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 = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -77.967159 0) to (45.01436 77.967159 7.0588149) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.641463 5.9647007 7.0588149 Created 1464 atoms using lattice units in orthogonal box = (0 -77.967159 0) to (45.01436 77.967159 7.0588149) create_atoms CPU = 0.001 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.641463 5.9647007 7.0588149 Created 1466 atoms using lattice units in orthogonal box = (0 -77.967159 0) to (45.01436 77.967159 7.0588149) create_atoms CPU = 0.001 seconds 1466 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 30 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 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2928 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_861893969202_004#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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8206.8942 0 -8206.8942 24190.543 148 0 -8667.0205 0 -8667.0205 3670.1581 Loop time of 4.543 on 1 procs for 148 steps with 2928 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 = -8206.89416384798 -8667.01298972421 -8667.02050930647 Force two-norm initial, final = 519.94361 0.31316502 Force max component initial, final = 155.90249 0.067207482 Final line search alpha, max atom move = 1 0.067207482 Iterations, force evaluations = 148 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3691 | 4.3691 | 4.3691 | 0.0 | 96.17 Neigh | 0.14564 | 0.14564 | 0.14564 | 0.0 | 3.21 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0118 | | | 0.26 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16716 ave 16716 max 16716 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: 929456 ave 929456 max 929456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929456 Ave neighs/atom = 317.43716 Neighbor list builds = 6 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148 0 -8667.0205 0 -8667.0205 3670.1581 49547.824 151 0 -8667.2518 0 -8667.2518 -7.4569415 49729.479 Loop time of 0.102092 on 1 procs for 3 steps with 2928 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 = -8667.02050930634 -8667.24787112518 -8667.25176801913 Force two-norm initial, final = 202.03712 0.61401149 Force max component initial, final = 146.38285 0.5017467 Final line search alpha, max atom move = 6.2221264e-05 3.1219314e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10051 | 0.10051 | 0.10051 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034033 | 0.00034033 | 0.00034033 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001245 | | | 1.22 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16700 ave 16700 max 16700 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: 929560 ave 929560 max 929560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929560 Ave neighs/atom = 317.47268 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8667.2518 0 -8667.2518 -7.4569415 Loop time of 4.91e-07 on 1 procs for 0 steps with 2928 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16700 ave 16700 max 16700 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: 929028 ave 929028 max 929028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929028 Ave neighs/atom = 317.29098 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 12.17 | 12.17 | 12.17 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 -8667.2518 -8667.2518 45.032104 156.24807 7.067682 -7.4569415 -7.4569415 -3.4102278 -2.7750946 -16.185502 2.6080621 1444.5337 Loop time of 7.81e-07 on 1 procs for 0 steps with 2928 atoms 512.2% 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 | | 7.81e-07 | | |100.00 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16700 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464514 ave 464514 max 464514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929028 ave 929028 max 929028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929028 Ave neighs/atom = 317.29098 Neighbor list builds = 0 Dangerous builds = 0 2928 -8667.25176801913 eV 2.60806212872706 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04