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_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -61.8622 0) to (30.9293 61.8622 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66058 4.66058 3.62 Created 585 atoms create_atoms CPU = 0.000309944 secs 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66058 4.66058 3.62 Created 585 atoms create_atoms CPU = 0.000170946 secs 585 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYvII7M/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYvII7M/Cu.meam with DATE: 2007-06-11 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 = 11 42 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 11 atoms, new total = 1159 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 = 11 42 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4069.7673 0 -4069.7673 935.86228 13 0 -4083.7427 0 -4083.7427 -1609.5489 Loop time of 0.200611 on 1 procs for 13 steps with 1159 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4069.76727537 -4083.74268673 -4083.74269293 Force two-norm initial, final = 30.0909 1.50619 Force max component initial, final = 10.028 0.889465 Final line search alpha, max atom move = 0.0961358 0.0855094 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19878 | 0.19878 | 0.19878 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007374 | | | 0.37 Nlocal: 1159 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772 ave 6772 max 6772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44829 ave 44829 max 44829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89658 ave 89658 max 89658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89658 Ave neighs/atom = 77.3581 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -4083.7427 0 -4083.7427 -1609.5489 13852.685 15 0 -4083.7663 0 -4083.7663 775.36403 13828.413 Loop time of 0.035665 on 1 procs for 2 steps with 1159 atoms 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4083.74269293 -4083.76305392 -4083.76631785 Force two-norm initial, final = 31.9579 1.66746 Force max component initial, final = 25.9501 0.858671 Final line search alpha, max atom move = 0.000255002 0.000218963 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034971 | 0.034971 | 0.034971 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005212 | | | 1.46 Nlocal: 1159 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767 ave 6767 max 6767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44817 ave 44817 max 44817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89634 ave 89634 max 89634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89634 Ave neighs/atom = 77.3374 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 = 11 42 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) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4083.7663 0 -4083.7663 775.36403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1159 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: 1159 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767 ave 6767 max 6767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44817 ave 44817 max 44817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89634 ave 89634 max 89634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89634 Ave neighs/atom = 77.3374 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) = 11.23 | 11.23 | 11.23 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 -4083.7663 -4083.7663 30.931053 123.72441 3.6134516 775.36403 775.36403 -86.34145 2428.4077 -15.974159 2.3211783 543.2031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1159 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: 1159 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767 ave 6767 max 6767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44817 ave 44817 max 44817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89634 ave 89634 max 89634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89634 Ave neighs/atom = 77.3374 Neighbor list builds = 0 Dangerous builds = 0 1159 -4083.76631785116 eV 2.32117833152431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00