LAMMPS (19 Mar 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_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -29.7236 0) to (7.00524 29.7236 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67016 4.95345 4.04448 Created 74 atoms create_atoms CPU = 0.000221014 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67016 4.95345 4.04448 Created 74 atoms create_atoms CPU = 9.89437e-05 secs 74 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXz95Zt9/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 3 22 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 4 atoms, new total = 144 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 3 22 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) = 4.251 | 4.251 | 4.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -605.03374 0 -605.03374 35979.774 13 0 -621.37684 0 -621.37684 10063.563 Loop time of 0.055516 on 1 procs for 13 steps with 144 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -605.033740578 -621.376358191 -621.376837153 Force two-norm initial, final = 51.0517 0.0844105 Force max component initial, final = 18.3233 0.0266039 Final line search alpha, max atom move = 1 0.0266039 Iterations, force evaluations = 13 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055147 | 0.055147 | 0.055147 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001626 | | | 0.29 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1329 ave 1329 max 1329 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: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.7222 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.251 | 4.251 | 4.251 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -621.37684 0 -621.37684 10063.563 1684.2897 16 0 -621.38678 0 -621.38678 5029.378 1689.2877 Loop time of 0.0145309 on 1 procs for 3 steps with 144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -621.376837153 -621.386500515 -621.386783385 Force two-norm initial, final = 9.2739 0.0512777 Force max component initial, final = 6.55736 0.0129028 Final line search alpha, max atom move = 1 0.0129028 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01436 | 0.01436 | 0.01436 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001338 | | | 0.92 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1329 ave 1329 max 1329 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: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.7222 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 3 22 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) = 3.882 | 3.882 | 3.882 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -621.38678 0 -621.38678 5029.378 Loop time of 1.90735e-06 on 1 procs for 0 steps with 144 atoms 104.9% 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1329 ave 1329 max 1329 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: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.7222 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) = 3.882 | 3.882 | 3.882 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 -621.38678 -621.38678 7.0156279 59.447167 4.0504747 5029.378 5029.378 -10.874873 15109.884 -10.874873 2.2886497 120.17275 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1329 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.7222 Neighbor list builds = 0 Dangerous builds = 0 144 -621.386783385491 eV 2.28864972508509 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00