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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0.0000000 -44.965508 0.0000000) to (27.535637 44.965508 6.9940589) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4412318 4.3515007 4.6627059 Created 743 atoms using lattice units in orthogonal box = (0.0000000 -44.965508 0.0000000) to (27.535637 44.965508 6.9940589) create_atoms CPU = 0.001 seconds 743 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4412318 4.3515007 4.6627059 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -44.965508 0.0000000) to (27.535637 44.965508 6.9940589) create_atoms CPU = 0.001 seconds 749 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 = 7 22 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1488 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 = 7 22 2 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) = 5.941 | 5.941 | 5.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3185.662 0 -3185.662 349913.5 92 0 -5944.8512 0 -5944.8512 3315.0921 Loop time of 3.42982 on 1 procs for 92 steps with 1488 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3185.66202716211 -5944.84599690902 -5944.85119707264 Force two-norm initial, final = 4909.1336 0.29438257 Force max component initial, final = 861.56739 0.091536592 Final line search alpha, max atom move = 1.0000000 0.091536592 Iterations, force evaluations = 92 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3735 | 3.3735 | 3.3735 | 0.0 | 98.36 Neigh | 0.020517 | 0.020517 | 0.020517 | 0.0 | 0.60 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01631 | | | 0.48 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8410.00 ave 8410 max 8410 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: 337594.0 ave 337594 max 337594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337594 Ave neighs/atom = 226.87769 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.940 | 5.940 | 5.940 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -5944.8512 0 -5944.8512 3315.0921 17319.443 98 0 -5945.1646 0 -5945.1646 -51.013724 17353.542 Loop time of 0.16401 on 1 procs for 6 steps with 1488 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 = -5944.85119707267 -5945.16443929394 -5945.16455589067 Force two-norm initial, final = 118.80430 1.1224957 Force max component initial, final = 115.64851 0.68988178 Final line search alpha, max atom move = 0.00064483926 0.00044486286 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16026 | 0.16026 | 0.16026 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061533 | 0.00061533 | 0.00061533 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003139 | | | 1.91 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421.00 ave 8421 max 8421 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: 336110.0 ave 336110 max 336110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336110 Ave neighs/atom = 225.88038 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 = 7 22 2 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) = 6.078 | 6.078 | 6.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5945.1646 0 -5945.1646 -51.013724 Loop time of 2.07e-06 on 1 procs for 0 steps with 1488 atoms 193.2% 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 | | 2.07e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484.00 ave 8484 max 8484 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: 335356.0 ave 335356 max 335356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335356 Ave neighs/atom = 225.37366 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 = 7 22 2 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) = 6.078 | 6.078 | 6.078 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 -5945.1646 -5945.1646 27.513469 90.387803 6.9780318 -51.013724 -51.013724 -53.167237 -36.326129 -63.547807 2.233173 914.20848 Loop time of 2.377e-06 on 1 procs for 0 steps with 1488 atoms 210.3% 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 | | 2.377e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484.00 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167678.0 ave 167678 max 167678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335356.0 ave 335356 max 335356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335356 Ave neighs/atom = 225.37366 Neighbor list builds = 0 Dangerous builds = 0 1488 -5945.16455589067 eV 2.23317304158187 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04