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 -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 = 0.000519991 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 = 0.000361919 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9DMhpp/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 4 atoms, new total = 432 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 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) = 357.2 | 357.2 | 357.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43788.872 0 -43788.872 4398.3683 14 0 -44375.213 0 -44375.213 -674.98832 Loop time of 3.31545 on 1 procs for 14 steps with 432 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43788.8716743 -44375.1836725 -44375.2131791 Force two-norm initial, final = 892.979 2.32475 Force max component initial, final = 173.123 0.366433 Final line search alpha, max atom move = 0.106249 0.0389331 Iterations, force evaluations = 14 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9433 | 2.9433 | 2.9433 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.36982 | 0.36982 | 0.36982 | 0.0 | 11.15 Other | | 0.000541 | | | 0.02 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244016 ave 244016 max 244016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244016 Ave neighs/atom = 564.852 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 357.3 | 357.3 | 357.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -44375.213 0 -44375.213 -674.98832 4930.9384 15 0 -44375.22 0 -44375.22 -1171.7903 4932.4084 Loop time of 0.410599 on 1 procs for 1 steps with 432 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -44375.2131791 -44375.2131791 -44375.219626 Force two-norm initial, final = 60.5502 7.69477 Force max component initial, final = 48.6266 6.00249 Final line search alpha, max atom move = 2.05649e-05 0.00012344 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37622 | 0.37622 | 0.37622 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.033807 | 0.033807 | 0.033807 | 0.0 | 8.23 Other | | 0.0004048 | | | 0.10 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244960 ave 244960 max 244960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244960 Ave neighs/atom = 567.037 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) = 357.4 | 357.4 | 357.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -44375.22 0 -44375.22 -1171.7903 Loop time of 2.14577e-06 on 1 procs for 0 steps with 432 atoms 186.4% 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244952 ave 244952 max 244952 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 = 244952 Ave neighs/atom = 567.019 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) = 357.4 | 357.4 | 357.4 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 -1924.2916 -44375.22 14.742519 83.387671 4.012227 -1171.7903 -1187.3165 59.521084 -3536.91 -84.560621 2.1268908 270.17303 Loop time of 1.90735e-06 on 1 procs for 0 steps with 432 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 | | 1.907e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244952 ave 244952 max 244952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265328 ave 265328 max 265328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265328 Ave neighs/atom = 614.185 Neighbor list builds = 0 Dangerous builds = 0 432 -1924.29163447479 eV 2.12689082420486 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:04