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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -44.7325 0) to (15.814 44.7325 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82622 4.7083 5.13075 Created 306 atoms create_atoms CPU = 0.000331879 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82622 4.7083 5.13075 Created 306 atoms create_atoms CPU = 0.000154972 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeJBIoc/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 15 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 12 atoms, new total = 600 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 15 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) = 433 | 433 | 433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -58989.427 0 -58989.427 -2038.3567 230 0 -60478.488 0 -60478.488 -79190.624 Loop time of 75.4254 on 1 procs for 230 steps with 600 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 = -58989.4270592 -60478.4263502 -60478.4877934 Force two-norm initial, final = 249.181 9.69157 Force max component initial, final = 72.3101 1.17877 Final line search alpha, max atom move = 0.0267462 0.0315277 Iterations, force evaluations = 230 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.452 | 67.452 | 67.452 | 0.0 | 89.43 Neigh | 0.4867 | 0.4867 | 0.4867 | 0.0 | 0.65 Comm | 0.028507 | 0.028507 | 0.028507 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4492 | 7.4492 | 7.4492 | 0.0 | 9.88 Other | | 0.008472 | | | 0.01 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10244 ave 10244 max 10244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321160 ave 321160 max 321160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321160 Ave neighs/atom = 535.267 Neighbor list builds = 8 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 433.8 | 433.8 | 433.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230 0 -60478.489 0 -60478.489 -79190.645 7258.9958 272 0 -60885.377 0 -60885.377 11342.756 6807.9955 Loop time of 14.9905 on 1 procs for 42 steps with 600 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -60478.4887524 -60885.3778465 -60885.376587 Force two-norm initial, final = 16171.9 100.184 Force max component initial, final = 13727.4 48.2194 Final line search alpha, max atom move = 3.18136e-10 1.53403e-08 Iterations, force evaluations = 42 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.869 | 13.869 | 13.869 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049467 | 0.0049467 | 0.0049467 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1039 | 1.1039 | 1.1039 | 0.0 | 7.36 Other | | 0.01263 | | | 0.08 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10244 ave 10244 max 10244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321233 ave 321233 max 321233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321233 Ave neighs/atom = 535.388 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 15 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) = 435.8 | 435.8 | 435.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -60885.379 0 -60885.379 11342.763 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341442 ave 341442 max 341442 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 = 341442 Ave neighs/atom = 569.07 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) = 435.8 | 435.8 | 435.8 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 -2640.2398 -60885.376 15.46144 89.46495 4.9217142 11342.759 11493.05 481.13115 33666.079 331.94167 2.1806128 1395.4046 Loop time of 1.19209e-06 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341442 ave 341442 max 341442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376836 ave 376836 max 376836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376836 Ave neighs/atom = 628.06 Neighbor list builds = 0 Dangerous builds = 0 600 -2640.23978926436 eV 2.18061280636954 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:31