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 -36.2036 0) to (18.1 36.2036 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.068 5.068 3.62 Created 201 atoms create_atoms CPU = 0.000161171 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.068 5.068 3.62 Created 201 atoms create_atoms CPU = 5.19753e-05 secs 201 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7KjeH8/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7KjeH8/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 = 7 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 7 atoms, new total = 395 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 = 7 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) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1377.4894 0 -1377.4894 4027.1388 27 0 -1389.649 0 -1389.649 -5936.7184 Loop time of 0.158701 on 1 procs for 27 steps with 395 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1377.48935223 -1389.6483134 -1389.64895743 Force two-norm initial, final = 31.9724 0.320301 Force max component initial, final = 13.7476 0.128617 Final line search alpha, max atom move = 0.50805 0.0653437 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15707 | 0.15707 | 0.15707 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006709 | | | 0.42 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657 ave 2657 max 2657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15181 ave 15181 max 15181 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30362 ave 30362 max 30362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30362 Ave neighs/atom = 76.8658 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1389.649 0 -1389.649 -5936.7184 4744.2671 30 0 -1389.6797 0 -1389.6797 -977.83887 4726.8881 Loop time of 0.0161099 on 1 procs for 3 steps with 395 atoms 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1389.64895743 -1389.67926187 -1389.67965811 Force two-norm initial, final = 23.7476 0.425517 Force max component initial, final = 17.2153 0.150901 Final line search alpha, max atom move = 0.00114143 0.000172242 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015737 | 0.015737 | 0.015737 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002875 | | | 1.78 Nlocal: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2653 ave 2653 max 2653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15194 ave 15194 max 15194 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30388 ave 30388 max 30388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30388 Ave neighs/atom = 76.9316 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 = 7 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) = 9.614 | 9.614 | 9.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1389.6797 0 -1389.6797 -977.83887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 395 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: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2653 ave 2653 max 2653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15195 ave 15195 max 15195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30390 ave 30390 max 30390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30390 Ave neighs/atom = 76.9367 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) = 9.614 | 9.614 | 9.614 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 -1389.6797 -1389.6797 18.074828 72.407239 3.6117622 -977.83887 -977.83887 -33.439368 -2934.3321 34.254889 2.3551015 224.46927 Loop time of 9.53674e-07 on 1 procs for 0 steps with 395 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: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2653 ave 2653 max 2653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15195 ave 15195 max 15195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30390 ave 30390 max 30390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30390 Ave neighs/atom = 76.9367 Neighbor list builds = 0 Dangerous builds = 0 395 -1389.67965810955 eV 2.35510146047027 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00