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 = 4.0816549 4.0816549 4.0816549 Created orthogonal box = (0.0000000 -41.624876 0.0000000) to (36.048200 41.624876 7.0696337) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4701898 6.4038271 7.0696337 Created 624 atoms using lattice units in orthogonal box = (0.0000000 -41.624876 0.0000000) to (36.048200 41.624876 7.0696337) create_atoms CPU = 0.001 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4701898 6.4038271 7.0696337 Created 630 atoms using lattice units in orthogonal box = (0.0000000 -41.624876 0.0000000) to (36.048200 41.624876 7.0696337) create_atoms CPU = 0.001 seconds 630 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 14 2 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 12.102500000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1254 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_049243498555_000#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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 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) = 6.701 | 6.701 | 6.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4356.1953 0 -4356.1953 19358.097 92 0 -4475.7202 0 -4475.7202 10485.438 Loop time of 5.3989 on 1 procs for 92 steps with 1254 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4356.19525607371 -4475.71625927563 -4475.72023755202 Force two-norm initial, final = 102.05519 0.12632807 Force max component initial, final = 19.658795 0.020006244 Final line search alpha, max atom move = 1.0000000 0.020006244 Iterations, force evaluations = 92 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2189 | 5.2189 | 5.2189 | 0.0 | 96.67 Neigh | 0.14969 | 0.14969 | 0.14969 | 0.0 | 2.77 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01224 | | | 0.23 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10488.0 ave 10488 max 10488 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: 536884.0 ave 536884 max 536884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536884 Ave neighs/atom = 428.13716 Neighbor list builds = 5 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.701 | 6.701 | 6.701 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -4475.7202 0 -4475.7202 10485.438 21215.997 105 0 -4476.977 0 -4476.977 11.451623 21455.409 Loop time of 0.527614 on 1 procs for 13 steps with 1254 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4475.72023755203 -4476.97526059823 -4476.97696100994 Force two-norm initial, final = 257.27813 0.54899795 Force max component initial, final = 211.74532 0.39037578 Final line search alpha, max atom move = 0.00023776663 9.2818332e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4919 | 0.4919 | 0.4919 | 0.0 | 93.23 Neigh | 0.028658 | 0.028658 | 0.028658 | 0.0 | 5.43 Comm | 0.00146 | 0.00146 | 0.00146 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005601 | | | 1.06 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10402.0 ave 10402 max 10402 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: 534012.0 ave 534012 max 534012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534012 Ave neighs/atom = 425.84689 Neighbor list builds = 1 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 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) = 6.839 | 6.839 | 6.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4476.977 0 -4476.977 11.451623 Loop time of 1.972e-06 on 1 procs for 0 steps with 1254 atoms 152.1% 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 | | 1.972e-06 | | |100.00 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10402.0 ave 10402 max 10402 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: 534072.0 ave 534072 max 534072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534072 Ave neighs/atom = 425.89474 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 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) = 6.839 | 6.839 | 6.839 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 -4476.977 -4476.977 36.065752 84.293751 7.0574274 11.451623 11.451623 -2.5354546 7.7894566 29.100867 2.5855591 1050.7202 Loop time of 2.582e-06 on 1 procs for 0 steps with 1254 atoms 309.8% 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 | | 2.582e-06 | | |100.00 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10402.0 ave 10402 max 10402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267036.0 ave 267036 max 267036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534072.0 ave 534072 max 534072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534072 Ave neighs/atom = 425.89474 Neighbor list builds = 0 Dangerous builds = 0 1254 -4476.97696100994 eV 2.5855591146459 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06