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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0 -36.287279 0) to (8.5529936 36.287279 4.0319198) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7516631 4.0319198 4.0319198 Created 108 atoms using lattice units in orthogonal box = (0 -36.287279 0) to (8.5529936 36.287279 4.0319198) create_atoms CPU = 0.002 seconds 108 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7516631 4.0319198 4.0319198 Created 110 atoms using lattice units in orthogonal box = (0 -36.287279 0) to (8.5529936 36.287279 4.0319198) create_atoms CPU = 0.001 seconds 110 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 23 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 218 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_075279800195_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 119.16015 0 119.16015 845212.47 53 0 -926.37038 0 -926.37038 28260.647 Loop time of 1.31127 on 1 procs for 53 steps with 218 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 = 119.1601473817 -926.369583468702 -926.37038045269 Force two-norm initial, final = 3107.5567 0.12026921 Force max component initial, final = 897.52425 0.024870264 Final line search alpha, max atom move = 1 0.024870264 Iterations, force evaluations = 53 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 98.91 Neigh | 0.0038888 | 0.0038888 | 0.0038888 | 0.0 | 0.30 Comm | 0.0055639 | 0.0055639 | 0.0055639 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004811 | | | 0.37 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2670 ave 2670 max 2670 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: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 109.81651 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -926.37038 0 -926.37038 28260.647 2502.7325 72 0 -926.8919 0 -926.8919 -13.377147 2542.3985 Loop time of 0.340672 on 1 procs for 19 steps with 218 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 = -926.37038045269 -926.891848222983 -926.891899701442 Force two-norm initial, final = 81.177161 0.27385395 Force max component initial, final = 66.398062 0.12027965 Final line search alpha, max atom move = 0.002592946 0.00031187865 Iterations, force evaluations = 19 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3308 | 0.3308 | 0.3308 | 0.0 | 97.10 Neigh | 0.0038407 | 0.0038407 | 0.0038407 | 0.0 | 1.13 Comm | 0.0014655 | 0.0014655 | 0.0014655 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004562 | | | 1.34 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2670 ave 2670 max 2670 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: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 109.83486 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.583 | 4.583 | 4.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -926.8919 0 -926.8919 -13.377147 Loop time of 6.174e-06 on 1 procs for 0 steps with 218 atoms 226.8% 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 | | 6.174e-06 | | |100.00 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2670 ave 2670 max 2670 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: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 109.83486 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.583 | 4.583 | 4.583 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 -926.8919 -926.8919 8.5554504 73.764339 4.0286013 -13.377147 -13.377147 33.756588 1.847786 -75.735815 2.3289439 166.55143 Loop time of 6.385e-06 on 1 procs for 0 steps with 218 atoms 234.9% 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 | | 6.385e-06 | | |100.00 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2670 ave 2670 max 2670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11972 ave 11972 max 11972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 109.83486 Neighbor list builds = 0 Dangerous builds = 0 218 -926.891899701442 eV 2.32894394889725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02