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 -56.8788 0) to (32.8373 56.8788 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41098 4.52744 4.91333 Created 806 atoms create_atoms CPU = 0.000886917 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41098 4.52744 4.91333 Created 806 atoms create_atoms CPU = 0.000711918 secs 806 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXShyKaY/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 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 = 1608 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 = 6 19 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) = 693.1 | 693.1 | 693.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -164451.08 0 -164451.08 2661.3885 28 0 -165589.22 0 -165589.22 -983.69227 Loop time of 22.8586 on 1 procs for 28 steps with 1608 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 = -164451.083393 -165589.093286 -165589.224309 Force two-norm initial, final = 959.096 5.8043 Force max component initial, final = 201.192 0.679649 Final line search alpha, max atom move = 0.103691 0.0704731 Iterations, force evaluations = 28 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.246 | 20.246 | 20.246 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007406 | 0.007406 | 0.007406 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6022 | 2.6022 | 2.6022 | 0.0 | 11.38 Other | | 0.002696 | | | 0.01 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 864922 ave 864922 max 864922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864922 Ave neighs/atom = 537.887 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 693.9 | 693.9 | 693.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -165589.22 0 -165589.22 -983.69227 18353.715 30 0 -165589.51 0 -165589.51 -1575.0846 18360.161 Loop time of 2.18654 on 1 procs for 2 steps with 1608 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -165589.224309 -165589.492075 -165589.509312 Force two-norm initial, final = 620.071 6.08526 Force max component initial, final = 590.215 1.81638 Final line search alpha, max atom move = 5.39199e-06 9.79393e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.01 | 2.01 | 2.01 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.1745 | 0.1745 | 0.1745 | 0.0 | 7.98 Other | | 0.001417 | | | 0.06 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18159 ave 18159 max 18159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 869090 ave 869090 max 869090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869090 Ave neighs/atom = 540.479 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 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) = 693.4 | 693.4 | 693.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -165589.51 0 -165589.51 -1575.0846 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 atoms 314.6% 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18147 ave 18147 max 18147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 868900 ave 868900 max 868900 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 = 868900 Ave neighs/atom = 540.361 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) = 693.4 | 693.4 | 693.4 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 -7180.6407 -165589.51 32.822007 113.75752 4.9173515 -1575.0846 -1595.9545 0.374925 -4781.3593 -6.8790308 2.1563565 531.94474 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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 | | 9.537e-07 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18147 ave 18147 max 18147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 868900 ave 868900 max 868900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 986164 ave 986164 max 986164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986164 Ave neighs/atom = 613.286 Neighbor list builds = 0 Dangerous builds = 0 1608 -7180.64068664218 eV 2.15635647596043 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:27