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 -29.168 0) to (25.2578 29.168 4.95345) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53344 4.48695 4.95345 Created 318 atoms create_atoms CPU = 0.000340939 secs 318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53344 4.48695 4.95345 Created 316 atoms create_atoms CPU = 0.000211954 secs 316 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXucZ4Ky/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 = 10 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 10 atoms, new total = 624 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 = 10 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) = 4.363 | 4.363 | 4.363 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2636.9177 0 -2636.9177 30825.261 30 0 -2694.2873 0 -2694.2873 7396.446 Loop time of 0.835358 on 1 procs for 30 steps with 624 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 = -2636.91768407 -2694.28465566 -2694.28733152 Force two-norm initial, final = 72.6304 0.140935 Force max component initial, final = 14.9393 0.0327689 Final line search alpha, max atom move = 0.973626 0.0319046 Iterations, force evaluations = 30 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83225 | 0.83225 | 0.83225 | 0.0 | 99.63 Neigh | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.15 Comm | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000885 | | | 0.11 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746 ave 2746 max 2746 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: 36212 ave 36212 max 36212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36212 Ave neighs/atom = 58.0321 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.363 | 4.363 | 4.363 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -2694.2873 0 -2694.2873 7396.446 7298.602 33 0 -2694.3172 0 -2694.3172 3129.597 7316.0433 Loop time of 0.093308 on 1 procs for 3 steps with 624 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 = -2694.28733152 -2694.31707917 -2694.31720601 Force two-norm initial, final = 33.63 0.178304 Force max component initial, final = 28.257 0.0320873 Final line search alpha, max atom move = 0.000726033 2.32964e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092904 | 0.092904 | 0.092904 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003164 | | | 0.34 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2750 ave 2750 max 2750 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: 36192 ave 36192 max 36192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36192 Ave neighs/atom = 58 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 = 10 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) = 3.994 | 3.994 | 3.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2694.3172 0 -2694.3172 3129.597 Loop time of 1.90735e-06 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2740 ave 2740 max 2740 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: 36180 ave 36180 max 36180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36180 Ave neighs/atom = 57.9808 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) = 3.994 | 3.994 | 3.994 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 -2694.3172 -2694.3172 25.276867 58.336014 4.9615375 3129.597 3129.597 1.2554481 9393.2509 -5.7154864 2.2566351 519.16208 Loop time of 1.90735e-06 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2740 ave 2740 max 2740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18090 ave 18090 max 18090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36180 ave 36180 max 36180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36180 Ave neighs/atom = 57.9808 Neighbor list builds = 0 Dangerous builds = 0 624 -2694.31720600554 eV 2.25663511621947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01