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 = 4.0780001 4.0780001 4.0780001 Created orthogonal box = (0 -61.576451 0) to (43.541126 61.576451 5.767163) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8749146 5.9415874 5.767163 Created 912 atoms using lattice units in orthogonal box = (0 -61.576451 0) to (43.541126 61.576451 5.767163) create_atoms CPU = 0.001 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8749146 5.9415874 5.767163 Created 916 atoms using lattice units in orthogonal box = (0 -61.576451 0) to (43.541126 61.576451 5.767163) create_atoms CPU = 0.001 seconds 916 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 13 36 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 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1824 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_104891429740_005#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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6554.8673 0 -6554.8673 24424.072 79 0 -6893.5411 0 -6893.5411 10360.739 Loop time of 0.486113 on 1 procs for 79 steps with 1824 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 = -6554.86733822318 -6893.5350796965 -6893.54113329731 Force two-norm initial, final = 185.09051 0.23067008 Force max component initial, final = 25.329777 0.026863486 Final line search alpha, max atom move = 1 0.026863486 Iterations, force evaluations = 79 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46862 | 0.46862 | 0.46862 | 0.0 | 96.40 Neigh | 0.0095221 | 0.0095221 | 0.0095221 | 0.0 | 1.96 Comm | 0.0042208 | 0.0042208 | 0.0042208 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003748 | | | 0.77 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7315 ave 7315 max 7315 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: 143256 ave 143256 max 143256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143256 Ave neighs/atom = 78.539474 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6893.5411 0 -6893.5411 10360.739 30924.774 90 0 -6894.8845 0 -6894.8845 -134.82817 31094.392 Loop time of 0.0457879 on 1 procs for 11 steps with 1824 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 = -6893.54113329726 -6894.88319375369 -6894.88451087499 Force two-norm initial, final = 378.99172 7.3965806 Force max component initial, final = 317.72824 5.0092891 Final line search alpha, max atom move = 7.2508291e-05 0.00036321499 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039352 | 0.039352 | 0.039352 | 0.0 | 85.94 Neigh | 0.0044943 | 0.0044943 | 0.0044943 | 0.0 | 9.82 Comm | 0.00037705 | 0.00037705 | 0.00037705 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001564 | | | 3.42 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6893 ave 6893 max 6893 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: 142392 ave 142392 max 142392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142392 Ave neighs/atom = 78.065789 Neighbor list builds = 1 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.38 | 5.38 | 5.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6894.8845 0 -6894.8845 -134.82817 Loop time of 6.62e-07 on 1 procs for 0 steps with 1824 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 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: 142328 ave 142328 max 142328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142328 Ave neighs/atom = 78.030702 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.38 | 5.38 | 5.38 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 -6894.8845 -6894.8845 43.538646 124.40749 5.7406439 -134.82817 -134.82817 -258.09504 108.87192 -255.26139 2.7368948 915.77461 Loop time of 4.71e-07 on 1 procs for 0 steps with 1824 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71164 ave 71164 max 71164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142328 ave 142328 max 142328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142328 Ave neighs/atom = 78.030702 Neighbor list builds = 0 Dangerous builds = 0 1824 -6894.88451087499 eV 2.736894824975 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00