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 -39.0763 0) to (13.0242 39.0763 3.61227) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00932 5.00932 3.61227 Created 157 atoms create_atoms CPU = 0.000209093 secs 157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00932 5.00932 3.61227 Created 157 atoms create_atoms CPU = 9.48906e-05 secs 157 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXTYGizN/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 = 5 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 2 atoms, new total = 312 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 = 5 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) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1288.9019 0 -1288.9019 36653.12 68 0 -1323.3473 0 -1323.3473 4218.7344 Loop time of 0.592503 on 1 procs for 68 steps with 312 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 = -1288.90186772 -1323.34605492 -1323.34731061 Force two-norm initial, final = 42.5276 0.136694 Force max component initial, final = 13.0303 0.0486529 Final line search alpha, max atom move = 1 0.0486529 Iterations, force evaluations = 68 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59009 | 0.59009 | 0.59009 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001026 | | | 0.17 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2256 ave 2256 max 2256 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: 16944 ave 16944 max 16944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16944 Ave neighs/atom = 54.3077 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1323.3473 0 -1323.3473 4218.7344 3676.8425 84 0 -1323.7154 0 -1323.7154 -5593.1941 3698.0649 Loop time of 0.101954 on 1 procs for 16 steps with 312 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 = -1323.34731061 -1323.71460984 -1323.71543888 Force two-norm initial, final = 44.1392 1.81876 Force max component initial, final = 43.4063 1.34684 Final line search alpha, max atom move = 0.00626973 0.00844431 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10098 | 0.10098 | 0.10098 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007632 | | | 0.75 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2280 ave 2280 max 2280 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: 17056 ave 17056 max 17056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17056 Ave neighs/atom = 54.6667 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 = 5 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) = 3.923 | 3.923 | 3.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1323.7154 0 -1323.7154 -5593.1941 Loop time of 1.90735e-06 on 1 procs for 0 steps with 312 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: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2304 ave 2304 max 2304 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: 17082 ave 17082 max 17082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17082 Ave neighs/atom = 54.75 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) = 3.923 | 3.923 | 3.923 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 -1323.7154 -1323.7154 12.897131 78.152552 3.6689201 -5593.1941 -5593.1941 458.21455 -16645.131 -592.66526 2.2814832 140.52168 Loop time of 2.14577e-06 on 1 procs for 0 steps with 312 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: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8541 ave 8541 max 8541 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17082 ave 17082 max 17082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17082 Ave neighs/atom = 54.75 Neighbor list builds = 0 Dangerous builds = 0 312 -1323.71543887986 eV 2.28148321026984 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00