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 = 3.6584030 3.6584030 3.6584030 Created orthogonal box = (0.0000000 -40.902189 0.0000000) to (20.037899 40.902189 8.9612207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3434397 4.9082627 5.9741471 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -40.902189 0.0000000) to (20.037899 40.902189 8.9612207) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3434397 4.9082627 5.9741471 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -40.902189 0.0000000) to (20.037899 40.902189 8.9612207) create_atoms CPU = 0.001 seconds 612 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 20 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1212 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_577453891941_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.496 | 5.496 | 5.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4232.4025 0 -4232.4025 133110.69 573 0 -4768.0248 0 -4768.0248 -36567.794 Loop time of 14.7272 on 1 procs for 573 steps with 1212 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 = -4232.40248885718 -4768.0215342495 -4768.02479028942 Force two-norm initial, final = 503.78884 0.36051106 Force max component initial, final = 74.932861 0.18058497 Final line search alpha, max atom move = 1.0000000 0.18058497 Iterations, force evaluations = 573 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.468 | 14.468 | 14.468 | 0.0 | 98.24 Neigh | 0.1412 | 0.1412 | 0.1412 | 0.0 | 0.96 Comm | 0.059837 | 0.059837 | 0.059837 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05795 | | | 0.39 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6518.00 ave 6518 max 6518 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: 252602.0 ave 252602 max 252602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252602 Ave neighs/atom = 208.41749 Neighbor list builds = 9 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 573 0 -4768.0248 0 -4768.0248 -36567.794 14689.124 620 0 -4790.2223 0 -4790.2223 -29.821168 14389.18 Loop time of 0.721316 on 1 procs for 47 steps with 1212 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 = -4768.02479028942 -4790.21878066471 -4790.22226927885 Force two-norm initial, final = 897.08663 5.4493641 Force max component initial, final = 801.84949 2.6229779 Final line search alpha, max atom move = 0.00020789926 0.00054531517 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65867 | 0.65867 | 0.65867 | 0.0 | 91.32 Neigh | 0.047146 | 0.047146 | 0.047146 | 0.0 | 6.54 Comm | 0.0027562 | 0.0027562 | 0.0027562 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01274 | | | 1.77 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6441.00 ave 6441 max 6441 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: 265330.0 ave 265330 max 265330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265330 Ave neighs/atom = 218.91914 Neighbor list builds = 3 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.632 | 5.632 | 5.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4790.2223 0 -4790.2223 -29.821168 Loop time of 1.641e-06 on 1 procs for 0 steps with 1212 atoms 121.9% 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 | | 1.641e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6425.00 ave 6425 max 6425 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: 265524.0 ave 265524 max 265524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265524 Ave neighs/atom = 219.07921 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.632 | 5.632 | 5.632 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 -4790.2223 -4790.2223 19.839988 78.271735 9.2659443 -29.821168 -29.821168 10.801058 201.72465 -301.98922 2.2331235 2424.622 Loop time of 2.047e-06 on 1 procs for 0 steps with 1212 atoms 195.4% 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 | | 2.047e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6425.00 ave 6425 max 6425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132762.0 ave 132762 max 132762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265524.0 ave 265524 max 265524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265524 Ave neighs/atom = 219.07921 Neighbor list builds = 0 Dangerous builds = 0 1212 -4790.22226927885 eV 2.23312345111924 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15