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 -44.3137 0) to (22.1554 44.3137 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99524 3.99524 2.83671 Created 245 atoms create_atoms CPU = 0.000178099 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99524 3.99524 2.83671 Created 245 atoms create_atoms CPU = 7.70092e-05 secs 245 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKWbsBQ/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 = 4 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 4 atoms, new total = 486 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 = 4 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) = 418 | 418 | 418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -49412.412 0 -49412.412 1444.8231 35 0 -49863.553 0 -49863.553 -6762.8358 Loop time of 10.915 on 1 procs for 35 steps with 486 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -49412.4119702 -49863.5110166 -49863.553441 Force two-norm initial, final = 513.367 5.06066 Force max component initial, final = 201.478 0.577981 Final line search alpha, max atom move = 0.0703972 0.0406883 Iterations, force evaluations = 35 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7816 | 9.7816 | 9.7816 | 0.0 | 89.62 Neigh | 0.084388 | 0.084388 | 0.084388 | 0.0 | 0.77 Comm | 0.0050662 | 0.0050662 | 0.0050662 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0428 | 1.0428 | 1.0428 | 0.0 | 9.55 Other | | 0.001211 | | | 0.01 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11717 ave 11717 max 11717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279785 ave 279785 max 279785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279785 Ave neighs/atom = 575.689 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 418.8 | 418.8 | 418.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -49863.554 0 -49863.554 -6762.8392 5570.1117 40 0 -49865.762 0 -49865.762 -2557.209 5556.1063 Loop time of 1.46284 on 1 procs for 5 steps with 486 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 = -49863.5539664 -49865.7341774 -49865.7617806 Force two-norm initial, final = 724.117 5.55504 Force max component initial, final = 723.347 1.45814 Final line search alpha, max atom move = 7.64158e-05 0.000111425 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.092993 | 0.092993 | 0.092993 | 0.0 | 6.36 Other | | 0.001333 | | | 0.09 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11759 ave 11759 max 11759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279206 ave 279206 max 279206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279206 Ave neighs/atom = 574.498 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 = 4 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) = 419 | 419 | 419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -49865.761 0 -49865.761 -2557.2139 Loop time of 1.19209e-06 on 1 procs for 0 steps with 486 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: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11764 ave 11764 max 11764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281152 ave 281152 max 281152 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 = 281152 Ave neighs/atom = 578.502 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) = 419 | 419 | 419 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 -2162.384 -49865.76 22.182581 88.627426 2.8261182 -2557.21 -2591.093 15.27351 -7806.7178 18.165204 2.1840347 96.153074 Loop time of 1.19209e-06 on 1 procs for 0 steps with 486 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: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11764 ave 11764 max 11764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281152 ave 281152 max 281152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300176 ave 300176 max 300176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300176 Ave neighs/atom = 617.646 Neighbor list builds = 0 Dangerous builds = 0 486 -2162.38400661082 eV 2.18403466129441 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:13