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 = 3.9173715 3.9173715 3.9173715 Created orthogonal box = (0 -57.03779 0) to (28.518895 57.03779 3.9173715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8428313 4.8428313 3.9173715 Created 424 atoms using lattice units in orthogonal box = (0 -57.03779 0) to (28.518895 57.03779 3.9173715) create_atoms CPU = 0.000 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8428313 4.8428313 3.9173715 Created 426 atoms using lattice units in orthogonal box = (0 -57.03779 0) to (28.518895 57.03779 3.9173715) create_atoms CPU = 0.000 seconds 426 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 850 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_793141037706_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4427.8623 0 -4427.8623 125343.16 27 0 -4882.553 0 -4882.553 23353.557 Loop time of 0.738201 on 1 procs for 27 steps with 850 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4427.86227413495 -4882.54853482182 -4882.55302344284 Force two-norm initial, final = 1049.1606 0.33691069 Force max component initial, final = 360.97645 0.071299975 Final line search alpha, max atom move = 1 0.071299975 Iterations, force evaluations = 27 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73648 | 0.73648 | 0.73648 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010399 | 0.0010399 | 0.0010399 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006838 | | | 0.09 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680 ave 6680 max 6680 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: 119348 ave 119348 max 119348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119348 Ave neighs/atom = 140.40941 Neighbor list builds = 0 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -4882.553 0 -4882.553 23353.557 12744.422 37 0 -4883.5982 0 -4883.5982 -2.9258759 12845.896 Loop time of 0.222874 on 1 procs for 10 steps with 850 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 = -4882.55302344284 -4883.59407658007 -4883.59823207086 Force two-norm initial, final = 331.50352 0.98096429 Force max component initial, final = 250.92021 0.48764279 Final line search alpha, max atom move = 6.5085814e-05 3.1738628e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21787 | 0.21787 | 0.21787 | 0.0 | 97.75 Neigh | 0.0033229 | 0.0033229 | 0.0033229 | 0.0 | 1.49 Comm | 0.00039314 | 0.00039314 | 0.00039314 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001292 | | | 0.58 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680 ave 6680 max 6680 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: 118392 ave 118392 max 118392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118392 Ave neighs/atom = 139.28471 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.191 | 5.191 | 5.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4883.5982 0 -4883.5982 -2.9258759 Loop time of 5.51e-07 on 1 procs for 0 steps with 850 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680 ave 6680 max 6680 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: 118392 ave 118392 max 118392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118392 Ave neighs/atom = 139.28471 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.191 | 5.191 | 5.191 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 -4883.5982 -4883.5982 28.506026 115.12252 3.91442 -2.9258759 -2.9258759 60.792745 -13.21626 -56.354113 2.4298271 442.01773 Loop time of 5.31e-07 on 1 procs for 0 steps with 850 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6680 ave 6680 max 6680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59196 ave 59196 max 59196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118392 ave 118392 max 118392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118392 Ave neighs/atom = 139.28471 Neighbor list builds = 0 Dangerous builds = 0 850 -4883.59823207086 eV 2.42982708998614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01