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 -47.8206 0) to (16.9059 47.8206 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.14759 5.43375 5.09731 Created 357 atoms create_atoms CPU = 0.000340939 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.14759 5.43375 5.09731 Created 357 atoms create_atoms CPU = 0.000212908 secs 357 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 = 6 32 2 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 29 atoms, new total = 685 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 = 6 32 2 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) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2879.0727 0 -2879.0727 -12248.718 299 0 -2902.5345 0 -2902.5345 -41276.69 Loop time of 5.47436 on 1 procs for 299 steps with 685 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 = -2879.07273207 -2902.53178459 -2902.53453423 Force two-norm initial, final = 4.75311 0.146806 Force max component initial, final = 0.78528 0.032723 Final line search alpha, max atom move = 1 0.032723 Iterations, force evaluations = 299 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4366 | 5.4366 | 5.4366 | 0.0 | 99.31 Neigh | 0.011469 | 0.011469 | 0.011469 | 0.0 | 0.21 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01051 | | | 0.19 Nlocal: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23697 ave 23697 max 23697 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47394 ave 47394 max 47394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47394 Ave neighs/atom = 69.1883 Neighbor list builds = 7 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -2902.5345 0 -2902.5345 -41276.69 8241.8352 320 0 -2908.1269 0 -2908.1269 12142.595 7958.6257 Loop time of 0.201612 on 1 procs for 21 steps with 685 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2902.53453423 -2908.12649572 -2908.12689496 Force two-norm initial, final = 441.389 0.844244 Force max component initial, final = 337.244 0.227931 Final line search alpha, max atom move = 0.000424946 9.68585e-05 Iterations, force evaluations = 21 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19919 | 0.19919 | 0.19919 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001916 | | | 0.95 Nlocal: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23535 ave 23535 max 23535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47070 ave 47070 max 47070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47070 Ave neighs/atom = 68.7153 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 = 6 32 2 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) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2908.1269 0 -2908.1269 12142.595 Loop time of 9.53674e-07 on 1 procs for 0 steps with 685 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: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867 ave 3867 max 3867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24179 ave 24179 max 24179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 70.5956 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) = 10.41 | 10.41 | 10.41 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 -2908.1269 -2908.1269 16.570259 95.641249 5.0218477 12142.595 12142.595 23.253533 36449.737 -45.206258 2.3595728 1612.8964 Loop time of 9.53674e-07 on 1 procs for 0 steps with 685 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: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867 ave 3867 max 3867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24179 ave 24179 max 24179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 70.5956 Neighbor list builds = 0 Dangerous builds = 0 685 -2908.12689496423 eV 2.35957277334573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05