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 = 4.9493557 4.9493557 4.9493557 Created orthogonal box = (0 -58.561567 0) to (71.722978 58.561567 12.123396) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.1969118 7.5293443 8.082264 Created 1658 atoms using lattice units in orthogonal box = (0 -58.561567 0) to (71.722978 58.561567 12.123396) create_atoms CPU = 0.001 seconds 1658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.1969118 7.5293443 8.082264 Created 1682 atoms using lattice units in orthogonal box = (0 -58.561567 0) to (71.722978 58.561567 12.123396) create_atoms CPU = 0.001 seconds 1682 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 9.825618530419497 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3314 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_988703794028_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618530419497 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) = 6.534 | 6.534 | 6.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6625.5706 0 -6625.5706 -12.086467 90 0 -6674.4656 0 -6674.4656 -3743.4668 Loop time of 1.47211 on 1 procs for 90 steps with 3314 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6625.57061997569 -6674.45987501192 -6674.4655709769 Force two-norm initial, final = 26.065084 0.11155702 Force max component initial, final = 3.9517641 0.010216304 Final line search alpha, max atom move = 1 0.010216304 Iterations, force evaluations = 90 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4011 | 1.4011 | 1.4011 | 0.0 | 95.18 Neigh | 0.056995 | 0.056995 | 0.056995 | 0.0 | 3.87 Comm | 0.0060508 | 0.0060508 | 0.0060508 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007963 | | | 0.54 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 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: 441072 ave 441072 max 441072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441072 Ave neighs/atom = 133.09354 Neighbor list builds = 4 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618530419497 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.53 | 6.53 | 6.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -6674.4656 0 -6674.4656 -3743.4668 101841.62 94 0 -6675.5112 0 -6675.5112 106.93516 100937.26 Loop time of 0.0598377 on 1 procs for 4 steps with 3314 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6674.46557097687 -6675.50717236257 -6675.51123067638 Force two-norm initial, final = 412.3745 12.362783 Force max component initial, final = 243.68531 9.5974728 Final line search alpha, max atom move = 0.00011213842 0.0010762454 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058453 | 0.058453 | 0.058453 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019756 | 0.00019756 | 0.00019756 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001187 | | | 1.98 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9338 ave 9338 max 9338 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: 441796 ave 441796 max 441796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441796 Ave neighs/atom = 133.31201 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618530419497 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) = 6.787 | 6.787 | 6.787 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6675.5112 0 -6675.5112 106.93516 Loop time of 4.41e-07 on 1 procs for 0 steps with 3314 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 | | 4.41e-07 | | |100.00 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9443 ave 9443 max 9443 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: 443016 ave 443016 max 443016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443016 Ave neighs/atom = 133.68014 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618530419497 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) = 6.787 | 6.787 | 6.787 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 -6675.5112 -6675.5112 71.491775 116.72132 12.096096 106.93516 106.93516 106.16999 62.637902 151.99758 3.289283 4349.4218 Loop time of 4.81e-07 on 1 procs for 0 steps with 3314 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221508 ave 221508 max 221508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443016 ave 443016 max 443016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443016 Ave neighs/atom = 133.68014 Neighbor list builds = 0 Dangerous builds = 0 3314 -6675.51123067638 eV 3.2892830272079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01