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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -46.1804 0) to (10.884 46.1804 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04665 5.13075 5.13075 Created 218 atoms create_atoms CPU = 0.000485182 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04665 5.13075 5.13075 Created 218 atoms create_atoms CPU = 0.000280142 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcPQbZ2/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 = 2 16 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 14 atoms, new total = 422 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 = 2 16 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) = 375.6 | 375.6 | 375.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -41629.669 0 -41629.669 -3339.8775 150 0 -42353.044 0 -42353.044 -78252.153 Loop time of 42.2995 on 1 procs for 150 steps with 422 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 = -41629.6693404 -42353.0062706 -42353.0437054 Force two-norm initial, final = 151.63 2.94063 Force max component initial, final = 39.7222 0.323967 Final line search alpha, max atom move = 0.140406 0.0454868 Iterations, force evaluations = 150 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.105 | 38.105 | 38.105 | 0.0 | 90.08 Neigh | 0.18339 | 0.18339 | 0.18339 | 0.0 | 0.43 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9828 | 3.9828 | 3.9828 | 0.0 | 9.42 Other | | 0.006075 | | | 0.01 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231002 ave 231002 max 231002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231002 Ave neighs/atom = 547.398 Neighbor list builds = 3 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 376.4 | 376.4 | 376.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -42353.044 0 -42353.044 -78252.153 5157.6944 202 0 -42673.098 0 -42673.098 16580.042 4778.7715 Loop time of 8.55972 on 1 procs for 52 steps with 422 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 = -42353.0437054 -42673.0558347 -42673.0978643 Force two-norm initial, final = 11584.8 96.7536 Force max component initial, final = 8961.02 64.3548 Final line search alpha, max atom move = 2.62726e-05 0.00169077 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.966 | 7.966 | 7.966 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031056 | 0.0031056 | 0.0031056 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.5818 | 0.5818 | 0.5818 | 0.0 | 6.80 Other | | 0.008833 | | | 0.10 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230737 ave 230737 max 230737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230737 Ave neighs/atom = 546.77 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 = 2 16 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) = 378.4 | 378.4 | 378.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -42673.098 0 -42673.098 16580.042 Loop time of 1.90735e-06 on 1 procs for 0 steps with 422 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9801 ave 9801 max 9801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246923 ave 246923 max 246923 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 = 246923 Ave neighs/atom = 585.126 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) = 378.4 | 378.4 | 378.4 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 -1850.4806 -42673.098 10.41576 92.360768 4.9674987 16580.042 16799.728 895.38406 50080.346 -576.54793 2.1940261 570.65894 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9801 ave 9801 max 9801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246923 ave 246923 max 246923 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266568 ave 266568 max 266568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266568 Ave neighs/atom = 631.678 Neighbor list builds = 0 Dangerous builds = 0 422 -1850.48064954605 eV 2.19402607487493 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:52