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 -41.6938 0) to (14.74 41.6938 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.82148 4.63233 4.01172 Created 218 atoms create_atoms CPU = 0.000224113 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.82148 4.63233 4.01172 Created 218 atoms create_atoms CPU = 0.000111103 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqwepHN/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 14 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 0 atoms, new total = 436 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 = 3 14 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) = 360.3 | 360.3 | 360.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43819.682 0 -43819.682 13316.589 43 0 -44582.957 0 -44582.957 12500.993 Loop time of 16.2191 on 1 procs for 43 steps with 436 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -43819.6817185 -44582.9567385 -44582.9568805 Force two-norm initial, final = 918.671 10.2448 Force max component initial, final = 186.643 1.25334 Final line search alpha, max atom move = 7.79119e-11 9.765e-11 Iterations, force evaluations = 43 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.492 | 14.492 | 14.492 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073006 | 0.0073006 | 0.0073006 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7179 | 1.7179 | 1.7179 | 0.0 | 10.59 Other | | 0.001877 | | | 0.01 Nlocal: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9868 ave 9868 max 9868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248654 ave 248654 max 248654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248654 Ave neighs/atom = 570.307 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 360.4 | 360.4 | 360.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -44582.957 0 -44582.957 12500.991 4930.9384 46 0 -44583.24 0 -44583.24 10345.924 4937.1822 Loop time of 3.77589 on 1 procs for 3 steps with 436 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 = -44582.9570791 -44583.2395473 -44583.2396764 Force two-norm initial, final = 848.14 579.189 Force max component initial, final = 683.189 473.313 Final line search alpha, max atom move = 4.12166e-09 1.95084e-06 Iterations, force evaluations = 3 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4983 | 3.4983 | 3.4983 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.27225 | 0.27225 | 0.27225 | 0.0 | 7.21 Other | | 0.003718 | | | 0.10 Nlocal: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9854 ave 9854 max 9854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251482 ave 251482 max 251482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251482 Ave neighs/atom = 576.794 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 14 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) = 360.5 | 360.5 | 360.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -44583.237 0 -44583.237 10345.952 Loop time of 1.19209e-06 on 1 procs for 0 steps with 436 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 | | 1.192e-06 | | |100.00 Nlocal: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9854 ave 9854 max 9854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250895 ave 250895 max 250895 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 = 250895 Ave neighs/atom = 575.447 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) = 360.5 | 360.5 | 360.5 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 -1933.3122 -44583.238 14.747864 83.387671 4.0146547 10345.942 10483.026 4697.8918 20085.742 6665.4445 2.0592696 242.97433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 436 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 | | 9.537e-07 | | |100.00 Nlocal: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9854 ave 9854 max 9854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250895 ave 250895 max 250895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271740 ave 271740 max 271740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271740 Ave neighs/atom = 623.257 Neighbor list builds = 0 Dangerous builds = 0 436 -1933.31215186668 eV 2.05926956763806 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:20