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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -57.602598 0.0000000) to (40.731187 57.602598 5.7035070) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3892059 5.0825821 5.7035070 Created 815 atoms using lattice units in orthogonal box = (0.0000000 -57.602598 0.0000000) to (40.731187 57.602598 5.7035070) create_atoms CPU = 0.002 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3892059 5.0825821 5.7035070 Created 823 atoms using lattice units in orthogonal box = (0.0000000 -57.602598 0.0000000) to (40.731187 57.602598 5.7035070) create_atoms CPU = 0.002 seconds 823 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1638 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_140175748626_004#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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.06 | 13.06 | 13.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4264.6267 0 -4264.6267 34091.227 189 0 -4767.4598 0 -4767.4598 4759.092 Loop time of 18.3297 on 1 procs for 189 steps with 1638 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 = -4264.62670760868 -4767.45522728142 -4767.45977234636 Force two-norm initial, final = 398.34456 0.21759231 Force max component initial, final = 108.35507 0.025772191 Final line search alpha, max atom move = 1.0000000 0.025772191 Iterations, force evaluations = 189 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.875 | 17.875 | 17.875 | 0.0 | 97.52 Neigh | 0.32868 | 0.32868 | 0.32868 | 0.0 | 1.79 Comm | 0.08513 | 0.08513 | 0.08513 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04124 | | | 0.22 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18594.0 ave 18594 max 18594 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: 1.09251e+06 ave 1.09251e+06 max 1.09251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1092508 Ave neighs/atom = 666.97680 Neighbor list builds = 6 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.05 | 13.05 | 13.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -4767.4598 0 -4767.4598 4759.092 26763.39 199 0 -4767.9984 0 -4767.9984 -38.112476 26931.162 Loop time of 0.68893 on 1 procs for 10 steps with 1638 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4767.45977234635 -4767.99836494078 -4767.99841470492 Force two-norm initial, final = 155.51176 1.2426933 Force max component initial, final = 127.03068 0.76391906 Final line search alpha, max atom move = 0.0012057187 0.00092107146 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62402 | 0.62402 | 0.62402 | 0.0 | 90.58 Neigh | 0.054412 | 0.054412 | 0.054412 | 0.0 | 7.90 Comm | 0.0022618 | 0.0022618 | 0.0022618 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008237 | | | 1.20 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18484.0 ave 18484 max 18484 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: 1.08808e+06 ave 1.08808e+06 max 1.08808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088078 Ave neighs/atom = 664.27228 Neighbor list builds = 1 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.57 | 12.57 | 12.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4767.9984 0 -4767.9984 -38.112476 Loop time of 2.733e-06 on 1 procs for 0 steps with 1638 atoms 182.9% 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 | | 2.733e-06 | | |100.00 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18484.0 ave 18484 max 18484 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: 1.08803e+06 ave 1.08803e+06 max 1.08803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088026 Ave neighs/atom = 664.24054 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.57 | 12.57 | 12.57 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 -4767.9984 -4767.9984 40.615028 116.25195 5.7038499 -38.112476 -38.112476 -45.31712 -27.218917 -41.80139 2.6564202 1413.2278 Loop time of 2.922e-06 on 1 procs for 0 steps with 1638 atoms 273.8% 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 | | 2.922e-06 | | |100.00 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18484.0 ave 18484 max 18484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544013.0 ave 544013 max 544013 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08803e+06 ave 1.08803e+06 max 1.08803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088026 Ave neighs/atom = 664.24054 Neighbor list builds = 0 Dangerous builds = 0 1638 -4767.99841470492 eV 2.65642016340061 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19