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 = 4.0333018 4.0333018 4.0333018 Created orthogonal box = (0.0000000 -72.599433 0.0000000) to (51.335552 72.599433 5.7039502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9714947 6.7221697 5.7039502 Created 1296 atoms using lattice units in orthogonal box = (0.0000000 -72.599433 0.0000000) to (51.335552 72.599433 5.7039502) create_atoms CPU = 0.011 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9714947 6.7221697 5.7039502 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -72.599433 0.0000000) to (51.335552 72.599433 5.7039502) create_atoms CPU = 0.010 seconds 1300 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2592 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_577453891941_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.150 | 6.150 | 6.150 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8339.2471 0 -8339.2471 23408.976 108 0 -8717.4824 0 -8717.4824 3174.7965 Loop time of 10.2565 on 1 procs for 108 steps with 2592 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 = -8339.24707272404 -8717.47509737817 -8717.48235716508 Force two-norm initial, final = 449.53168 0.20258575 Force max component initial, final = 68.058455 0.035601908 Final line search alpha, max atom move = 1.0000000 0.035601908 Iterations, force evaluations = 108 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.969 | 9.969 | 9.969 | 0.0 | 97.20 Neigh | 0.16595 | 0.16595 | 0.16595 | 0.0 | 1.62 Comm | 0.065761 | 0.065761 | 0.065761 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05577 | | | 0.54 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12768.0 ave 12768 max 12768 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: 368576.0 ave 368576 max 368576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368576 Ave neighs/atom = 142.19753 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.143 | 6.143 | 6.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -8717.4824 0 -8717.4824 3174.7965 42516.468 113 0 -8717.7662 0 -8717.7662 -22.711224 42684.209 Loop time of 0.337538 on 1 procs for 5 steps with 2592 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8717.48235716521 -8717.76434680535 -8717.76623506026 Force two-norm initial, final = 159.97821 1.7061950 Force max component initial, final = 137.78220 1.4424457 Final line search alpha, max atom move = 6.7929502e-05 9.7984617e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32902 | 0.32902 | 0.32902 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018681 | 0.0018681 | 0.0018681 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006649 | | | 1.97 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11833.0 ave 11833 max 11833 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: 367112.0 ave 367112 max 367112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367112 Ave neighs/atom = 141.63272 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.281 | 6.281 | 6.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8717.7662 0 -8717.7662 -22.711224 Loop time of 6.254e-06 on 1 procs for 0 steps with 2592 atoms 191.9% 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 | | 6.254e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11841.0 ave 11841 max 11841 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: 366032.0 ave 366032 max 366032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366032 Ave neighs/atom = 141.21605 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.281 | 6.281 | 6.281 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 -8717.7662 -8717.7662 51.327802 145.81946 5.7029436 -22.711224 -22.711224 -29.285417 15.285225 -54.13348 2.6412188 1349.4938 Loop time of 6.695e-06 on 1 procs for 0 steps with 2592 atoms 328.6% 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 | | 6.695e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11841.0 ave 11841 max 11841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183016.0 ave 183016 max 183016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366032.0 ave 366032 max 366032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366032 Ave neighs/atom = 141.21605 Neighbor list builds = 0 Dangerous builds = 0 2592 -8717.76623506026 eV 2.64121882739829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11