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 -57.416151 0) to (33.14923 57.416151 4.96) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4528817 4.5704399 4.96 Created 803 atoms using lattice units in orthogonal box = (0 -57.416151 0) to (33.14923 57.416151 4.96) create_atoms CPU = 0.006 seconds 803 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4528817 4.5704399 4.96 Created 806 atoms using lattice units in orthogonal box = (0 -57.416151 0) to (33.14923 57.416151 4.96) create_atoms CPU = 0.005 seconds 806 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1604 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_063626065437_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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6479.1043 0 -6479.1043 44312.631 102 0 -6858.2469 0 -6858.2469 501.39695 Loop time of 18.1979 on 1 procs for 102 steps with 1604 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 = -6479.10432075475 -6858.24130466163 -6858.24687755837 Force two-norm initial, final = 614.61232 0.23944664 Force max component initial, final = 188.6654 0.046447362 Final line search alpha, max atom move = 0.98262449 0.045640315 Iterations, force evaluations = 102 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.069 | 18.069 | 18.069 | 0.0 | 99.29 Neigh | 0.064003 | 0.064003 | 0.064003 | 0.0 | 0.35 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03351 | | | 0.18 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 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: 103364 ave 103364 max 103364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103364 Ave neighs/atom = 64.441397 Neighbor list builds = 3 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -6858.2469 0 -6858.2469 501.39695 18880.748 104 0 -6858.2689 0 -6858.2689 19.997622 18885.924 Loop time of 0.512823 on 1 procs for 2 steps with 1604 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 = -6858.24687755837 -6858.26752320498 -6858.26893160472 Force two-norm initial, final = 34.754847 1.9672015 Force max component initial, final = 28.11823 1.773058 Final line search alpha, max atom move = 8.1303473e-05 0.00014415577 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50928 | 0.50928 | 0.50928 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086367 | 0.00086367 | 0.00086367 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00268 | | | 0.52 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 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: 103388 ave 103388 max 103388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103388 Ave neighs/atom = 64.456359 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.34 | 5.34 | 5.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6858.2689 0 -6858.2689 19.997622 Loop time of 6.385e-06 on 1 procs for 0 steps with 1604 atoms 0.0% 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 | | 6.385e-06 | | |100.00 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 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: 103392 ave 103392 max 103392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103392 Ave neighs/atom = 64.458853 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.34 | 5.34 | 5.34 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 -6858.2689 -6858.2689 33.156802 114.73181 4.9645714 19.997622 19.997622 150.45071 -26.368199 -64.089647 2.2876719 739.47623 Loop time of 6.595e-06 on 1 procs for 0 steps with 1604 atoms 288.1% 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 | | 6.595e-06 | | |100.00 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51696 ave 51696 max 51696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103392 ave 103392 max 103392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103392 Ave neighs/atom = 64.458853 Neighbor list builds = 0 Dangerous builds = 0 1604 -6858.26893160472 eV 2.28767190039337 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19