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 -54.2724 0) to (31.3325 54.2724 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62283 4.15177 4.91333 Created 734 atoms create_atoms CPU = 0.00106192 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62283 4.15177 4.91333 Created 733 atoms create_atoms CPU = 0.000571012 secs 733 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcKP5rO/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 = 6 19 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 3 atoms, new total = 1464 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 = 6 19 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) = 649.6 | 649.6 | 649.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -149846.79 0 -149846.79 2257.688 57 0 -150888.26 0 -150888.26 -1287.4346 Loop time of 42.7101 on 1 procs for 57 steps with 1464 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 = -149846.787166 -150888.124082 -150888.258257 Force two-norm initial, final = 862.04 5.81243 Force max component initial, final = 189.836 0.340347 Final line search alpha, max atom move = 0.098352 0.0334738 Iterations, force evaluations = 57 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.588 | 37.588 | 37.588 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1023 | 5.1023 | 5.1023 | 0.0 | 11.95 Other | | 0.005123 | | | 0.01 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16971 ave 16971 max 16971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788994 ave 788994 max 788994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788994 Ave neighs/atom = 538.93 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 650.5 | 650.5 | 650.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -150888.26 0 -150888.26 -1287.4346 16710.139 58 0 -150888.28 0 -150888.28 -880.05902 16706.094 Loop time of 1.11703 on 1 procs for 1 steps with 1464 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -150888.258257 -150888.258257 -150888.276344 Force two-norm initial, final = 173.545 45.2376 Force max component initial, final = 170.749 44.2499 Final line search alpha, max atom move = 5.85654e-06 0.000259151 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10417 | 0.10417 | 0.10417 | 0.0 | 9.33 Other | | 0.0007231 | | | 0.06 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16949 ave 16949 max 16949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795374 ave 795374 max 795374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795374 Ave neighs/atom = 543.288 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 = 6 19 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) = 650.1 | 650.1 | 650.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -150888.28 0 -150888.28 -880.05902 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16972 ave 16972 max 16972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795489 ave 795489 max 795489 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 = 795489 Ave neighs/atom = 543.367 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) = 650.1 | 650.1 | 650.1 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 -6543.1349 -150888.28 31.326085 108.54471 4.9131512 -880.05902 -891.7198 -30.753137 -2828.4251 184.01887 2.2049269 486.0952 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 atoms 104.9% 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16972 ave 16972 max 16972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795489 ave 795489 max 795489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901438 ave 901438 max 901438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901438 Ave neighs/atom = 615.736 Neighbor list builds = 0 Dangerous builds = 0 1464 -6543.13489277693 eV 2.20492692491948 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:46