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 = 4.077998 4.077998 4.077998 Created orthogonal box = (0 -42.770404 0) to (52.382833 42.770404 9.9890142) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.666906 6.2211496 6.6593428 Created 1318 atoms using lattice units in orthogonal box = (0 -42.770404 0) to (52.382833 42.770404 9.9890142) create_atoms CPU = 0.001 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.666906 6.2211496 6.6593428 Created 1324 atoms using lattice units in orthogonal box = (0 -42.770404 0) to (52.382833 42.770404 9.9890142) create_atoms CPU = 0.001 seconds 1324 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 14 22 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 8.050329829999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2628 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_188701096956_000#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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 5.997 | 5.997 | 5.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 68378.984 0 68378.984 10914006 65 0 -10290.88 0 -10290.88 -1234.1043 Loop time of 0.762799 on 1 procs for 65 steps with 2628 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 = 68378.9842053227 -10290.8716267766 -10290.880276252 Force two-norm initial, final = 311448.05 0.28621085 Force max component initial, final = 44043.174 0.05427928 Final line search alpha, max atom move = 1 0.05427928 Iterations, force evaluations = 65 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7226 | 0.7226 | 0.7226 | 0.0 | 94.73 Neigh | 0.032982 | 0.032982 | 0.032982 | 0.0 | 4.32 Comm | 0.0031733 | 0.0031733 | 0.0031733 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004039 | | | 0.53 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8039 ave 8039 max 8039 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: 349838 ave 349838 max 349838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349838 Ave neighs/atom = 133.11948 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 5.999 | 5.999 | 5.999 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -10290.88 0 -10290.88 -1234.1043 44759.472 70 0 -10291.147 0 -10291.147 -148.59702 44731.988 Loop time of 0.056178 on 1 procs for 5 steps with 2628 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 = -10290.880276252 -10291.1382706552 -10291.1473619646 Force two-norm initial, final = 120.49746 7.5640774 Force max component initial, final = 106.64146 5.5629082 Final line search alpha, max atom move = 2.4434853e-05 0.00013592884 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054828 | 0.054828 | 0.054828 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022165 | 0.00022165 | 0.00022165 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001128 | | | 2.01 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 349448 ave 349448 max 349448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349448 Ave neighs/atom = 132.97108 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 6.239 | 6.239 | 6.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10291.147 0 -10291.147 -148.59702 Loop time of 5.71e-07 on 1 procs for 0 steps with 2628 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8264 ave 8264 max 8264 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: 349320 ave 349320 max 349320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349320 Ave neighs/atom = 132.92237 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 = 8.0503298 ghost atom cutoff = 8.0503298 binsize = 4.0251649, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.050329829999999 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) = 6.239 | 6.239 | 6.239 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 -10291.147 -10291.147 52.356557 85.836226 9.9535158 -148.59702 -148.59702 -199.14809 -163.28045 -83.362503 2.6207892 1877.4996 Loop time of 5.51e-07 on 1 procs for 0 steps with 2628 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8264 ave 8264 max 8264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174660 ave 174660 max 174660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349320 ave 349320 max 349320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349320 Ave neighs/atom = 132.92237 Neighbor list builds = 0 Dangerous builds = 0 2628 -10291.1473619646 eV 2.62078920247049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00