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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -67.341565 0.0000000) to (38.879671 67.341565 6.0968188) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7363449 5.1518137 6.0968188 Created 1463 atoms using lattice units in orthogonal box = (0.0000000 -67.341565 0.0000000) to (38.879671 67.341565 6.0968188) create_atoms CPU = 0.003 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7363449 5.1518137 6.0968188 Created 1465 atoms using lattice units in orthogonal box = (0.0000000 -67.341565 0.0000000) to (38.879671 67.341565 6.0968188) create_atoms CPU = 0.003 seconds 1465 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 45 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 2923 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_444394830472_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.715 | 5.715 | 5.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11846.053 0 -11846.053 94208.617 34 0 -12944.258 0 -12944.258 8500.933 Loop time of 3.34449 on 1 procs for 34 steps with 2923 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11846.0533247259 -12944.2496590414 -12944.2577989186 Force two-norm initial, final = 4133.0202 3.6703390 Force max component initial, final = 1138.2591 2.2366170 Final line search alpha, max atom move = 0.046124447 0.10316272 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3288 | 3.3288 | 3.3288 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061119 | 0.0061119 | 0.0061119 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009545 | | | 0.29 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 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: 228010.0 ave 228010 max 228010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228010 Ave neighs/atom = 78.005474 Neighbor list builds = 0 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.721 | 5.721 | 5.721 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -12944.258 0 -12944.258 8500.933 31925.6 39 0 -12944.898 0 -12944.898 134.42502 32075.154 Loop time of 0.367093 on 1 procs for 5 steps with 2923 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12944.2577989186 -12944.896204899 -12944.8978524649 Force two-norm initial, final = 330.58322 7.2465859 Force max component initial, final = 287.60676 5.9147422 Final line search alpha, max atom move = 7.8120602e-05 0.00046206322 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36304 | 0.36304 | 0.36304 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003547 | | | 0.97 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 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: 227484.0 ave 227484 max 227484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227484 Ave neighs/atom = 77.825522 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.860 | 5.860 | 5.860 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12944.898 0 -12944.898 134.42502 Loop time of 2.325e-06 on 1 procs for 0 steps with 2923 atoms 172.0% 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 | | 2.325e-06 | | |100.00 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 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: 227334.0 ave 227334 max 227334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227334 Ave neighs/atom = 77.774205 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.860 | 5.860 | 5.860 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 -12944.898 -12944.898 38.912797 135.2237 6.0956983 134.42502 134.42502 -3.8243767 296.63136 110.46808 2.1462376 1130.2382 Loop time of 2.482e-06 on 1 procs for 0 steps with 2923 atoms 241.7% 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 | | 2.482e-06 | | |100.00 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113667.0 ave 113667 max 113667 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227334.0 ave 227334 max 227334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227334 Ave neighs/atom = 77.774205 Neighbor list builds = 0 Dangerous builds = 0 2923 -12944.8978524649 eV 2.14623760536652 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04