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 -37.9434 0) to (23.2338 37.9434 7.00524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.22432 4.31143 4.67016 Created 530 atoms create_atoms CPU = 0.000375986 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.22432 4.31143 4.67016 Created 530 atoms create_atoms CPU = 0.000236034 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrlExd4/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 = 9 28 3 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 10 atoms, new total = 1050 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 = 9 28 3 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) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4416.5272 0 -4416.5272 29683.566 80 0 -4540.5617 0 -4540.5617 -1480.7367 Loop time of 2.91616 on 1 procs for 80 steps with 1050 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 = -4416.52723551 -4540.55725721 -4540.56168408 Force two-norm initial, final = 183.903 0.258523 Force max component initial, final = 40.0939 0.08346 Final line search alpha, max atom move = 1 0.08346 Iterations, force evaluations = 80 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9086 | 2.9086 | 2.9086 | 0.0 | 99.74 Neigh | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.06 Comm | 0.0024874 | 0.0024874 | 0.0024874 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003282 | | | 0.11 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 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: 60566 ave 60566 max 60566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60566 Ave neighs/atom = 57.6819 Neighbor list builds = 1 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -4540.5617 0 -4540.5617 -1480.7367 12351.2 82 0 -4540.5808 0 -4540.5808 1248.6958 12331.362 Loop time of 0.0887001 on 1 procs for 2 steps with 1050 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 = -4540.56168408 -4540.58082159 -4540.58083666 Force two-norm initial, final = 33.8846 0.614901 Force max component initial, final = 24.7405 0.517968 Final line search alpha, max atom move = 0.00901993 0.00467203 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088333 | 0.088333 | 0.088333 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002756 | | | 0.31 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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: 60504 ave 60504 max 60504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60504 Ave neighs/atom = 57.6229 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 = 9 28 3 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) = 4.042 | 4.042 | 4.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4540.5808 0 -4540.5808 1248.6958 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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: 60516 ave 60516 max 60516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60516 Ave neighs/atom = 57.6343 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) = 4.042 | 4.042 | 4.042 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 -4540.5808 -4540.5808 23.214994 75.886857 6.9996433 1248.6958 1248.6958 67.243647 3704.3519 -25.508066 2.2580017 780.30179 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30258 ave 30258 max 30258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60516 ave 60516 max 60516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60516 Ave neighs/atom = 57.6343 Neighbor list builds = 0 Dangerous builds = 0 1050 -4540.58083665979 eV 2.25800171050838 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03