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 = 4.956558 4.956558 4.956558 Created orthogonal box = (0 -59.890318 0) to (73.35036 59.890318 12.141038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0335962 7.3837378 8.0940253 Created 1747 atoms using lattice units in orthogonal box = (0 -59.890318 0) to (73.35036 59.890318 12.141038) create_atoms CPU = 0.001 seconds 1747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0335962 7.3837378 8.0940253 Created 1753 atoms using lattice units in orthogonal box = (0 -59.890318 0) to (73.35036 59.890318 12.141038) create_atoms CPU = 0.001 seconds 1753 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 15 24 3 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 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 3493 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_534638645497_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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5827.6034 0 -5827.6034 16921.801 97 0 -6654.0937 0 -6654.0937 928.32268 Loop time of 1.17155 on 1 procs for 97 steps with 3493 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 = -5827.60335230273 -6654.0875229624 -6654.0937367172 Force two-norm initial, final = 620.00126 0.21878923 Force max component initial, final = 118.2573 0.032537597 Final line search alpha, max atom move = 1 0.032537597 Iterations, force evaluations = 97 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 89.26 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 9.59 Comm | 0.0054993 | 0.0054993 | 0.0054993 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007948 | | | 0.68 Nlocal: 3493 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10428 ave 10428 max 10428 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: 488286 ave 488286 max 488286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488286 Ave neighs/atom = 139.78987 Neighbor list builds = 7 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -6654.0937 0 -6654.0937 928.32268 106670.59 104 0 -6654.866 0 -6654.866 -13.601035 106902.34 Loop time of 0.074994 on 1 procs for 7 steps with 3493 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 = -6654.0937367172 -6654.86155815746 -6654.86598581313 Force two-norm initial, final = 226.68584 1.6549432 Force max component initial, final = 224.20442 0.95768592 Final line search alpha, max atom move = 8.0465205e-05 7.7060394e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07292 | 0.07292 | 0.07292 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031735 | 0.00031735 | 0.00031735 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001756 | | | 2.34 Nlocal: 3493 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10428 ave 10428 max 10428 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: 488148 ave 488148 max 488148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488148 Ave neighs/atom = 139.75036 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.836 | 6.836 | 6.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6654.866 0 -6654.866 -13.601035 Loop time of 6.72e-07 on 1 procs for 0 steps with 3493 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 3493 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10438 ave 10438 max 10438 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: 487796 ave 487796 max 487796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487796 Ave neighs/atom = 139.64958 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.836 | 6.836 | 6.836 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 -6654.866 -6654.866 73.127156 120.55365 12.126295 -13.601035 -13.601035 -13.246859 -13.220556 -14.33569 3.1319513 2958.0656 Loop time of 4.91e-07 on 1 procs for 0 steps with 3493 atoms 407.3% 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 | | 4.91e-07 | | |100.00 Nlocal: 3493 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10438 ave 10438 max 10438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243898 ave 243898 max 243898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487796 ave 487796 max 487796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487796 Ave neighs/atom = 139.64958 Neighbor list builds = 0 Dangerous builds = 0 3493 -6654.86598581313 eV 3.13195128508049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01