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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -38.9462 0) to (27.5366 38.9462 5.15807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31407 6.14883 5.15807 Created 458 atoms create_atoms CPU = 0.000358105 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31407 6.14883 5.15807 Created 458 atoms create_atoms CPU = 0.000239849 secs 458 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 30 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 908 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: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3706.1576 0 -3706.1576 14623.782 41 0 -3746.1942 0 -3746.1942 2899.7751 Loop time of 1.2119 on 1 procs for 41 steps with 908 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3706.15755866 -3746.19070628 -3746.19415665 Force two-norm initial, final = 56.4541 0.296323 Force max component initial, final = 14.7853 0.0750201 Final line search alpha, max atom move = 1 0.0750201 Iterations, force evaluations = 41 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 99.62 Neigh | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.10 Comm | 0.0017035 | 0.0017035 | 0.0017035 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001643 | | | 0.14 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 53.5727 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 : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -3746.1942 0 -3746.1942 2899.7751 11063.502 42 0 -3746.197 0 -3746.197 1838.998 11070.751 Loop time of 0.052573 on 1 procs for 1 steps with 908 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3746.19415665 -3746.19415665 -3746.19698642 Force two-norm initial, final = 12.1004 1.81218 Force max component initial, final = 9.79058 1.46949 Final line search alpha, max atom move = 0.000102139 0.000150092 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052295 | 0.052295 | 0.052295 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002091 | | | 0.40 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 53.5727 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3746.197 0 -3746.197 1838.998 Loop time of 1.90735e-06 on 1 procs for 0 steps with 908 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 | | 1.907e-06 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 53.5727 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 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 -3746.197 -3746.197 27.547021 77.892467 5.1594926 1838.998 1838.998 147.38981 5582.3302 -212.7259 2.3062107 266.76748 Loop time of 1.90735e-06 on 1 procs for 0 steps with 908 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 | | 1.907e-06 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24322 ave 24322 max 24322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 53.5727 Neighbor list builds = 0 Dangerous builds = 0 908 -3746.19698642419 eV 2.30621073389087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01