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 -34.0434 0) to (12.0352 34.0434 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01172 4.72786 4.01172 Created 146 atoms create_atoms CPU = 0.000396967 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01172 4.72786 4.01172 Created 146 atoms create_atoms CPU = 0.000243902 secs 146 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGuX2Mp/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 = 3 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 4 atoms, new total = 288 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 = 3 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) = 265 | 265 | 265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29201.029 0 -29201.029 3178.3182 31 0 -29547.766 0 -29547.766 -2959.6251 Loop time of 5.69954 on 1 procs for 31 steps with 288 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 = -29201.0290864 -29547.7481151 -29547.7657952 Force two-norm initial, final = 687.97 1.87958 Force max component initial, final = 232.26 0.32967 Final line search alpha, max atom move = 0.245377 0.0808934 Iterations, force evaluations = 31 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1163 | 5.1163 | 5.1163 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003361 | 0.003361 | 0.003361 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.57882 | 0.57882 | 0.57882 | 0.0 | 10.16 Other | | 0.001022 | | | 0.02 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7317 ave 7317 max 7317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164592 ave 164592 max 164592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164592 Ave neighs/atom = 571.5 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 265 | 265 | 265 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -29547.766 0 -29547.766 -2959.6251 3287.3425 34 0 -29548.04 0 -29548.04 -1927.8945 3285.3303 Loop time of 0.455348 on 1 procs for 3 steps with 288 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 = -29547.7657952 -29548.0403002 -29548.0403665 Force two-norm initial, final = 228.369 2.52405 Force max component initial, final = 205.156 1.2641 Final line search alpha, max atom move = 0.000284223 0.000359285 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42064 | 0.42064 | 0.42064 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.034044 | 0.034044 | 0.034044 | 0.0 | 7.48 Other | | 0.0004501 | | | 0.10 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165144 ave 165144 max 165144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165144 Ave neighs/atom = 573.417 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 = 3 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) = 265.1 | 265.1 | 265.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29548.04 0 -29548.04 -1927.8945 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 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 | | 9.537e-07 | | |100.00 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165240 ave 165240 max 165240 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 = 165240 Ave neighs/atom = 573.75 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) = 265.1 | 265.1 | 265.1 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 -1281.3243 -29548.04 12.011209 68.086789 4.0172554 -1927.8945 -1953.4391 -26.679444 -5818.8621 -14.775802 2.1105034 227.25748 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165240 ave 165240 max 165240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176924 ave 176924 max 176924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176924 Ave neighs/atom = 614.319 Neighbor list builds = 0 Dangerous builds = 0 288 -1281.32429251207 eV 2.11050343326158 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:06