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 -44.8794 0) to (14.9586 44.8794 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.39958 4.39958 3.62799 Created 206 atoms create_atoms CPU = 0.000162125 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.39958 4.39958 3.62799 Created 206 atoms create_atoms CPU = 5.79357e-05 secs 206 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhbP3Vi/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 = 400 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) = 395.8 | 395.8 | 395.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -39278.058 0 -39278.058 -2930.5953 39 0 -39529.654 0 -39529.654 -24809.89 Loop time of 21.7028 on 1 procs for 39 steps with 400 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -39278.0578755 -39529.6551764 -39529.6544776 Force two-norm initial, final = 136.539 6.81313 Force max component initial, final = 38.3406 1.00791 Final line search alpha, max atom move = 2.2194e-10 2.23697e-10 Iterations, force evaluations = 39 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.955 | 19.955 | 19.955 | 0.0 | 91.95 Neigh | 0.05906 | 0.05906 | 0.05906 | 0.0 | 0.27 Comm | 0.0083377 | 0.0083377 | 0.0083377 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6786 | 1.6786 | 1.6786 | 0.0 | 7.73 Other | | 0.001958 | | | 0.01 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9532 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222113 ave 222113 max 222113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222113 Ave neighs/atom = 555.283 Neighbor list builds = 1 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 396.6 | 396.6 | 396.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -39529.654 0 -39529.654 -24809.875 4871.1669 243 0 -40451.169 0 -40451.169 47911.949 4385.2071 Loop time of 37.0318 on 1 procs for 204 steps with 400 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 = -39529.6536709 -40451.165886 -40451.1693084 Force two-norm initial, final = 2202.59 380.974 Force max component initial, final = 1607.76 351.27 Final line search alpha, max atom move = 2.33345e-08 8.19672e-06 Iterations, force evaluations = 204 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.953 | 34.953 | 34.953 | 0.0 | 94.39 Neigh | 0.062835 | 0.062835 | 0.062835 | 0.0 | 0.17 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9696 | 1.9696 | 1.9696 | 0.0 | 5.32 Other | | 0.0329 | | | 0.09 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239243 ave 239243 max 239243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239243 Ave neighs/atom = 598.107 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 = 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) = 400.1 | 400.1 | 400.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -40451.169 0 -40451.169 47911.926 Loop time of 1.19209e-06 on 1 procs for 0 steps with 400 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: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10787 ave 10787 max 10787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244875 ave 244875 max 244875 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 = 244875 Ave neighs/atom = 612.188 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) = 400.1 | 400.1 | 400.1 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 -1754.1287 -40451.17 16.717086 89.758737 2.9224884 47911.945 48546.778 1689.7383 139467.51 4483.0866 1.9510455 196.60525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 400 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: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10787 ave 10787 max 10787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244875 ave 244875 max 244875 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260280 ave 260280 max 260280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260280 Ave neighs/atom = 650.7 Neighbor list builds = 0 Dangerous builds = 0 400 -1754.12872696748 eV 1.95104553227267 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:59