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 = 2.8548760 2.8548760 2.8548760 Created orthogonal box = (0.0000000 -30.350603 0.0000000) to (30.347748 30.350603 2.8548760) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0284621 4.0284621 2.8548760 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.350603 0.0000000) to (30.347748 30.350603 2.8548760) create_atoms CPU = 0.002 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0284621 4.0284621 2.8548760 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.350603 0.0000000) to (30.347748 30.350603 2.8548760) create_atoms CPU = 0.001 seconds 227 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 17 1 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 450 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1754.3305 0 -1754.3305 35412.486 65 0 -1799.3816 0 -1799.3816 -4297.247 Loop time of 0.990746 on 1 procs for 65 steps with 450 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1754.33050882619 -1799.38028621577 -1799.38162437828 Force two-norm initial, final = 99.275838 0.11862403 Force max component initial, final = 43.582046 0.023702853 Final line search alpha, max atom move = 1.0000000 0.023702853 Iterations, force evaluations = 65 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95964 | 0.95964 | 0.95964 | 0.0 | 96.86 Neigh | 0.0083475 | 0.0083475 | 0.0083475 | 0.0 | 0.84 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009728 | | | 0.98 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4580.00 ave 4580 max 4580 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: 62348.0 ave 62348 max 62348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62348 Ave neighs/atom = 138.55111 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -1799.3816 0 -1799.3816 -4297.247 5259.0953 67 0 -1799.3955 0 -1799.3955 -578.13844 5247.6798 Loop time of 0.0334955 on 1 procs for 2 steps with 450 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 = -1799.38162437829 -1799.39379133105 -1799.3954823269 Force two-norm initial, final = 17.740333 2.3186151 Force max component initial, final = 14.665584 2.1695201 Final line search alpha, max atom move = 0.00026144336 0.00056720662 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031976 | 0.031976 | 0.031976 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037343 | 0.00037343 | 0.00037343 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001146 | | | 3.42 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550.00 ave 4550 max 4550 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: 62208.0 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62208 Ave neighs/atom = 138.24000 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1799.3955 0 -1799.3955 -578.13844 Loop time of 6.084e-06 on 1 procs for 0 steps with 450 atoms 180.8% 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 | | 6.084e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554.00 ave 4554 max 4554 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: 62288.0 ave 62288 max 62288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62288 Ave neighs/atom = 138.41778 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.609 | 4.609 | 4.609 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 -1799.3955 -1799.3955 30.335821 60.701206 2.8497992 -578.13844 -578.13844 662.11889 -2642.8604 246.3262 2.260101 119.60199 Loop time of 6.866e-06 on 1 procs for 0 steps with 450 atoms 291.3% 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 | | 6.866e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554.00 ave 4554 max 4554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31144.0 ave 31144 max 31144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62288.0 ave 62288 max 62288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62288 Ave neighs/atom = 138.41778 Neighbor list builds = 0 Dangerous builds = 0 450 -1735.75575156594 eV 2.26010097481506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01