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 -37.461 0) to (26.4864 37.461 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.88587 4.85559 5.09731 Created 440 atoms create_atoms CPU = 0.00031805 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.88587 4.85559 5.09731 Created 440 atoms create_atoms CPU = 0.000198126 secs 440 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 = 9 25 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 16 atoms, new total = 864 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 = 9 25 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) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3610.372 0 -3610.372 20329.655 32 0 -3655.3344 0 -3655.3344 5063.7845 Loop time of 0.682803 on 1 procs for 32 steps with 864 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3610.37197019 -3655.33210473 -3655.33436287 Force two-norm initial, final = 46.6283 0.13504 Force max component initial, final = 6.65311 0.0127313 Final line search alpha, max atom move = 1 0.0127313 Iterations, force evaluations = 32 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67988 | 0.67988 | 0.67988 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001304 | | | 0.19 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33632 ave 33632 max 33632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67264 ave 67264 max 67264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67264 Ave neighs/atom = 77.8519 Neighbor list builds = 0 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -3655.3344 0 -3655.3344 5063.7845 10115.19 35 0 -3655.4185 0 -3655.4185 -1311.269 10155.116 Loop time of 0.043097 on 1 procs for 3 steps with 864 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3655.33436287 -3655.41814004 -3655.41851975 Force two-norm initial, final = 60.3954 0.648927 Force max component initial, final = 45.7681 0.575996 Final line search alpha, max atom move = 0.000281282 0.000162018 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042689 | 0.042689 | 0.042689 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003099 | | | 0.72 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33472 ave 33472 max 33472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66944 ave 66944 max 66944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66944 Ave neighs/atom = 77.4815 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 = 9 25 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) = 10.67 | 10.67 | 10.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3655.4185 0 -3655.4185 -1311.269 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33472 ave 33472 max 33472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66944 ave 66944 max 66944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66944 Ave neighs/atom = 77.4815 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) = 10.67 | 10.67 | 10.67 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 -3655.4185 -3655.4185 26.544008 74.922082 5.1063264 -1311.269 -1311.269 40.146865 -3882.9181 -91.0358 2.3640729 433.72618 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33472 ave 33472 max 33472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66944 ave 66944 max 66944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66944 Ave neighs/atom = 77.4815 Neighbor list builds = 0 Dangerous builds = 0 864 -3655.41851974802 eV 2.36407285010941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00