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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -35.975583 0.0000000) to (44.060910 35.975583 8.4020859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6077522 5.2328120 5.6013906 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -35.975583 0.0000000) to (44.060910 35.975583 8.4020859) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6077522 5.2328120 5.6013906 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -35.975583 0.0000000) to (44.060910 35.975583 8.4020859) create_atoms CPU = 0.002 seconds 1323 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 ghost atom cutoff = 8 binsize = 4, bins = 12 18 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2619 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_044341472608_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 ghost atom cutoff = 8 binsize = 4, bins = 12 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.917 | 6.917 | 6.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8526.6475 0 -8526.6475 183375.57 73 0 -10424.37 0 -10424.37 49708.85 Loop time of 3.36862 on 1 procs for 73 steps with 2619 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8526.64746591126 -10424.3601545917 -10424.3704774803 Force two-norm initial, final = 2565.0770 0.41448891 Force max component initial, final = 408.81586 0.094065360 Final line search alpha, max atom move = 0.31936489 0.030041173 Iterations, force evaluations = 73 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2766 | 3.2766 | 3.2766 | 0.0 | 97.27 Neigh | 0.063799 | 0.063799 | 0.063799 | 0.0 | 1.89 Comm | 0.012363 | 0.012363 | 0.012363 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01584 | | | 0.47 Nlocal: 2619.00 ave 2619 max 2619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10066.0 ave 10066 max 10066 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: 534500.0 ave 534500 max 534500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534500 Ave neighs/atom = 204.08553 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 ghost atom cutoff = 8 binsize = 4, bins = 12 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.917 | 6.917 | 6.917 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -10424.37 0 -10424.37 49708.85 26636.577 86 0 -10432.218 0 -10432.218 99.800539 26969.487 Loop time of 0.380116 on 1 procs for 13 steps with 2619 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 = -10424.3704774803 -10432.2176447694 -10432.2177213386 Force two-norm initial, final = 1539.4196 3.9364752 Force max component initial, final = 1287.8729 1.9666918 Final line search alpha, max atom move = 0.00042074195 0.00082746975 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37225 | 0.37225 | 0.37225 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011223 | 0.0011223 | 0.0011223 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006747 | | | 1.77 Nlocal: 2619.00 ave 2619 max 2619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10059.0 ave 10059 max 10059 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: 534330.0 ave 534330 max 534330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534330 Ave neighs/atom = 204.02062 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.055 | 7.055 | 7.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10432.218 0 -10432.218 99.800539 Loop time of 1.843e-06 on 1 procs for 0 steps with 2619 atoms 162.8% 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 | | 1.843e-06 | | |100.00 Nlocal: 2619.00 ave 2619 max 2619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10011.0 ave 10011 max 10011 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: 520900.0 ave 520900 max 520900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520900 Ave neighs/atom = 198.89271 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.055 | 7.055 | 7.055 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 -10432.218 -10432.218 44.066249 72.798092 8.4071076 99.800539 99.800539 116.84943 84.452009 98.100176 2.2428386 2475.723 Loop time of 2.334e-06 on 1 procs for 0 steps with 2619 atoms 214.2% 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 | | 2.334e-06 | | |100.00 Nlocal: 2619.00 ave 2619 max 2619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10011.0 ave 10011 max 10011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260450.0 ave 260450 max 260450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520900.0 ave 520900 max 520900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520900 Ave neighs/atom = 198.89271 Neighbor list builds = 0 Dangerous builds = 0 2619 -10432.2177213386 eV 2.24283864731503 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04