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 -46.4704 0) to (16.4287 46.4704 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48057 3.52027 4.04448 Created 265 atoms create_atoms CPU = 0.000360966 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48057 3.52027 4.04448 Created 265 atoms create_atoms CPU = 0.000208139 secs 265 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLSSJzz/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 = 7 35 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 6 atoms, new total = 524 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 = 7 35 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) = 4.352 | 4.352 | 4.352 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2241.8683 0 -2241.8683 8777.6398 66 0 -2268.6183 0 -2268.6183 -7017.6211 Loop time of 1.85429 on 1 procs for 66 steps with 524 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2241.86832147 -2268.61617957 -2268.61826886 Force two-norm initial, final = 51.5421 0.163576 Force max component initial, final = 14.6969 0.0343196 Final line search alpha, max atom move = 1 0.0343196 Iterations, force evaluations = 66 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.848 | 1.848 | 1.848 | 0.0 | 99.66 Neigh | 0.002193 | 0.002193 | 0.002193 | 0.0 | 0.12 Comm | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001721 | | | 0.09 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 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: 30284 ave 30284 max 30284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30284 Ave neighs/atom = 57.7939 Neighbor list builds = 2 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.352 | 4.352 | 4.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -2268.6183 0 -2268.6183 -7017.6211 6175.5147 69 0 -2268.6579 0 -2268.6579 -1438.1804 6155.2912 Loop time of 0.129433 on 1 procs for 3 steps with 524 atoms 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2268.61826886 -2268.65779486 -2268.65788515 Force two-norm initial, final = 33.3618 0.185648 Force max component initial, final = 26.602 0.038643 Final line search alpha, max atom move = 0.00100801 3.89524e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12893 | 0.12893 | 0.12893 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003812 | | | 0.29 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 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: 30264 ave 30264 max 30264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30264 Ave neighs/atom = 57.7557 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 = 7 35 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) = 3.984 | 3.984 | 3.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2268.6579 0 -2268.6579 -1438.1804 Loop time of 2.14577e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 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: 30268 ave 30268 max 30268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30268 Ave neighs/atom = 57.7634 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) = 3.984 | 3.984 | 3.984 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 -2268.6579 -2268.6579 16.408049 92.940753 4.0363189 -1438.1804 -1438.1804 -6.4389392 -4311.9426 3.8402917 2.282388 204.88955 Loop time of 1.90735e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15134 ave 15134 max 15134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30268 ave 30268 max 30268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30268 Ave neighs/atom = 57.7634 Neighbor list builds = 0 Dangerous builds = 0 524 -2268.65788514992 eV 2.28238804656438 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02