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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 -94.694245 0) to (54.671748 94.694245 8.5732141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.0663234 7.2443685 8.5732141 Created 1463 atoms using lattice units in orthogonal box = (0 -94.694245 0) to (54.671748 94.694245 8.5732141) create_atoms CPU = 0.001 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.0663234 7.2443685 8.5732141 Created 1465 atoms using lattice units in orthogonal box = (0 -94.694245 0) to (54.671748 94.694245 8.5732141) create_atoms CPU = 0.001 seconds 1465 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 51 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 2927 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_019208265157_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 51 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.327 | 5.327 | 5.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5488.257 0 -5488.257 14895.389 157 0 -5956.0804 0 -5956.0804 1294.5032 Loop time of 10.0939 on 1 procs for 157 steps with 2927 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 = -5488.25702069266 -5956.07457264597 -5956.08038547851 Force two-norm initial, final = 438.88835 0.14243823 Force max component initial, final = 95.997551 0.039731131 Final line search alpha, max atom move = 1 0.039731131 Iterations, force evaluations = 157 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 99.26 Neigh | 0.05268 | 0.05268 | 0.05268 | 0.0 | 0.52 Comm | 0.0096956 | 0.0096956 | 0.0096956 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01249 | | | 0.12 Nlocal: 2927 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 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: 158466 ave 158466 max 158466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158466 Ave neighs/atom = 54.139392 Neighbor list builds = 8 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 51 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.327 | 5.327 | 5.327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -5956.0804 0 -5956.0804 1294.5032 88768.771 161 0 -5956.2131 0 -5956.2131 -4.8291902 89005.53 Loop time of 0.273535 on 1 procs for 4 steps with 2927 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 = -5956.08038547851 -5956.21285624515 -5956.21306146417 Force two-norm initial, final = 129.52379 0.50870378 Force max component initial, final = 101.65772 0.3739544 Final line search alpha, max atom move = 0.00047616445 0.00017806379 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27217 | 0.27217 | 0.27217 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021663 | 0.00021663 | 0.00021663 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001153 | | | 0.42 Nlocal: 2927 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7791 ave 7791 max 7791 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: 158488 ave 158488 max 158488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158488 Ave neighs/atom = 54.146908 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 51 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5956.2131 0 -5956.2131 -4.8291902 Loop time of 1.092e-06 on 1 procs for 0 steps with 2927 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 2927 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7791 ave 7791 max 7791 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: 158426 ave 158426 max 158426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158426 Ave neighs/atom = 54.125726 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 51 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.584 | 5.584 | 5.584 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 -5956.2131 -5956.2131 54.664881 189.87902 8.57495 -4.8291902 -4.8291902 -4.4560933 -6.7489377 -3.2825396 3.1474378 2038.049 Loop time of 4.91e-07 on 1 procs for 0 steps with 2927 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: 2927 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7791 ave 7791 max 7791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79213 ave 79213 max 79213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158426 ave 158426 max 158426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158426 Ave neighs/atom = 54.125726 Neighbor list builds = 0 Dangerous builds = 0 2927 -5956.21306146417 eV 3.14743777517169 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10