LAMMPS (30 Jul 2021) 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 = 3.5200001 3.5200001 3.5200001 Created orthogonal box = (0.0000000 -46.164368 0.0000000) to (32.643138 46.164368 4.9780318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0731419 5.9047447 4.9780318 Created 685 atoms using lattice units in orthogonal box = (0.0000000 -46.164368 0.0000000) to (32.643138 46.164368 4.9780318) create_atoms CPU = 0.005 seconds 685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0731419 5.9047447 4.9780318 Created 693 atoms using lattice units in orthogonal box = (0.0000000 -46.164368 0.0000000) to (32.643138 46.164368 4.9780318) create_atoms CPU = 0.005 seconds 693 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 8 23 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1376 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_751354403791_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.891 | 5.891 | 5.891 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6034.1784 0 -6034.1784 5267.1364 57 0 -6101.7049 0 -6101.7049 5702.1839 Loop time of 3.5944 on 1 procs for 57 steps with 1376 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6034.17842092121 -6101.69900285576 -6101.70493680407 Force two-norm initial, final = 28.050109 0.25972241 Force max component initial, final = 4.4902769 0.035432865 Final line search alpha, max atom move = 1.0000000 0.035432865 Iterations, force evaluations = 57 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5122 | 3.5122 | 3.5122 | 0.0 | 97.71 Neigh | 0.041158 | 0.041158 | 0.041158 | 0.0 | 1.15 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0182 | | | 0.51 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584.00 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302362.0 ave 302362 max 302362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302362 Ave neighs/atom = 219.73983 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.901 | 5.901 | 5.901 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -6101.7049 0 -6101.7049 5702.1839 15003.288 60 0 -6101.8057 0 -6101.8057 1.3461154 15051.592 Loop time of 0.199015 on 1 procs for 3 steps with 1376 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6101.70493680407 -6101.80352152717 -6101.80572233183 Force two-norm initial, final = 95.909729 0.94501816 Force max component initial, final = 73.740665 0.65036607 Final line search alpha, max atom move = 0.00014024162 9.1208392e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19403 | 0.19403 | 0.19403 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012893 | 0.0012893 | 0.0012893 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003693 | | | 1.86 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9631.00 ave 9631 max 9631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305218.0 ave 305218 max 305218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305218 Ave neighs/atom = 221.81541 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.039 | 6.039 | 6.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6101.8057 0 -6101.8057 1.3461154 Loop time of 6.415e-06 on 1 procs for 0 steps with 1376 atoms 187.1% 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 | | 6.415e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9631.00 ave 9631 max 9631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304930.0 ave 304930 max 304930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304930 Ave neighs/atom = 221.60610 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.039 | 6.039 | 6.039 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 -6101.8057 -6101.8057 32.65887 92.51725 4.9814818 1.3461154 1.3461154 66.718497 6.5964695 -69.276621 2.2917149 930.02009 Loop time of 7.307e-06 on 1 procs for 0 steps with 1376 atoms 287.4% 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 | | 7.307e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9631.00 ave 9631 max 9631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152465.0 ave 152465 max 152465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304930.0 ave 304930 max 304930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304930 Ave neighs/atom = 221.60610 Neighbor list builds = 0 Dangerous builds = 0 1376 -6070.78182547804 eV 2.2917148921542 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04