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_EtesamiAsadi_2018_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -59.2656 0) to (41.9045 59.2656 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25441 5.74929 5.11945 Created 1080 atoms create_atoms CPU = 0.000583887 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25441 5.74929 5.11945 Created 1080 atoms create_atoms CPU = 0.000452042 secs 1080 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 = 14 40 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 = 2144 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 = 14 40 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) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7474.2262 0 -7474.2262 20663.443 48 0 -7574.0331 0 -7574.0331 2901.0188 Loop time of 2.12698 on 1 procs for 48 steps with 2144 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7474.22622242 -7574.0258115 -7574.03307673 Force two-norm initial, final = 86.6304 0.211757 Force max component initial, final = 11.2157 0.0226905 Final line search alpha, max atom move = 1 0.0226905 Iterations, force evaluations = 48 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1061 | 2.1061 | 2.1061 | 0.0 | 99.02 Neigh | 0.012232 | 0.012232 | 0.012232 | 0.0 | 0.58 Comm | 0.0048573 | 0.0048573 | 0.0048573 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003824 | | | 0.18 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82864 ave 82864 max 82864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165728 ave 165728 max 165728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165728 Ave neighs/atom = 77.2985 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -7574.0331 0 -7574.0331 2901.0188 25428.283 51 0 -7574.108 0 -7574.108 816.31575 25465.016 Loop time of 0.135949 on 1 procs for 3 steps with 2144 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7574.03307673 -7574.10597142 -7574.10800966 Force two-norm initial, final = 75.0638 1.36325 Force max component initial, final = 74.8332 1.34519 Final line search alpha, max atom move = 7.59067e-05 0.000102109 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13496 | 0.13496 | 0.13496 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007524 | | | 0.55 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82880 ave 82880 max 82880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165760 ave 165760 max 165760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165760 Ave neighs/atom = 77.3134 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 = 14 40 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) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7574.108 0 -7574.108 816.31575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82848 ave 82848 max 82848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165696 ave 165696 max 165696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165696 Ave neighs/atom = 77.2836 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) = 13.64 | 13.64 | 13.64 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 -7574.108 -7574.108 41.988923 118.53115 5.1165442 816.31575 816.31575 84.805173 2363.2599 0.88221691 2.3953551 1060.1523 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82848 ave 82848 max 82848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165696 ave 165696 max 165696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165696 Ave neighs/atom = 77.2836 Neighbor list builds = 0 Dangerous builds = 0 2144 -7574.10800965846 eV 2.39535512128017 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02