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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0 -49.335543 0) to (24.667771 49.335543 2.8675702) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0001791 4.0001791 2.8675702 Created 296 atoms using lattice units in orthogonal box = (0 -49.335543 0) to (24.667771 49.335543 2.8675702) create_atoms CPU = 0.001 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0001791 4.0001791 2.8675702 Created 298 atoms using lattice units in orthogonal box = (0 -49.335543 0) to (24.667771 49.335543 2.8675702) create_atoms CPU = 0.001 seconds 298 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 29 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 592 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_427873955970_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -897.72184 0 -897.72184 448827.73 83 0 -2524.8383 0 -2524.8383 5093.3522 Loop time of 25.4001 on 1 procs for 83 steps with 592 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 = -897.721842740008 -2524.83639682408 -2524.8382965167 Force two-norm initial, final = 5093.4679 0.13489777 Force max component initial, final = 1646.35 0.035080472 Final line search alpha, max atom move = 1 0.035080472 Iterations, force evaluations = 83 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.356 | 25.356 | 25.356 | 0.0 | 99.83 Neigh | 0.0099027 | 0.0099027 | 0.0099027 | 0.0 | 0.04 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0148 | | | 0.06 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5201 ave 5201 max 5201 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: 70880 ave 70880 max 70880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70880 Ave neighs/atom = 119.72973 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -2524.8383 0 -2524.8383 5093.3522 6979.6537 89 0 -2524.9672 0 -2524.9672 -362.1393 7002.1936 Loop time of 1.36249 on 1 procs for 6 steps with 592 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 = -2524.8382965167 -2524.96613255649 -2524.96723062731 Force two-norm initial, final = 55.224716 2.9321794 Force max component initial, final = 54.085742 2.369732 Final line search alpha, max atom move = 0.00028336637 0.00067150235 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088336 | 0.00088336 | 0.00088336 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002873 | | | 0.21 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5199 ave 5199 max 5199 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: 69272 ave 69272 max 69272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69272 Ave neighs/atom = 117.01351 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.721 | 4.721 | 4.721 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2524.9672 0 -2524.9672 -362.1393 Loop time of 5.844e-06 on 1 procs for 0 steps with 592 atoms 239.6% 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 | | 5.844e-06 | | |100.00 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 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: 68392 ave 68392 max 68392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68392 Ave neighs/atom = 115.52703 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.721 | 4.721 | 4.721 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 -2524.9672 -2524.9672 24.656215 99.1817 2.8633613 -362.1393 -362.1393 -213.47689 -331.5169 -541.4241 2.2960231 212.61616 Loop time of 6.706e-06 on 1 procs for 0 steps with 592 atoms 313.2% 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 | | 6.706e-06 | | |100.00 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34196 ave 34196 max 34196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68392 ave 68392 max 68392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68392 Ave neighs/atom = 115.52703 Neighbor list builds = 0 Dangerous builds = 0 592 -2524.96723062731 eV 2.29602307040673 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28