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 = 3.8848589 3.8848589 3.8848589 Created orthogonal box = (0 -61.178819 0) to (37.464223 61.178819 9.515922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0426165 5.9205309 6.343948 Created 1487 atoms using lattice units in orthogonal box = (0 -61.178819 0) to (37.464223 61.178819 9.515922) create_atoms CPU = 0.001 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0426165 5.9205309 6.343948 Created 1493 atoms using lattice units in orthogonal box = (0 -61.178819 0) to (37.464223 61.178819 9.515922) create_atoms CPU = 0.001 seconds 1493 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 11 34 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 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2964 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_114797992931_000#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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11444.307 0 -11444.307 3402.5654 74 0 -11566.242 0 -11566.242 -3278.4882 Loop time of 0.887888 on 1 procs for 74 steps with 2964 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 = -11444.3072116891 -11566.2316612049 -11566.2420406728 Force two-norm initial, final = 40.17536 0.39600983 Force max component initial, final = 6.2634788 0.038789623 Final line search alpha, max atom move = 1 0.038789623 Iterations, force evaluations = 74 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86669 | 0.86669 | 0.86669 | 0.0 | 97.61 Neigh | 0.011584 | 0.011584 | 0.011584 | 0.0 | 1.30 Comm | 0.004234 | 0.004234 | 0.004234 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005383 | | | 0.61 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8871 ave 8871 max 8871 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: 386968 ave 386968 max 386968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386968 Ave neighs/atom = 130.55601 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -11566.242 0 -11566.242 -3278.4882 43621.308 76 0 -11566.313 0 -11566.313 -3.3232716 43554.885 Loop time of 0.0335771 on 1 procs for 2 steps with 2964 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 = -11566.2420406728 -11566.310808919 -11566.3127217859 Force two-norm initial, final = 154.94913 0.423897 Force max component initial, final = 97.682731 0.13696213 Final line search alpha, max atom move = 0.00013466359 1.8443812e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032685 | 0.032685 | 0.032685 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015278 | 0.00015278 | 0.00015278 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007392 | | | 2.20 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8937 ave 8937 max 8937 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: 388734 ave 388734 max 388734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388734 Ave neighs/atom = 131.15182 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 6.332 | 6.332 | 6.332 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11566.313 0 -11566.313 -3.3232716 Loop time of 7.51e-07 on 1 procs for 0 steps with 2964 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8937 ave 8937 max 8937 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: 389008 ave 389008 max 389008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389008 Ave neighs/atom = 131.24426 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 6.332 | 6.332 | 6.332 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 -11566.313 -11566.313 37.453227 122.24829 9.5127226 -3.3232716 -3.3232716 -1.6414097 -5.033681 -3.294724 2.5110723 1292.1432 Loop time of 5.21e-07 on 1 procs for 0 steps with 2964 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8937 ave 8937 max 8937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194504 ave 194504 max 194504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389008 ave 389008 max 389008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389008 Ave neighs/atom = 131.24426 Neighbor list builds = 0 Dangerous builds = 0 2964 -11566.3127217859 eV 2.51107234984602 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01