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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -56.634743 0.0000000) to (34.679804 56.634743 7.0063784) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0105896 4.0451345 4.6709189 Created 1181 atoms using lattice units in orthogonal box = (0.0000000 -56.634743 0.0000000) to (34.679804 56.634743 7.0063784) create_atoms CPU = 0.002 seconds 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0105896 4.0451345 4.6709189 Created 1181 atoms using lattice units in orthogonal box = (0.0000000 -56.634743 0.0000000) to (34.679804 56.634743 7.0063784) create_atoms CPU = 0.001 seconds 1181 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 30 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 2339 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.115 | 6.115 | 6.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9957.6088 0 -9957.6088 -3990.9139 381 0 -10195.733 0 -10195.733 -20824.869 Loop time of 14.4044 on 1 procs for 381 steps with 2339 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9957.60883239835 -10195.7230045369 -10195.7330079439 Force two-norm initial, final = 38.681773 0.49325225 Force max component initial, final = 5.4513441 0.12423775 Final line search alpha, max atom move = 0.69202603 0.085975759 Iterations, force evaluations = 381 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 96.54 Neigh | 0.33695 | 0.33695 | 0.33695 | 0.0 | 2.34 Comm | 0.081562 | 0.081562 | 0.081562 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08049 | | | 0.56 Nlocal: 2339.00 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10054.0 ave 10054 max 10054 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: 378522.0 ave 378522 max 378522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378522 Ave neighs/atom = 161.83070 Neighbor list builds = 13 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.117 | 6.117 | 6.117 Mbytes Step Temp E_pair E_mol TotEng Press Volume 381 0 -10195.733 0 -10195.733 -20824.869 27522.2 394 0 -10199.651 0 -10199.651 2114.1205 27244.724 Loop time of 0.275467 on 1 procs for 13 steps with 2339 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 = -10195.7330079439 -10199.6501254038 -10199.6510862291 Force two-norm initial, final = 707.91105 6.2171670 Force max component initial, final = 670.76203 3.9839140 Final line search alpha, max atom move = 0.00013918964 0.00055451956 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26777 | 0.26777 | 0.26777 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006562 | | | 2.38 Nlocal: 2339.00 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10049.0 ave 10049 max 10049 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: 378426.0 ave 378426 max 378426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378426 Ave neighs/atom = 161.78965 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.256 | 6.256 | 6.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10199.651 0 -10199.651 2114.1205 Loop time of 1.981e-06 on 1 procs for 0 steps with 2339 atoms 151.4% 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 | | 1.981e-06 | | |100.00 Nlocal: 2339.00 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10230.0 ave 10230 max 10230 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: 380904.0 ave 380904 max 380904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380904 Ave neighs/atom = 162.84908 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.256 | 6.256 | 6.256 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 -10199.651 -10199.651 34.745707 113.26949 6.9225855 2114.1205 2114.1205 234.72666 5919.3124 188.32246 2.2931308 15137.905 Loop time of 2.271e-06 on 1 procs for 0 steps with 2339 atoms 176.1% 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 | | 2.271e-06 | | |100.00 Nlocal: 2339.00 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10230.0 ave 10230 max 10230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190452.0 ave 190452 max 190452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380904.0 ave 380904 max 380904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380904 Ave neighs/atom = 162.84908 Neighbor list builds = 0 Dangerous builds = 0 2339 -10199.6510862291 eV 2.29313077448722 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15