LAMMPS (30 Jul 2021) 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 = 4.0709491 4.0709491 4.0709491 Created orthogonal box = (0.0000000 -42.696475 0.0000000) to (52.292288 42.696475 9.9717481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6553821 6.2103963 6.6478321 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -42.696475 0.0000000) to (52.292288 42.696475 9.9717481) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6553821 6.2103963 6.6478321 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -42.696475 0.0000000) to (52.292288 42.696475 9.9717481) create_atoms CPU = 0.002 seconds 1321 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 18 28 4 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2636 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_304347095149_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 18 28 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8683.1702 0 -8683.1702 13089.87 66 0 -8841.7168 0 -8841.7168 2461.9813 Loop time of 8.36224 on 1 procs for 66 steps with 2636 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 = -8683.17018348749 -8841.70995889668 -8841.71683871204 Force two-norm initial, final = 120.15292 0.19937896 Force max component initial, final = 34.264504 0.038010676 Final line search alpha, max atom move = 1.0000000 0.038010676 Iterations, force evaluations = 66 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.298 | 8.298 | 8.298 | 0.0 | 99.23 Neigh | 0.039481 | 0.039481 | 0.039481 | 0.0 | 0.47 Comm | 0.008596 | 0.008596 | 0.008596 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01618 | | | 0.19 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732.00 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141828.0 ave 141828 max 141828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141828 Ave neighs/atom = 53.804249 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 18 28 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -8841.7168 0 -8841.7168 2461.9813 44527.771 72 0 -8842.1399 0 -8842.1399 -1.0845734 44649.65 Loop time of 0.683238 on 1 procs for 6 steps with 2636 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8841.71683871205 -8842.13989548627 -8842.13994451079 Force two-norm initial, final = 174.77363 0.50700380 Force max component initial, final = 171.73146 0.17340142 Final line search alpha, max atom move = 0.00056841788 9.8564467e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67912 | 0.67912 | 0.67912 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046157 | 0.00046157 | 0.00046157 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003656 | | | 0.54 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141928.0 ave 141928 max 141928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141928 Ave neighs/atom = 53.842185 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 18 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8842.1399 0 -8842.1399 -1.0845734 Loop time of 2.297e-06 on 1 procs for 0 steps with 2636 atoms 174.1% 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 | | 2.297e-06 | | |100.00 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723.00 ave 5723 max 5723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141824.0 ave 141824 max 141824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141824 Ave neighs/atom = 53.802731 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 18 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.217 | 5.217 | 5.217 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 -8842.1399 -8842.1399 52.265857 85.817756 9.9545772 -1.0845734 -1.0845734 6.0140777 -3.0562981 -6.2114998 2.507733 1746.4587 Loop time of 2.76e-06 on 1 procs for 0 steps with 2636 atoms 253.6% 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 | | 2.76e-06 | | |100.00 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723.00 ave 5723 max 5723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70912.0 ave 70912 max 70912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141824.0 ave 141824 max 141824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141824 Ave neighs/atom = 53.802731 Neighbor list builds = 0 Dangerous builds = 0 2636 -8842.13994451079 eV 2.50773296401007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09