LAMMPS (23 Jun 2022) 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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0 -38.579654 0) to (27.279935 38.579654 5.11) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2645489 6.0915243 5.11 Created 456 atoms using lattice units in orthogonal box = (0 -38.579654 0) to (27.279935 38.579654 5.11) create_atoms CPU = 0.000 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2645489 6.0915243 5.11 Created 458 atoms using lattice units in orthogonal box = (0 -38.579654 0) to (27.279935 38.579654 5.11) create_atoms CPU = 0.000 seconds 458 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 24 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 910 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_070797404269_002#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2484.9191 0 -2484.9191 179026 65 0 -3206.5739 0 -3206.5739 10059.145 Loop time of 1.37396 on 1 procs for 65 steps with 910 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 = -2484.91910220909 -3206.57139116237 -3206.57386057486 Force two-norm initial, final = 1667.9161 0.17335557 Force max component initial, final = 461.18396 0.03515806 Final line search alpha, max atom move = 1 0.03515806 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3675 | 1.3675 | 1.3675 | 0.0 | 99.53 Neigh | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 0.20 Comm | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001625 | | | 0.12 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4571 ave 4571 max 4571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78624 ave 78624 max 78624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78624 Ave neighs/atom = 86.4 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -3206.5739 0 -3206.5739 10059.145 10756.044 73 0 -3206.9374 0 -3206.9374 -6.3282553 10804.296 Loop time of 0.125314 on 1 procs for 8 steps with 910 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 = -3206.57386057486 -3206.9362595112 -3206.93735206992 Force two-norm initial, final = 131.38179 0.40064612 Force max component initial, final = 113.05716 0.21498783 Final line search alpha, max atom move = 9.1040895e-05 1.9572684e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1244 | 0.1244 | 0.1244 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017447 | 0.00017447 | 0.00017447 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007365 | | | 0.59 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4557 ave 4557 max 4557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78516 ave 78516 max 78516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78516 Ave neighs/atom = 86.281319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.77 | 4.77 | 4.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3206.9374 0 -3206.9374 -6.3282553 Loop time of 7.01e-07 on 1 procs for 0 steps with 910 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550 ave 4550 max 4550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78396 ave 78396 max 78396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78396 Ave neighs/atom = 86.149451 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.77 | 4.77 | 4.77 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 -3206.9374 -3206.9374 27.296425 77.700309 5.0941056 -6.3282553 -6.3282553 -31.899966 2.9367807 9.9784191 2.349642 661.18428 Loop time of 4.71e-07 on 1 procs for 0 steps with 910 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550 ave 4550 max 4550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39198 ave 39198 max 39198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78396 ave 78396 max 78396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78396 Ave neighs/atom = 86.149451 Neighbor list builds = 0 Dangerous builds = 0 910 -3206.93735206992 eV 2.34964199067151 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01