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 = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -38.4026 0) to (38.3989 38.4026 3.61227) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09721 5.09721 3.61227 Created 453 atoms create_atoms CPU = 0.000305176 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09721 5.09721 3.61227 Created 453 atoms create_atoms CPU = 0.000197887 secs 453 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX24Weeg/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 = 15 29 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 3 atoms, new total = 903 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 = 15 29 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) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3766.898 0 -3766.898 24107.39 84 0 -3838.5962 0 -3838.5962 -2324.9991 Loop time of 2.49872 on 1 procs for 84 steps with 903 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 = -3766.89800457 -3838.59372722 -3838.59615165 Force two-norm initial, final = 52.2343 0.22105 Force max component initial, final = 12.5816 0.0772028 Final line search alpha, max atom move = 0.649246 0.0501237 Iterations, force evaluations = 84 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4919 | 2.4919 | 2.4919 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003268 | | | 0.13 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425 ave 4425 max 4425 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: 48840 ave 48840 max 48840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48840 Ave neighs/atom = 54.0864 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -3838.5962 0 -3838.5962 -2324.9991 10653.433 102 0 -3840.1573 0 -3840.1573 -9142.7382 10697.976 Loop time of 0.320058 on 1 procs for 18 steps with 903 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 = -3838.59615165 -3840.15688144 -3840.15725294 Force two-norm initial, final = 143.288 1.12397 Force max component initial, final = 120.314 0.485417 Final line search alpha, max atom move = 0.000711581 0.000345414 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31792 | 0.31792 | 0.31792 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001705 | | | 0.53 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 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: 49958 ave 49958 max 49958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49958 Ave neighs/atom = 55.3245 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 = 14 29 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) = 4.05 | 4.05 | 4.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3840.1573 0 -3840.1573 -9142.7382 Loop time of 2.14577e-06 on 1 procs for 0 steps with 903 atoms 93.2% 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: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 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: 50088 ave 50088 max 50088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50088 Ave neighs/atom = 55.4684 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) = 4.05 | 4.05 | 4.05 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 -3840.1573 -3840.1573 37.90512 76.805118 3.6746299 -9142.7382 -9142.7382 37.632596 -27391.894 -73.953303 2.2860098 196.9852 Loop time of 1.90735e-06 on 1 procs for 0 steps with 903 atoms 157.3% 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: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50088 ave 50088 max 50088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50088 Ave neighs/atom = 55.4684 Neighbor list builds = 0 Dangerous builds = 0 903 -3840.15725294143 eV 2.2860098398476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02