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 = 3.8890872 3.8890872 3.8890872 Created orthogonal box = (0 -55.547276 0) to (39.277856 55.547276 5.4999999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1612323 4.9012303 5.4999999 Created 815 atoms using lattice units in orthogonal box = (0 -55.547276 0) to (39.277856 55.547276 5.4999999) create_atoms CPU = 0.001 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1612323 4.9012303 5.4999999 Created 823 atoms using lattice units in orthogonal box = (0 -55.547276 0) to (39.277856 55.547276 5.4999999) create_atoms CPU = 0.001 seconds 823 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1638 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_046547823135_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5403.6645 0 -5403.6645 137892.75 66 0 -6375.2622 0 -6375.2622 16023.029 Loop time of 3.57719 on 1 procs for 66 steps with 1638 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5403.66454842091 -6375.25752668659 -6375.26220332925 Force two-norm initial, final = 1339.0566 0.29436308 Force max component initial, final = 281.00512 0.04812535 Final line search alpha, max atom move = 1 0.04812535 Iterations, force evaluations = 66 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5623 | 3.5623 | 3.5623 | 0.0 | 99.58 Neigh | 0.0071984 | 0.0071984 | 0.0071984 | 0.0 | 0.20 Comm | 0.0042814 | 0.0042814 | 0.0042814 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003433 | | | 0.10 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8905 ave 8905 max 8905 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: 230072 ave 230072 max 230072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230072 Ave neighs/atom = 140.4591 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -6375.2622 0 -6375.2622 16023.029 23999.557 73 0 -6376.3648 0 -6376.3648 330.18499 24190.295 Loop time of 0.264489 on 1 procs for 7 steps with 1638 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6375.26220332924 -6376.36306791222 -6376.36482191866 Force two-norm initial, final = 419.8502 10.898819 Force max component initial, final = 282.23164 10.41473 Final line search alpha, max atom move = 0.00012151713 0.0012655681 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26304 | 0.26304 | 0.26304 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028059 | 0.00028059 | 0.00028059 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001167 | | | 0.44 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 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: 229620 ave 229620 max 229620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229620 Ave neighs/atom = 140.18315 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 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) = 5.774 | 5.774 | 5.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6376.3648 0 -6376.3648 330.18499 Loop time of 1.112e-06 on 1 procs for 0 steps with 1638 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 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: 229256 ave 229256 max 229256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229256 Ave neighs/atom = 139.96093 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 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) = 5.774 | 5.774 | 5.774 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 -6376.3648 -6376.3648 39.35693 111.75666 5.4997953 330.18499 330.18499 161.52131 693.90158 135.13208 2.5554408 770.02529 Loop time of 9.72e-07 on 1 procs for 0 steps with 1638 atoms 308.6% 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 | | 9.72e-07 | | |100.00 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114628 ave 114628 max 114628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229256 ave 229256 max 229256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229256 Ave neighs/atom = 139.96093 Neighbor list builds = 0 Dangerous builds = 0 1638 -6376.36482191866 eV 2.5554407951052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04