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 -42.2197 0) to (14.9256 42.2197 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.14585 6.20825 5.11945 Created 274 atoms create_atoms CPU = 0.000251055 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.14585 6.20825 5.11945 Created 274 atoms create_atoms CPU = 0.00012207 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIYgdA1/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIYgdA1/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 = 5 29 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 = 540 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 29 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) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1893.5763 0 -1893.5763 2697.1961 17 0 -1902.9402 0 -1902.9402 -3263.4317 Loop time of 0.097163 on 1 procs for 17 steps with 540 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1893.57625157 -1902.93921846 -1902.94016414 Force two-norm initial, final = 21.5357 1.66299 Force max component initial, final = 7.13446 0.631788 Final line search alpha, max atom move = 0.166635 0.105278 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096103 | 0.096103 | 0.096103 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004625 | | | 0.48 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20838 ave 20838 max 20838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 77.1778 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -1902.9402 0 -1902.9402 -3263.4317 6452.1113 19 0 -1902.9596 0 -1902.9596 85.930999 6436.3209 Loop time of 0.0113699 on 1 procs for 2 steps with 540 atoms 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1902.94016414 -1902.95865612 -1902.95964182 Force two-norm initial, final = 22.5782 1.65287 Force max component initial, final = 16.6605 0.588494 Final line search alpha, max atom move = 0.000287428 0.000169149 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011042 | 0.011042 | 0.011042 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001915 | | | 1.68 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20830 ave 20830 max 20830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41660 ave 41660 max 41660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41660 Ave neighs/atom = 77.1481 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 29 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1902.9596 0 -1902.9596 85.930999 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20834 ave 20834 max 20834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41668 ave 41668 max 41668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41668 Ave neighs/atom = 77.163 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) = 10.05 | 10.05 | 10.05 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 -1902.9596 -1902.9596 14.906381 84.439423 5.1135232 85.930999 85.930999 79.126044 70.349321 108.31763 2.359211 295.075 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20834 ave 20834 max 20834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41668 ave 41668 max 41668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41668 Ave neighs/atom = 77.163 Neighbor list builds = 0 Dangerous builds = 0 540 -1902.95964182174 eV 2.35921104777539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00