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 -56.1669 0) to (34.3933 56.1669 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97746 4.01172 4.63233 Created 1182 atoms create_atoms CPU = 0.00110793 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97746 4.01172 4.63233 Created 1182 atoms create_atoms CPU = 0.000885963 secs 1182 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyV824z/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 19 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 12 atoms, new total = 2352 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 19 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) = 746.4 | 746.4 | 746.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -240423.83 0 -240423.83 1528.4797 52 0 -241994.82 0 -241994.82 -897.23484 Loop time of 41.7634 on 1 procs for 52 steps with 2352 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 = -240423.829513 -241994.659054 -241994.821213 Force two-norm initial, final = 1280.12 5.82076 Force max component initial, final = 195.301 0.289364 Final line search alpha, max atom move = 0.162046 0.0468903 Iterations, force evaluations = 52 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.586 | 33.586 | 33.586 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1547 | 8.1547 | 8.1547 | 0.0 | 19.53 Other | | 0.007293 | | | 0.02 Nlocal: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18650 ave 18650 max 18650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.19411e+06 ave 1.19411e+06 max 1.19411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1194111 Ave neighs/atom = 507.7 Neighbor list builds = 0 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 748.8 | 748.8 | 748.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -241994.82 0 -241994.82 -897.23484 26845.749 54 0 -241995.93 0 -241995.93 1629.6576 26805.561 Loop time of 1.77171 on 1 procs for 2 steps with 2352 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -241994.821213 -241995.867633 -241995.929242 Force two-norm initial, final = 1766.57 56.1239 Force max component initial, final = 1632.61 45.1136 Final line search alpha, max atom move = 3.87138e-06 0.000174652 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.23726 | 0.23726 | 0.23726 | 0.0 | 13.39 Other | | 0.001556 | | | 0.09 Nlocal: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19418 ave 19418 max 19418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.19619e+06 ave 1.19619e+06 max 1.19619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1196189 Ave neighs/atom = 508.584 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 19 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) = 748.3 | 748.3 | 748.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -241995.93 0 -241995.93 1629.6576 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2352 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: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19418 ave 19418 max 19418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.19696e+06 ave 1.19696e+06 max 1.19696e+06 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 = 1196956 Ave neighs/atom = 508.91 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) = 748.3 | 748.3 | 748.3 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 -10493.937 -241995.93 34.386909 112.33378 6.9393911 1629.6576 1651.2505 116.90751 4751.8257 85.018392 2.0710754 1116.2539 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2352 atoms 251.7% 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: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19418 ave 19418 max 19418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.19696e+06 ave 1.19696e+06 max 1.19696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.43951e+06 ave 1.43951e+06 max 1.43951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1439508 Ave neighs/atom = 612.036 Neighbor list builds = 0 Dangerous builds = 0 2352 -10493.9366191798 eV 2.07107540819636 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:46