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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -52.8279 0) to (26.4122 52.8279 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48508 4.48508 3.62799 Created 426 atoms create_atoms CPU = 0.000432968 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48508 4.48508 3.62799 Created 426 atoms create_atoms CPU = 0.000267029 secs 426 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMR6ANv/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 = 5 18 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 = 840 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 = 5 18 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) = 598.1 | 598.1 | 598.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -83153.068 0 -83153.068 -2982.4135 110 0 -83875.778 0 -83875.778 -52369.251 Loop time of 56.8565 on 1 procs for 110 steps with 840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -83153.0677381 -83875.7100624 -83875.7784155 Force two-norm initial, final = 374.197 3.85846 Force max component initial, final = 93.6922 0.338054 Final line search alpha, max atom move = 0.128623 0.0434816 Iterations, force evaluations = 110 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.196 | 50.196 | 50.196 | 0.0 | 88.29 Neigh | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.32 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4505 | 6.4505 | 6.4505 | 0.0 | 11.35 Other | | 0.007017 | | | 0.01 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13888 ave 13888 max 13888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 457578 ave 457578 max 457578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457578 Ave neighs/atom = 544.736 Neighbor list builds = 2 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 598.9 | 598.9 | 598.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -83875.778 0 -83875.778 -52369.251 10124.263 522 0 -85135.518 0 -85135.518 -19853.435 9736.0737 Loop time of 108.439 on 1 procs for 412 steps with 840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -83875.7784155 -85135.4742303 -85135.5175961 Force two-norm initial, final = 12154.8 117.414 Force max component initial, final = 12150.3 53.2901 Final line search alpha, max atom move = 7.92398e-06 0.00042227 Iterations, force evaluations = 412 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.602 | 98.602 | 98.602 | 0.0 | 90.93 Neigh | 0.24623 | 0.24623 | 0.24623 | 0.0 | 0.23 Comm | 0.040365 | 0.040365 | 0.040365 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4356 | 9.4356 | 9.4356 | 0.0 | 8.70 Other | | 0.1152 | | | 0.11 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14807 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 470827 ave 470827 max 470827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470827 Ave neighs/atom = 560.508 Neighbor list builds = 3 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 18 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) = 601.6 | 601.6 | 601.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -85135.518 0 -85135.518 -19853.435 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14857 ave 14857 max 14857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 472641 ave 472641 max 472641 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 = 472641 Ave neighs/atom = 562.668 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) = 601.6 | 601.6 | 601.6 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 -3691.8254 -85135.518 23.267235 105.65588 3.9604579 -19853.435 -20116.493 265.33554 -61029.944 415.12876 2.1960501 1172.2071 Loop time of 2.14577e-06 on 1 procs for 0 steps with 840 atoms 139.8% 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14857 ave 14857 max 14857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 472641 ave 472641 max 472641 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519436 ave 519436 max 519436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519436 Ave neighs/atom = 618.376 Neighbor list builds = 0 Dangerous builds = 0 840 -3691.82543066805 eV 2.19605005840557 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:47