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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -80.185628 0.0000000) to (49.103469 80.185628 9.9203987) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6786324 5.7275449 6.6135992 Created 2351 atoms using lattice units in orthogonal box = (0.0000000 -80.185628 0.0000000) to (49.103469 80.185628 9.9203987) create_atoms CPU = 0.003 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6786324 5.7275449 6.6135992 Created 2357 atoms using lattice units in orthogonal box = (0.0000000 -80.185628 0.0000000) to (49.103469 80.185628 9.9203987) create_atoms CPU = 0.003 seconds 2357 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 = 17 54 4 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 0 atoms, new total = 4708 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_022920256108_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 = 17 54 4 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) = 5.739 | 5.739 | 5.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15511.025 0 -15511.025 9212.8608 36 0 -15748.492 0 -15748.492 3536.2616 Loop time of 4.66015 on 1 procs for 36 steps with 4708 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 = -15511.0245134109 -15748.4766566912 -15748.492224683 Force two-norm initial, final = 219.14670 1.6091125 Force max component initial, final = 40.733849 0.31849762 Final line search alpha, max atom move = 0.26065736 0.083018748 Iterations, force evaluations = 36 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6372 | 4.6372 | 4.6372 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076388 | 0.0076388 | 0.0076388 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0153 | | | 0.33 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8943.00 ave 8943 max 8943 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: 254374.0 ave 254374 max 254374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254374 Ave neighs/atom = 54.030161 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 = 17 54 4 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.739 | 5.739 | 5.739 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -15748.492 0 -15748.492 3536.2616 78121.007 45 0 -15749.743 0 -15749.743 39.785126 78532.169 Loop time of 0.772749 on 1 procs for 9 steps with 4708 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 = -15748.492224683 -15749.7397842059 -15749.7433256067 Force two-norm initial, final = 360.87468 3.7847129 Force max component initial, final = 337.47965 2.2815732 Final line search alpha, max atom move = 0.00011072108 0.00025261824 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74066 | 0.74066 | 0.74066 | 0.0 | 95.85 Neigh | 0.023009 | 0.023009 | 0.023009 | 0.0 | 2.98 Comm | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00793 | | | 1.03 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8926.00 ave 8926 max 8926 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: 252934.0 ave 252934 max 252934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252934 Ave neighs/atom = 53.724299 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 17 54 4 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) = 5.877 | 5.877 | 5.877 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15749.743 0 -15749.743 39.785126 Loop time of 2.071e-06 on 1 procs for 0 steps with 4708 atoms 193.1% 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 | | 2.071e-06 | | |100.00 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8926.00 ave 8926 max 8926 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: 252934.0 ave 252934 max 252934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252934 Ave neighs/atom = 53.724299 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 = 17 54 4 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) = 5.877 | 5.877 | 5.877 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 -15749.743 -15749.743 49.013587 161.7178 9.9077099 39.785126 39.785126 34.718728 38.148602 46.488049 2.5070004 2122.1719 Loop time of 2.305e-06 on 1 procs for 0 steps with 4708 atoms 260.3% 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 | | 2.305e-06 | | |100.00 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8926.00 ave 8926 max 8926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126467.0 ave 126467 max 126467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252934.0 ave 252934 max 252934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252934 Ave neighs/atom = 53.724299 Neighbor list builds = 0 Dangerous builds = 0 4708 -15749.7433256067 eV 2.50700041595492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06