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 -33.0843 0) to (11.6961 33.0843 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81603 4.86492 4.01172 Created 138 atoms create_atoms CPU = 0.000181913 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81603 4.86492 4.01172 Created 138 atoms create_atoms CPU = 7.20024e-05 secs 138 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1O7sCJ/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 12 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 2 atoms, new total = 274 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 = 2 12 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) = 277.4 | 277.4 | 277.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -27385.161 0 -27385.161 14097.777 19 0 -27995.913 0 -27995.913 9532.1003 Loop time of 7.80035 on 1 procs for 19 steps with 274 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -27385.1606461 -27995.9131652 -27995.9134007 Force two-norm initial, final = 776.037 9.77762 Force max component initial, final = 246.196 1.25663 Final line search alpha, max atom move = 9.99384e-11 1.25585e-10 Iterations, force evaluations = 19 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0835 | 7.0835 | 7.0835 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042665 | 0.0042665 | 0.0042665 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.71156 | 0.71156 | 0.71156 | 0.0 | 9.12 Other | | 0.001039 | | | 0.01 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7657 ave 7657 max 7657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158153 ave 158153 max 158153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158153 Ave neighs/atom = 577.201 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 278.2 | 278.2 | 278.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -27995.914 0 -27995.914 9532.0742 3104.7199 22 0 -27996.114 0 -27996.114 7676.2145 3108.1316 Loop time of 1.7564 on 1 procs for 3 steps with 274 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -27995.9139639 -27996.1145386 -27996.1136442 Force two-norm initial, final = 578.347 430.973 Force max component initial, final = 459.955 347.964 Final line search alpha, max atom move = 7.01539e-10 2.4411e-07 Iterations, force evaluations = 3 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.11412 | 0.11412 | 0.11412 | 0.0 | 6.50 Other | | 0.001857 | | | 0.11 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159157 ave 159157 max 159157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159157 Ave neighs/atom = 580.865 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 12 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) = 277.6 | 277.6 | 277.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -27996.114 0 -27996.114 7676.2018 Loop time of 2.14577e-06 on 1 procs for 0 steps with 274 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 | | 2.146e-06 | | |100.00 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158954 ave 158954 max 158954 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 = 158954 Ave neighs/atom = 580.124 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) = 277.6 | 277.6 | 277.6 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 -1214.0263 -27996.113 11.703381 66.168625 4.0136171 7676.2274 7777.9374 7783.018 9868.2685 5682.5257 2.0780043 147.78778 Loop time of 1.90735e-06 on 1 procs for 0 steps with 274 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 | | 1.907e-06 | | |100.00 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158954 ave 158954 max 158954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170076 ave 170076 max 170076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170076 Ave neighs/atom = 620.715 Neighbor list builds = 0 Dangerous builds = 0 274 -1214.02633867074 eV 2.07800431404725 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10