LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -53.615043 0.0000000) to (26.807521 53.615043 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6219864 4.6219864 3.5200000 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -53.615043 0.0000000) to (26.807521 53.615043 3.5200000) create_atoms CPU = 0.002 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6219864 4.6219864 3.5200000 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -53.615043 0.0000000) to (26.807521 53.615043 3.5200000) create_atoms CPU = 0.002 seconds 466 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 26 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 926 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_592013496703_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3845.3719 0 -3845.3719 44025.138 87 0 -4105.4897 0 -4105.4897 6202.0982 Loop time of 3.66135 on 1 procs for 87 steps with 926 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3845.37193894174 -4105.48625151227 -4105.48966060213 Force two-norm initial, final = 359.94163 0.23745851 Force max component initial, final = 82.119457 0.062452207 Final line search alpha, max atom move = 1.0000000 0.062452207 Iterations, force evaluations = 87 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5224 | 3.5224 | 3.5224 | 0.0 | 96.20 Neigh | 0.082035 | 0.082035 | 0.082035 | 0.0 | 2.24 Comm | 0.035499 | 0.035499 | 0.035499 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02145 | | | 0.59 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9532.00 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206752.0 ave 206752 max 206752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206752 Ave neighs/atom = 223.27430 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -4105.4897 0 -4105.4897 6202.0982 10118.496 92 0 -4105.6485 0 -4105.6485 -366.50127 10155.798 Loop time of 0.165412 on 1 procs for 5 steps with 926 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4105.4896606021 -4105.64587928424 -4105.64847469725 Force two-norm initial, final = 80.692025 4.4957652 Force max component initial, final = 73.875475 3.8718217 Final line search alpha, max atom move = 0.00015519834 0.00060090029 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15986 | 0.15986 | 0.15986 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004042 | | | 2.44 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9532.00 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206660.0 ave 206660 max 206660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206660 Ave neighs/atom = 223.17495 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4105.6485 0 -4105.6485 -366.50127 Loop time of 6.676e-06 on 1 procs for 0 steps with 926 atoms 194.7% 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 | | 6.676e-06 | | |100.00 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9532.00 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206552.0 ave 206552 max 206552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206552 Ave neighs/atom = 223.05832 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 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 -4105.6485 -4105.6485 26.787287 107.72968 3.5192486 -366.50127 -366.50127 -181.79284 -307.02362 -610.68735 2.2069097 380.86828 Loop time of 6.836e-06 on 1 procs for 0 steps with 926 atoms 248.7% 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 | | 6.836e-06 | | |100.00 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9532.00 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103276.0 ave 103276 max 103276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206552.0 ave 206552 max 206552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206552 Ave neighs/atom = 223.05832 Neighbor list builds = 0 Dangerous builds = 0 926 -4105.64847469725 eV 2.20690966095726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04