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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -34.644560 0.0000000) to (42.427236 34.644560 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0683651 4.2708937 4.6817374 Created 879 atoms using lattice units in orthogonal box = (0.0000000 -34.644560 0.0000000) to (42.427236 34.644560 7.0226061) create_atoms CPU = 0.001 seconds 879 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0683651 4.2708937 4.6817374 Created 879 atoms using lattice units in orthogonal box = (0.0000000 -34.644560 0.0000000) to (42.427236 34.644560 7.0226061) create_atoms CPU = 0.001 seconds 879 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 19 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 1737 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6832.7989 0 -6832.7989 10771.205 645 0 -6991.8136 0 -6991.8136 -75541.342 Loop time of 15.4274 on 1 procs for 645 steps with 1737 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 = -6832.79890017354 -6991.80774374487 -6991.81358944455 Force two-norm initial, final = 70.575488 0.31284569 Force max component initial, final = 9.1245200 0.076028302 Final line search alpha, max atom move = 1.0000000 0.076028302 Iterations, force evaluations = 645 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.195 | 15.195 | 15.195 | 0.0 | 98.49 Neigh | 0.064979 | 0.064979 | 0.064979 | 0.0 | 0.42 Comm | 0.080092 | 0.080092 | 0.080092 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0872 | | | 0.57 Nlocal: 1737.00 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7365.00 ave 7365 max 7365 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: 268906.0 ave 268906 max 268906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268906 Ave neighs/atom = 154.81059 Neighbor list builds = 4 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 645 0 -6991.8136 0 -6991.8136 -75541.342 20644.678 687 0 -7026.1513 0 -7026.1513 -9986.2501 19327.137 Loop time of 0.61646 on 1 procs for 42 steps with 1737 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 = -6991.81358944455 -7026.14567980598 -7026.15131833846 Force two-norm initial, final = 1476.0500 15.834126 Force max component initial, final = 1109.9961 12.165345 Final line search alpha, max atom move = 0.00016822897 0.0020465634 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57876 | 0.57876 | 0.57876 | 0.0 | 93.88 Neigh | 0.017713 | 0.017713 | 0.017713 | 0.0 | 2.87 Comm | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01709 | | | 2.77 Nlocal: 1737.00 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633.00 ave 7633 max 7633 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: 279430.0 ave 279430 max 279430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279430 Ave neighs/atom = 160.86931 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7026.1513 0 -7026.1513 -9986.2501 Loop time of 2.415e-06 on 1 procs for 0 steps with 1737 atoms 165.6% 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 | | 2.415e-06 | | |100.00 Nlocal: 1737.00 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674.00 ave 7674 max 7674 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: 282202.0 ave 282202 max 282202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282202 Ave neighs/atom = 162.46517 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.701 | 5.701 | 5.701 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 -7026.1513 -7026.1513 41.108509 69.289121 6.7853263 -9986.2501 -9986.2501 406.19346 -31339.349 974.40544 2.2135534 8744.3494 Loop time of 2.861e-06 on 1 procs for 0 steps with 1737 atoms 279.6% 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 | | 2.861e-06 | | |100.00 Nlocal: 1737.00 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674.00 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141101.0 ave 141101 max 141101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282202.0 ave 282202 max 282202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282202 Ave neighs/atom = 162.46517 Neighbor list builds = 0 Dangerous builds = 0 1737 -7026.15131833846 eV 2.21355342974807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16