0.0078752 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4317 | 2.4317 | 2.4317 | 0.0 | 14.10 Other | | 0.002771 | | | 0.02 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12598 ave 12598 max 12598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500490 ave 500490 max 500490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500490 Ave neighs/atom = 551.2 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 468.4 | 468.4 | 468.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -93272.723 0 -93272.723 -3376.5461 10409.74 41 0 -93273.678 0 -93273.678 834.72401 10383.633 Loop time of 1.01474 on 1 procs for 2 steps with 908 atoms 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -93272.7225926 -93273.6002723 -93273.6780511 Force two-norm initial, final = 1069.78 31.8698 Force max component initial, final = 835.284 27.8246 Final line search alpha, max atom move = 3.86975e-06 0.000107674 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90869 | 0.90869 | 0.90869 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.105 | 0.105 | 0.105 | 0.0 | 10.35 Other | | 0.0007474 | | | 0.07 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12594 ave 12594 max 12594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500049 ave 500049 max 500049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500049 Ave neighs/atom = 550.715 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 15 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) = 468.5 | 468.5 | 468.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -93273.678 0 -93273.678 834.72401 Loop time of 1.90735e-06 on 1 procs for 0 steps with 908 atoms 157.3% 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12594 ave 12594 max 12594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500866 ave 500866 max 500866 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 = 500866 Ave neighs/atom = 551.615 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) = 468.5 | 468.5 | 468.5 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 -4044.7295 -93273.678 30.255397 85.672532 4.0059441 834.72401 845.7841 185.97548 2451.5819 -100.20509 2.1384681 596.18887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12594 ave 12594 max 12594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500866 ave 500866 max 500866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555488 ave 555488 max 555488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555488 Ave neighs/atom = 611.771 Neighbor list builds = 0 Dangerous builds = 0 908 -4044.72946619689 eV 2.13846808313422 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:20