LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -43.5551 0) to (53.3394 43.5551 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11474 5.36936 5.88587 Created 1756 atoms create_atoms CPU = 0.00077796 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11474 5.36936 5.88587 Created 1756 atoms create_atoms CPU = 0.00061202 secs 1756 atoms in group lower Displacing atoms ... 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 30 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 64 atoms, new total = 3448 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 30 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 17.11 | 17.11 | 17.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14487.066 0 -14487.066 -3802.5398 146 0 -14605.403 0 -14605.403 -22456.462 Loop time of 12.9926 on 1 procs for 146 steps with 3448 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 = -14487.0662096 -14605.389004 -14605.4029247 Force two-norm initial, final = 45.1273 0.330236 Force max component initial, final = 6.03555 0.0585927 Final line search alpha, max atom move = 1 0.0585927 Iterations, force evaluations = 146 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.916 | 12.916 | 12.916 | 0.0 | 99.41 Neigh | 0.042006 | 0.042006 | 0.042006 | 0.0 | 0.32 Comm | 0.014667 | 0.014667 | 0.014667 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0196 | | | 0.15 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7863 ave 7863 max 7863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131791 ave 131791 max 131791 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263582 ave 263582 max 263582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263582 Ave neighs/atom = 76.4449 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.12 | 17.12 | 17.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146 0 -14605.403 0 -14605.403 -22456.462 41022.164 159 0 -14611.117 0 -14611.117 1164.2575 40406.381 Loop time of 0.713723 on 1 procs for 13 steps with 3448 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14605.4029247 -14611.1136689 -14611.1169673 Force two-norm initial, final = 949.986 5.90294 Force max component initial, final = 797.459 4.95152 Final line search alpha, max atom move = 7.46686e-05 0.000369723 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70917 | 0.70917 | 0.70917 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003841 | | | 0.54 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131779 ave 131779 max 131779 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263558 ave 263558 max 263558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263558 Ave neighs/atom = 76.4379 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 30 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy 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) = 15.99 | 15.99 | 15.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14611.117 0 -14611.117 1164.2575 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3448 atoms 0.0% 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: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132215 ave 132215 max 132215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264430 ave 264430 max 264430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264430 Ave neighs/atom = 76.6908 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) = 15.99 | 15.99 | 15.99 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 -14611.117 -14611.117 52.687635 87.110105 8.8038516 1164.2575 1164.2575 -193.93652 3809.818 -123.10891 2.3020907 3169.6039 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3448 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132215 ave 132215 max 132215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264430 ave 264430 max 264430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264430 Ave neighs/atom = 76.6908 Neighbor list builds = 0 Dangerous builds = 0 3448 -14611.1169673369 eV 2.30209074616234 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13