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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 -45.096921 0) to (27.616111 45.096921 7.0144993) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4542115 4.3642182 4.6763329 Created 740 atoms using lattice units in orthogonal box = (0 -45.096921 0) to (27.616111 45.096921 7.0144993) create_atoms CPU = 0.004 seconds 740 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4542115 4.3642182 4.6763329 Created 746 atoms using lattice units in orthogonal box = (0 -45.096921 0) to (27.616111 45.096921 7.0144993) create_atoms CPU = 0.003 seconds 746 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 33 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1486 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_432861766738_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.634 | 4.634 | 4.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6157.0442 0 -6157.0442 34600.102 81 0 -6347.443 0 -6347.443 3941.4799 Loop time of 12.5301 on 1 procs for 81 steps with 1486 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 = -6157.04424552095 -6347.43765215658 -6347.4429550224 Force two-norm initial, final = 299.44586 0.23360995 Force max component initial, final = 92.76089 0.047216613 Final line search alpha, max atom move = 1 0.047216613 Iterations, force evaluations = 81 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.452 | 12.452 | 12.452 | 0.0 | 99.37 Neigh | 0.035141 | 0.035141 | 0.035141 | 0.0 | 0.28 Comm | 0.017928 | 0.017928 | 0.017928 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02544 | | | 0.20 Nlocal: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4671 ave 4671 max 4671 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: 86496 ave 86496 max 86496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86496 Ave neighs/atom = 58.207268 Neighbor list builds = 2 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.634 | 4.634 | 4.634 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -6347.443 0 -6347.443 3941.4799 17471.737 87 0 -6347.799 0 -6347.799 -119.08826 17511.178 Loop time of 0.639779 on 1 procs for 6 steps with 1486 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 = -6347.4429550224 -6347.79772995752 -6347.79898885415 Force two-norm initial, final = 132.04628 2.3535456 Force max component initial, final = 130.52446 1.4559902 Final line search alpha, max atom move = 0.00015847005 0.00023073083 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63512 | 0.63512 | 0.63512 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078856 | 0.00078856 | 0.00078856 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003873 | | | 0.61 Nlocal: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 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: 86444 ave 86444 max 86444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86444 Ave neighs/atom = 58.172275 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.839 | 4.839 | 4.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6347.799 0 -6347.799 -119.08826 Loop time of 6.716e-06 on 1 procs for 0 steps with 1486 atoms 253.1% 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 | | 6.716e-06 | | |100.00 Nlocal: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 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: 86400 ave 86400 max 86400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86400 Ave neighs/atom = 58.142665 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.839 | 4.839 | 4.839 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 -6347.799 -6347.799 27.554775 90.673464 7.0087133 -119.08826 -119.08826 -132.91922 -95.388081 -128.95747 2.2793721 1001.881 Loop time of 6.555e-06 on 1 procs for 0 steps with 1486 atoms 335.6% 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 | | 6.555e-06 | | |100.00 Nlocal: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43200 ave 43200 max 43200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86400 ave 86400 max 86400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86400 Ave neighs/atom = 58.142665 Neighbor list builds = 0 Dangerous builds = 0 1486 -6347.79898885415 eV 2.27937207434394 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13