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 -39.1599 0) to (13.0521 39.1599 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02004 5.02004 3.62 Created 158 atoms create_atoms CPU = 0.00022912 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02004 5.02004 3.62 Created 158 atoms create_atoms CPU = 7.20024e-05 secs 158 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 = 5 27 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 8 atoms, new total = 308 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 = 5 27 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) = 10.58 | 10.58 | 10.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1073.4408 0 -1073.4408 8557.9195 51 0 -1085.6842 0 -1085.6842 -10584.792 Loop time of 0.445581 on 1 procs for 51 steps with 308 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1073.44080424 -1085.68349801 -1085.68419778 Force two-norm initial, final = 30.6529 0.0717575 Force max component initial, final = 10.6739 0.015729 Final line search alpha, max atom move = 1 0.015729 Iterations, force evaluations = 51 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44191 | 0.44191 | 0.44191 | 0.0 | 99.18 Neigh | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.19 Comm | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001091 | | | 0.24 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2725 ave 2725 max 2725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11858 ave 11858 max 11858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23716 ave 23716 max 23716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23716 Ave neighs/atom = 77 Neighbor list builds = 1 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.58 | 10.58 | 10.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1085.6842 0 -1085.6842 -10584.792 3700.5005 57 0 -1085.7636 0 -1085.7636 -1270.4148 3675.8176 Loop time of 0.0258639 on 1 procs for 6 steps with 308 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 = -1085.68419778 -1085.76308204 -1085.76361745 Force two-norm initial, final = 32.1506 1.21275 Force max component initial, final = 24.9402 1.11313 Final line search alpha, max atom move = 0.000709963 0.000790281 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025431 | 0.025431 | 0.025431 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003288 | | | 1.27 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11844 ave 11844 max 11844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23688 ave 23688 max 23688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23688 Ave neighs/atom = 76.9091 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 = 5 27 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) = 9.456 | 9.456 | 9.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1085.7636 0 -1085.7636 -1270.4148 Loop time of 1.19209e-06 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2764 ave 2764 max 2764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11844 ave 11844 max 11844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23688 ave 23688 max 23688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23688 Ave neighs/atom = 76.9091 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) = 9.456 | 9.456 | 9.456 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 -1085.7636 -1085.7636 13.038702 78.319814 3.5995478 -1270.4148 -1270.4148 484.68143 -4494.6025 198.6768 2.3178059 160.99917 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2764 ave 2764 max 2764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11844 ave 11844 max 11844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23688 ave 23688 max 23688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23688 Ave neighs/atom = 76.9091 Neighbor list builds = 0 Dangerous builds = 0 308 -1085.76361745136 eV 2.31780587391485 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00