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 = 3.6149390 3.6149390 3.6149390 Created orthogonal box = (0.0000000 -59.179102 0.0000000) to (41.845945 59.179102 5.1122958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2456634 5.7412562 5.1122958 Created 1071 atoms using lattice units in orthogonal box = (0.0000000 -59.179102 0.0000000) to (41.845945 59.179102 5.1122958) create_atoms CPU = 0.003 seconds 1071 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2456634 5.7412562 5.1122958 Created 1079 atoms using lattice units in orthogonal box = (0.0000000 -59.179102 0.0000000) to (41.845945 59.179102 5.1122958) create_atoms CPU = 0.003 seconds 1079 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 10 29 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 8.395337104797363 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2144 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_547744193826_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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 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) = 6.451 | 6.451 | 6.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7091.4284 0 -7091.4284 45517.399 89 0 -7576.858 0 -7576.858 7455.5159 Loop time of 4.01043 on 1 procs for 89 steps with 2144 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7091.4284477113 -7576.85142971327 -7576.85802809538 Force two-norm initial, final = 558.39405 0.23788318 Force max component initial, final = 76.002620 0.028870631 Final line search alpha, max atom move = 1.0000000 0.028870631 Iterations, force evaluations = 89 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9118 | 3.9118 | 3.9118 | 0.0 | 97.54 Neigh | 0.055402 | 0.055402 | 0.055402 | 0.0 | 1.38 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01946 | | | 0.49 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12407.0 ave 12407 max 12407 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: 430272.0 ave 430272 max 430272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430272 Ave neighs/atom = 200.68657 Neighbor list builds = 2 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.466 | 6.466 | 6.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -7576.858 0 -7576.858 7455.5159 25320.234 94 0 -7577.2979 0 -7577.2979 -111.9128 25458.517 Loop time of 0.165625 on 1 procs for 5 steps with 2144 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 = -7576.85802809537 -7577.29573704014 -7577.29793462699 Force two-norm initial, final = 215.89834 3.9154806 Force max component initial, final = 147.40413 3.1009626 Final line search alpha, max atom move = 8.1110026e-05 0.00025151916 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16131 | 0.16131 | 0.16131 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074156 | 0.00074156 | 0.00074156 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003575 | | | 2.16 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246.0 ave 13246 max 13246 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: 431376.0 ave 431376 max 431376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431376 Ave neighs/atom = 201.20149 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 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) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7577.2979 0 -7577.2979 -111.9128 Loop time of 1.934e-06 on 1 procs for 0 steps with 2144 atoms 258.5% 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 | | 1.934e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246.0 ave 13246 max 13246 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: 430048.0 ave 430048 max 430048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430048 Ave neighs/atom = 200.58209 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 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) = 6.603 | 6.603 | 6.603 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 -7577.2979 -7577.2979 41.969282 118.78152 5.1068452 -111.9128 -111.9128 -195.72755 8.8061046 -148.81695 2.4180101 928.84684 Loop time of 2.514e-06 on 1 procs for 0 steps with 2144 atoms 238.7% 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 | | 2.514e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13246.0 ave 13246 max 13246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215024.0 ave 215024 max 215024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430048.0 ave 430048 max 430048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430048 Ave neighs/atom = 200.58209 Neighbor list builds = 0 Dangerous builds = 0 2144 -7577.29793462699 eV 2.41801009426608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04