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 -56.1669 0) to (34.3933 56.1669 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97746 4.01172 4.63233 Created 1182 atoms create_atoms CPU = 0.000571012 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97746 4.01172 4.63233 Created 1182 atoms create_atoms CPU = 0.000446081 secs 1182 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4GLTrx/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 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 24 atoms, new total = 2340 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 = 6 19 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) = 726 | 726 | 726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -238435.72 0 -238435.72 -409.88771 47 0 -239746.27 0 -239746.27 -7368.5797 Loop time of 48.7595 on 1 procs for 47 steps with 2340 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 = -238435.715232 -239746.085828 -239746.268995 Force two-norm initial, final = 882.91 11.3772 Force max component initial, final = 101.905 0.546103 Final line search alpha, max atom move = 0.0493624 0.026957 Iterations, force evaluations = 47 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.066 | 42.066 | 42.066 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010878 | 0.010878 | 0.010878 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6779 | 6.6779 | 6.6779 | 0.0 | 13.70 Other | | 0.005008 | | | 0.01 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18529 ave 18529 max 18529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18148e+06 ave 1.18148e+06 max 1.18148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1181479 Ave neighs/atom = 504.906 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 727.6 | 727.6 | 727.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -239746.27 0 -239746.27 -7368.5807 26845.749 50 0 -239755.25 0 -239755.25 -1903.7188 26757.672 Loop time of 25.2645 on 1 procs for 3 steps with 2340 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 = -239746.270512 -239755.254033 -239755.253442 Force two-norm initial, final = 3629.67 134.591 Force max component initial, final = 2895.72 111.563 Final line search alpha, max atom move = 4.50675e-12 5.02786e-10 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054176 | 0.0054176 | 0.0054176 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3274 | 2.3274 | 2.3274 | 0.0 | 9.21 Other | | 0.01536 | | | 0.06 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19372 ave 19372 max 19372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18715e+06 ave 1.18715e+06 max 1.18715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1187147 Ave neighs/atom = 507.328 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 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) = 727.1 | 727.1 | 727.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -239755.25 0 -239755.25 -1903.7291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19393 ave 19393 max 19393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18921e+06 ave 1.18921e+06 max 1.18921e+06 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 = 1189210 Ave neighs/atom = 508.209 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) = 727.1 | 727.1 | 727.1 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 -10396.772 -239755.25 34.346343 112.33378 6.9351753 -1903.7068 -1928.9309 289.29656 -5883.334 -192.75522 2.0617531 1137.7184 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19393 ave 19393 max 19393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.18921e+06 ave 1.18921e+06 max 1.18921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.43012e+06 ave 1.43012e+06 max 1.43012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1430124 Ave neighs/atom = 611.164 Neighbor list builds = 0 Dangerous builds = 0 2340 -10396.7715821618 eV 2.06175306276694 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:17