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 -31.0775 0) to (6.34308 31.0775 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.80585 4.14328 4.63233 Created 122 atoms create_atoms CPU = 0.000256062 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.80585 4.14328 4.63233 Created 122 atoms create_atoms CPU = 0.000114202 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJrHD3L/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 = 2 11 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 6 atoms, new total = 238 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 = 2 11 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) = 249.5 | 249.5 | 249.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23966.415 0 -23966.415 2402.0572 66 0 -24400.964 0 -24400.964 -10134.954 Loop time of 13.2184 on 1 procs for 66 steps with 238 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23966.4149352 -24400.9408361 -24400.9644481 Force two-norm initial, final = 632.771 2.60126 Force max component initial, final = 236.094 0.322361 Final line search alpha, max atom move = 0.149502 0.0481936 Iterations, force evaluations = 66 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.968 | 11.968 | 11.968 | 0.0 | 90.54 Neigh | 0.0411 | 0.0411 | 0.0411 | 0.0 | 0.31 Comm | 0.0073524 | 0.0073524 | 0.0073524 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2002 | 1.2002 | 1.2002 | 0.0 | 9.08 Other | | 0.002064 | | | 0.02 Nlocal: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6800 ave 6800 max 6800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137134 ave 137134 max 137134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137134 Ave neighs/atom = 576.193 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 249.5 | 249.5 | 249.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -24400.964 0 -24400.964 -10134.954 2739.4739 71 0 -24402.53 0 -24402.53 -133.92024 2722.7116 Loop time of 1.03773 on 1 procs for 5 steps with 238 atoms 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24400.9644481 -24402.5255493 -24402.5295381 Force two-norm initial, final = 691.172 3.85047 Force max component initial, final = 571.213 0.926138 Final line search alpha, max atom move = 4.57691e-05 4.23885e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9695 | 0.9695 | 0.9695 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.067071 | 0.067071 | 0.067071 | 0.0 | 6.46 Other | | 0.0008414 | | | 0.08 Nlocal: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783 ave 6783 max 6783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136290 ave 136290 max 136290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136290 Ave neighs/atom = 572.647 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 = 2 11 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) = 249.7 | 249.7 | 249.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24402.53 0 -24402.53 -133.92024 Loop time of 9.53674e-07 on 1 procs for 0 steps with 238 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138566 ave 138566 max 138566 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 = 138566 Ave neighs/atom = 582.21 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) = 249.7 | 249.7 | 249.7 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 -1058.1938 -24402.53 6.3302321 62.154945 6.9200036 -133.92024 -135.69468 -23.248671 -400.18117 16.345801 2.1695322 216.84442 Loop time of 1.90735e-06 on 1 procs for 0 steps with 238 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: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138566 ave 138566 max 138566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147812 ave 147812 max 147812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147812 Ave neighs/atom = 621.059 Neighbor list builds = 0 Dangerous builds = 0 238 -1058.19382632584 eV 2.16953217482549 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:15