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 = 4.0899742 4.0899742 4.0899742 Created orthogonal box = (0 -61.757256 0) to (43.668975 61.757256 5.784097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8951012 5.9590335 5.784097 Created 912 atoms using lattice units in orthogonal box = (0 -61.757256 0) to (43.668975 61.757256 5.784097) create_atoms CPU = 0.001 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8951012 5.9590335 5.784097 Created 916 atoms using lattice units in orthogonal box = (0 -61.757256 0) to (43.668975 61.757256 5.784097) create_atoms CPU = 0.001 seconds 916 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 = 11 31 2 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 4 atoms, new total = 1824 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_104806802344_005#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 = 11 31 2 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) = 5.568 | 5.568 | 5.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4810.9455 0 -4810.9455 20872.266 91 0 -5185.175 0 -5185.175 2564.3402 Loop time of 0.88654 on 1 procs for 91 steps with 1824 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 = -4810.94547264993 -5185.17087713441 -5185.17503922574 Force two-norm initial, final = 243.60148 0.21157215 Force max component initial, final = 32.49208 0.03905416 Final line search alpha, max atom move = 1 0.03905416 Iterations, force evaluations = 91 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86953 | 0.86953 | 0.86953 | 0.0 | 98.08 Neigh | 0.0071167 | 0.0071167 | 0.0071167 | 0.0 | 0.80 Comm | 0.0054407 | 0.0054407 | 0.0054407 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004457 | | | 0.50 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8734 ave 8734 max 8734 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: 242352 ave 242352 max 242352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242352 Ave neighs/atom = 132.86842 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 31 2 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -5185.175 0 -5185.175 2564.3402 31197.985 95 0 -5185.2833 0 -5185.2833 24.318393 31272.944 Loop time of 0.0387398 on 1 procs for 4 steps with 1824 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5185.17503922572 -5185.28089239877 -5185.28330353941 Force two-norm initial, final = 92.47821 1.6294701 Force max component initial, final = 76.648758 1.5850813 Final line search alpha, max atom move = 5.1371618e-05 8.142819e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037316 | 0.037316 | 0.037316 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027289 | 0.00027289 | 0.00027289 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001151 | | | 2.97 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 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: 242816 ave 242816 max 242816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242816 Ave neighs/atom = 133.12281 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 = 11 31 2 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) = 5.803 | 5.803 | 5.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5185.2833 0 -5185.2833 24.318393 Loop time of 7.41e-07 on 1 procs for 0 steps with 1824 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 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: 242744 ave 242744 max 242744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242744 Ave neighs/atom = 133.08333 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 = 11 31 2 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) = 5.803 | 5.803 | 5.803 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 -5185.2833 -5185.2833 43.651921 123.91423 5.7815492 24.318393 24.318393 81.175225 4.0038018 -12.223848 2.7169724 962.9201 Loop time of 5.41e-07 on 1 procs for 0 steps with 1824 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121372 ave 121372 max 121372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242744 ave 242744 max 242744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242744 Ave neighs/atom = 133.08333 Neighbor list builds = 0 Dangerous builds = 0 1824 -5185.27262566101 eV 2.71697238853687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01