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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -28.37 0) to (4.01172 28.37 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01172 2.83671 4.01172 Created 42 atoms create_atoms CPU = 0.00017786 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01172 2.83671 4.01172 Created 42 atoms create_atoms CPU = 2.31266e-05 secs 42 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5bOyUX/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 = 1 10 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 = 80 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 = 1 10 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) = 189.5 | 189.5 | 189.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8231.8888 0 -8231.8888 1021.1493 1 0 -8231.8887 0 -8231.8887 1021.1227 Loop time of 3.02278 on 1 procs for 1 steps with 80 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8231.88882715 -8231.88882715 -8231.88867934 Force two-norm initial, final = 15.642 15.6422 Force max component initial, final = 5.88121 5.88125 Final line search alpha, max atom move = 3.16711e-11 1.86266e-10 Iterations, force evaluations = 1 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8523 | 2.8523 | 2.8523 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 5.55 Other | | 0.0004749 | | | 0.02 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47464 Ave neighs/atom = 593.3 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 189.5 | 189.5 | 189.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -8231.8883 0 -8231.8883 1021.1271 913.16591 2 0 -8231.8884 0 -8231.8884 1021.14 913.16591 Loop time of 2.39772 on 1 procs for 1 steps with 80 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 = -8231.88828234 -8231.88828234 -8231.88835884 Force two-norm initial, final = 39.5174 39.5179 Force max component initial, final = 25.6607 25.6611 Final line search alpha, max atom move = 3.71648e-11 9.53688e-10 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2925 | 2.2925 | 2.2925 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.099975 | 0.099975 | 0.099975 | 0.0 | 4.17 Other | | 0.003564 | | | 0.15 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47464 Ave neighs/atom = 593.3 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 = 1 10 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) = 189.7 | 189.7 | 189.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8231.8885 0 -8231.8885 1021.1438 Loop time of 2.14577e-06 on 1 procs for 0 steps with 80 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 | | 2.146e-06 | | |100.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 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 = 47464 Ave neighs/atom = 593.3 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) = 189.7 | 189.7 | 189.7 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 -356.96848 -8231.8887 4.0117182 56.739937 4.0117182 1021.1519 1034.6821 1952.394 -800.74166 1952.394 2.4566657 0.00051500414 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48640 ave 48640 max 48640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48640 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 80 -356.968475122284 eV 2.45666566551755 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:05