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 = 2.851 2.851 2.851 Created orthogonal box = (0 -30.4432 0) to (17.5747 30.4432 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62493 4.27233 4.93808 Created 230 atoms create_atoms CPU = 0.000253916 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62493 4.27233 4.93808 Created 230 atoms create_atoms CPU = 0.00010705 secs 230 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 21 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 6 atoms, new total = 454 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 21 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) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1890.384 0 -1890.384 33979.587 72 0 -1937.4955 0 -1937.4955 -721.34867 Loop time of 0.743389 on 1 procs for 72 steps with 454 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1890.38398066 -1937.49378667 -1937.49549598 Force two-norm initial, final = 128.854 0.118484 Force max component initial, final = 47.2021 0.0210192 Final line search alpha, max atom move = 1 0.0210192 Iterations, force evaluations = 72 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73678 | 0.73678 | 0.73678 | 0.0 | 99.11 Neigh | 0.002264 | 0.002264 | 0.002264 | 0.0 | 0.30 Comm | 0.0025821 | 0.0025821 | 0.0025821 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001758 | | | 0.24 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29604 ave 29604 max 29604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29604 Ave neighs/atom = 65.207 Neighbor list builds = 2 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -1937.4955 0 -1937.4955 -721.34867 5284.054 75 0 -1937.5103 0 -1937.5103 -1560.9145 5286.7166 Loop time of 0.03667 on 1 procs for 3 steps with 454 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1937.49549598 -1937.51032157 -1937.51032582 Force two-norm initial, final = 14.9686 0.136423 Force max component initial, final = 13.7253 0.0423418 Final line search alpha, max atom move = 0.00502153 0.00021262 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036246 | 0.036246 | 0.036246 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003252 | | | 0.89 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29560 ave 29560 max 29560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29560 Ave neighs/atom = 65.1101 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 21 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) = 9.735 | 9.735 | 9.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1937.5103 0 -1937.5103 -1560.9145 Loop time of 1.19209e-06 on 1 procs for 0 steps with 454 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 | | 1.192e-06 | | |100.00 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29560 ave 29560 max 29560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29560 Ave neighs/atom = 65.1101 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) = 9.735 | 9.735 | 9.735 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 -1937.5103 -1937.5103 17.554449 60.886406 4.9462776 -1560.9145 -1560.9145 12.817162 -4706.415 10.854309 2.3069988 324.15239 Loop time of 1.19209e-06 on 1 procs for 0 steps with 454 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 | | 1.192e-06 | | |100.00 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29560 ave 29560 max 29560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29560 Ave neighs/atom = 65.1101 Neighbor list builds = 0 Dangerous builds = 0 454 -1937.51032581755 eV 2.30699880269713 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00