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 -42.9306 0) to (52.5745 42.9306 8.88672) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00852 5.51918 5.92448 Created 1686 atoms create_atoms CPU = 0.00153899 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00852 5.51918 5.92448 Created 1686 atoms create_atoms CPU = 0.0143719 secs 1686 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPfCPjG/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 = 9 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 60 atoms, new total = 3312 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 = 9 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) = 965.1 | 965.1 | 965.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -326425.77 0 -326425.77 -1876.5795 912 0 -336703.69 0 -336703.69 -89714.176 Loop time of 1047.42 on 1 procs for 912 steps with 3312 atoms 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326425.765551 -336703.396292 -336703.694599 Force two-norm initial, final = 883.658 8.31623 Force max component initial, final = 80.983 1.13829 Final line search alpha, max atom move = 0.0406774 0.0463025 Iterations, force evaluations = 912 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 842.05 | 842.05 | 842.05 | 0.0 | 80.39 Neigh | 10.865 | 10.865 | 10.865 | 0.0 | 1.04 Comm | 0.4493 | 0.4493 | 0.4493 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 193.87 | 193.87 | 193.87 | 0.0 | 18.51 Other | | 0.1865 | | | 0.02 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.52725e+06 ave 1.52725e+06 max 1.52725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1527250 Ave neighs/atom = 461.126 Neighbor list builds = 45 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 : 912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 964.8 | 964.8 | 964.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 912 0 -336703.69 0 -336703.69 -89714.176 40115.64 965 0 -339263.67 0 -339263.67 -1017.1163 37800.895 Loop time of 37.1959 on 1 procs for 53 steps with 3312 atoms 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -336703.694599 -339263.568776 -339263.667851 Force two-norm initial, final = 98856 92.1842 Force max component initial, final = 91110.7 30.9004 Final line search alpha, max atom move = 2.68859e-06 8.30782e-05 Iterations, force evaluations = 53 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.451 | 31.451 | 31.451 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080082 | 0.0080082 | 0.0080082 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6568 | 5.6568 | 5.6568 | 0.0 | 15.21 Other | | 0.08048 | | | 0.22 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.52689e+06 ave 1.52689e+06 max 1.52689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1526889 Ave neighs/atom = 461.017 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 = 9 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) = 969.8 | 969.8 | 969.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -339263.67 0 -339263.67 -1017.1163 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3312 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20449 ave 20449 max 20449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.63612e+06 ave 1.63612e+06 max 1.63612e+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 = 1636118 Ave neighs/atom = 493.997 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) = 969.8 | 969.8 | 969.8 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 -14711.865 -339263.67 52.263875 85.861135 8.4237187 -1017.1163 -1030.5931 -56.458337 -2991.2061 -44.11485 2.0934123 6895.8124 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20449 ave 20449 max 20449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.63612e+06 ave 1.63612e+06 max 1.63612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.06528e+06 ave 2.06528e+06 max 2.06528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2065280 Ave neighs/atom = 623.575 Neighbor list builds = 0 Dangerous builds = 0 3312 -14711.8649423659 eV 2.09341225413028 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:18:09