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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -30.884927 0.0000000) to (10.294976 30.884927 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9596060 3.9596060 2.8553125 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -30.884927 0.0000000) to (10.294976 30.884927 2.8553125) create_atoms CPU = 0.000 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9596060 3.9596060 2.8553125 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.884927 0.0000000) to (10.294976 30.884927 2.8553125) create_atoms CPU = 0.000 seconds 79 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 17 1 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 156 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_143977152728_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -447.93606 0 -447.93606 260833.83 69 0 -621.82019 0 -621.82019 8476.7395 Loop time of 0.167573 on 1 procs for 69 steps with 156 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 = -447.936055577557 -621.819681246086 -621.820189394752 Force two-norm initial, final = 732.62585 0.072335553 Force max component initial, final = 273.36832 0.0093349955 Final line search alpha, max atom move = 1.0000000 0.0093349955 Iterations, force evaluations = 69 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025784 | 0.0025784 | 0.0025784 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001387 | | | 0.83 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 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: 21276.0 ave 21276 max 21276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21276 Ave neighs/atom = 136.38462 Neighbor list builds = 0 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -621.82019 0 -621.82019 8476.7395 1815.7479 77 0 -621.91611 0 -621.91611 8.1959561 1824.8826 Loop time of 0.0137657 on 1 procs for 8 steps with 156 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 = -621.820189394752 -621.915504089647 -621.916110770677 Force two-norm initial, final = 24.598186 0.25583412 Force max component initial, final = 22.672168 0.15458503 Final line search alpha, max atom move = 0.00077239412 0.00011940057 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01285 | 0.01285 | 0.01285 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018931 | 0.00018931 | 0.00018931 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000726 | | | 5.27 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634.00 ave 2634 max 2634 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: 21604.0 ave 21604 max 21604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21604 Ave neighs/atom = 138.48718 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -621.91611 0 -621.91611 8.1959561 Loop time of 1.665e-06 on 1 procs for 0 steps with 156 atoms 120.1% 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 | | 1.665e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 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: 21468.0 ave 21468 max 21468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21468 Ave neighs/atom = 137.61538 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.538 | 4.538 | 4.538 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 -621.91611 -621.91611 10.257146 62.238712 2.858563 8.1959561 8.1959561 118.39534 42.066721 -135.8742 2.3453021 71.394144 Loop time of 1.447e-06 on 1 procs for 0 steps with 156 atoms 138.2% 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 | | 1.447e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10734.0 ave 10734 max 10734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21468.0 ave 21468 max 21468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21468 Ave neighs/atom = 137.61538 Neighbor list builds = 0 Dangerous builds = 0 156 -621.916110770677 eV 2.34530208919104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00