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 = 3.8693370 3.8693370 3.8693370 Created orthogonal box = (0.0000000 -67.018883 0.0000000) to (27.360344 67.018883 9.4779013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5664826 5.8083032 6.3186009 Created 1194 atoms using lattice units in orthogonal box = (0.0000000 -67.018883 0.0000000) to (27.360344 67.018883 9.4779013) create_atoms CPU = 0.002 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5664826 5.8083032 6.3186009 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -67.018883 0.0000000) to (27.360344 67.018883 9.4779013) create_atoms CPU = 0.002 seconds 1202 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 7 33 3 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 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 2386 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_042691367780_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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.061 | 6.061 | 6.061 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7174.8384 0 -7174.8384 32072.836 63 0 -7628.7804 0 -7628.7804 -4009.3841 Loop time of 2.13713 on 1 procs for 63 steps with 2386 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 = -7174.83837768869 -7628.77388834203 -7628.78036057976 Force two-norm initial, final = 525.87515 0.28452075 Force max component initial, final = 88.171950 0.052672911 Final line search alpha, max atom move = 0.96747343 0.050959642 Iterations, force evaluations = 63 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0649 | 2.0649 | 2.0649 | 0.0 | 96.62 Neigh | 0.048635 | 0.048635 | 0.048635 | 0.0 | 2.28 Comm | 0.010133 | 0.010133 | 0.010133 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01349 | | | 0.63 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9049.00 ave 9049 max 9049 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: 349476.0 ave 349476 max 349476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349476 Ave neighs/atom = 146.46940 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.062 | 6.062 | 6.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -7628.7804 0 -7628.7804 -4009.3841 34758.492 65 0 -7628.908 0 -7628.908 307.87921 34654.24 Loop time of 0.0798121 on 1 procs for 2 steps with 2386 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 = -7628.78036057976 -7628.90430372305 -7628.90798306523 Force two-norm initial, final = 151.71738 14.319330 Force max component initial, final = 100.63055 12.139867 Final line search alpha, max atom move = 5.7388289e-05 0.00069668621 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077906 | 0.077906 | 0.077906 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032314 | 0.00032314 | 0.00032314 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001583 | | | 1.98 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9076.00 ave 9076 max 9076 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: 343612.0 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 144.01174 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.199 | 6.199 | 6.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7628.908 0 -7628.908 307.87921 Loop time of 2.046e-06 on 1 procs for 0 steps with 2386 atoms 195.5% 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 | | 2.046e-06 | | |100.00 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9080.00 ave 9080 max 9080 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: 352236.0 ave 352236 max 352236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352236 Ave neighs/atom = 147.62615 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.199 | 6.199 | 6.199 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 -7628.908 -7628.908 27.334738 133.94638 9.4647793 307.87921 307.87921 350.26812 560.88227 12.487261 2.4625197 856.65038 Loop time of 2.249e-06 on 1 procs for 0 steps with 2386 atoms 222.3% 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 | | 2.249e-06 | | |100.00 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9080.00 ave 9080 max 9080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176118.0 ave 176118 max 176118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352236.0 ave 352236 max 352236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352236 Ave neighs/atom = 147.62615 Neighbor list builds = 0 Dangerous builds = 0 2386 -7628.90798306523 eV 2.4625197450959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02