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 -62.8422 0) to (25.6538 62.8422 8.88672) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1569 5.44601 5.92448 Created 1204 atoms create_atoms CPU = 0.000746012 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1569 5.44601 5.92448 Created 1204 atoms create_atoms CPU = 0.000638962 secs 1204 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSvVe14/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 = 5 21 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 24 atoms, new total = 2384 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 = 5 21 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) = 855.2 | 855.2 | 855.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -236807.57 0 -236807.57 -1730.9256 463 0 -241637.95 0 -241637.95 -68992.559 Loop time of 498.826 on 1 procs for 463 steps with 2384 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -236807.56836 -241637.716864 -241637.953356 Force two-norm initial, final = 528.165 8.01664 Force max component initial, final = 66.182 0.44532 Final line search alpha, max atom move = 0.0958306 0.0426753 Iterations, force evaluations = 463 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.19 | 406.19 | 406.19 | 0.0 | 81.43 Neigh | 4.6089 | 4.6089 | 4.6089 | 0.0 | 0.92 Comm | 0.23524 | 0.23524 | 0.23524 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 87.696 | 87.696 | 87.696 | 0.0 | 17.58 Other | | 0.1008 | | | 0.02 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.12614e+06 ave 1.12614e+06 max 1.12614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1126143 Ave neighs/atom = 472.375 Neighbor list builds = 24 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 : 463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 854.7 | 854.7 | 854.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 463 0 -241637.95 0 -241637.95 -68992.559 28653.261 524 0 -243788.93 0 -243788.93 -29007.097 27839.073 Loop time of 35.0137 on 1 procs for 61 steps with 2384 atoms 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -241637.953356 -243788.79705 -243788.929681 Force two-norm initial, final = 65866.5 83.9887 Force max component initial, final = 64021.4 21.2014 Final line search alpha, max atom move = 2.68444e-06 5.69138e-05 Iterations, force evaluations = 61 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.368 | 30.368 | 30.368 | 0.0 | 86.73 Neigh | 0.14216 | 0.14216 | 0.14216 | 0.0 | 0.41 Comm | 0.0091178 | 0.0091178 | 0.0091178 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4655 | 4.4655 | 4.4655 | 0.0 | 12.75 Other | | 0.02856 | | | 0.08 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.16608e+06 ave 1.16608e+06 max 1.16608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1166085 Ave neighs/atom = 489.13 Neighbor list builds = 1 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 = 5 21 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) = 855.8 | 855.8 | 855.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -243788.93 0 -243788.93 -29007.097 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18132 ave 18132 max 18132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.16052e+06 ave 1.16052e+06 max 1.16052e+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 = 1160525 Ave neighs/atom = 486.797 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) = 855.8 | 855.8 | 855.8 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 -10571.688 -243788.93 24.139313 125.68447 9.1758914 -29007.097 -29391.441 0.40244665 -88120.092 -54.633171 2.2680401 4810.4603 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18132 ave 18132 max 18132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.16052e+06 ave 1.16052e+06 max 1.16052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.44988e+06 ave 1.44988e+06 max 1.44988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1449876 Ave neighs/atom = 608.169 Neighbor list builds = 0 Dangerous builds = 0 2384 -10571.6884764836 eV 2.26804012792345 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:08:57