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 = 3.5184747 3.5184747 3.5184747 Created orthogonal box = (0.0000000 -62.148653 0.0000000) to (35.881542 62.148653 6.0941769) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5202372 5.5774433 6.0941769 Created 1245 atoms using lattice units in orthogonal box = (0.0000000 -62.148653 0.0000000) to (35.881542 62.148653 6.0941769) create_atoms CPU = 0.008 seconds 1245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5202372 5.5774433 6.0941769 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -62.148653 0.0000000) to (35.881542 62.148653 6.0941769) create_atoms CPU = 0.007 seconds 1249 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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2494 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_922363340570_000#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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9748.2265 0 -9748.2265 108886.14 85 0 -10803.217 0 -10803.217 3361.2928 Loop time of 7.14764 on 1 procs for 85 steps with 2494 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 = -9748.22647662584 -10803.2074124161 -10803.2173201417 Force two-norm initial, final = 1870.0427 0.34990914 Force max component initial, final = 474.12453 0.083746558 Final line search alpha, max atom move = 1.0000000 0.083746558 Iterations, force evaluations = 85 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7258 | 6.7258 | 6.7258 | 0.0 | 94.10 Neigh | 0.33968 | 0.33968 | 0.33968 | 0.0 | 4.75 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03902 | | | 0.55 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12422.0 ave 12422 max 12422 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: 495916.0 ave 495916 max 495916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495916 Ave neighs/atom = 198.84362 Neighbor list builds = 5 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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -10803.217 0 -10803.217 3361.2928 27179.901 89 0 -10803.42 0 -10803.42 -30.902044 27228.574 Loop time of 0.359585 on 1 procs for 4 steps with 2494 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 = -10803.2173201417 -10803.4185739327 -10803.4195117748 Force two-norm initial, final = 142.22969 2.7457271 Force max component initial, final = 139.77765 2.3170586 Final line search alpha, max atom move = 9.1104627e-05 0.00021109476 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35126 | 0.35126 | 0.35126 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019055 | 0.0019055 | 0.0019055 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006415 | | | 1.78 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12417.0 ave 12417 max 12417 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: 495942.0 ave 495942 max 495942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495942 Ave neighs/atom = 198.85405 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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.065 | 7.065 | 7.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10803.42 0 -10803.42 -30.902044 Loop time of 6.616e-06 on 1 procs for 0 steps with 2494 atoms 166.3% 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 | | 6.616e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12417.0 ave 12417 max 12417 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: 495744.0 ave 495744 max 495744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495744 Ave neighs/atom = 198.77466 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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.065 | 7.065 | 7.065 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 -10803.42 -10803.42 35.86405 124.67478 6.0895745 -30.902044 -30.902044 -136.27328 -32.85446 76.421607 2.1786382 893.40964 Loop time of 7.518e-06 on 1 procs for 0 steps with 2494 atoms 239.4% 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 | | 7.518e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12417.0 ave 12417 max 12417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247872.0 ave 247872 max 247872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495744.0 ave 495744 max 495744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495744 Ave neighs/atom = 198.77466 Neighbor list builds = 0 Dangerous builds = 0 2494 -10803.4195117748 eV 2.17863822546046 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09