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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -61.862207 0.0000000) to (30.929293 61.862207 3.6200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6605784 4.6605784 3.6200000 Created 585 atoms using lattice units in orthogonal box = (0.0000000 -61.862207 0.0000000) to (30.929293 61.862207 3.6200000) create_atoms CPU = 0.003 seconds 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6605784 4.6605784 3.6200000 Created 585 atoms using lattice units in orthogonal box = (0.0000000 -61.862207 0.0000000) to (30.929293 61.862207 3.6200000) create_atoms CPU = 0.002 seconds 585 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 = 11 42 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1159 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_313717476091_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 = 11 42 2 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4069.7673 0 -4069.7673 935.86139 13 0 -4083.7427 0 -4083.7427 -1609.5833 Loop time of 1.15088 on 1 procs for 13 steps with 1159 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 = -4069.76727570911 -4083.74269308068 -4083.74269948732 Force two-norm initial, final = 30.090850 1.5064103 Force max component initial, final = 10.028031 0.88952192 Final line search alpha, max atom move = 0.096143899 0.085522106 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037049 | 0.0037049 | 0.0037049 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003446 | | | 0.30 Nlocal: 1159.00 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772.00 ave 6772 max 6772 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: 89658.0 ave 89658 max 89658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89658 Ave neighs/atom = 77.358067 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 = 11 42 2 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -4083.7427 0 -4083.7427 -1609.5833 13852.685 15 0 -4083.7663 0 -4083.7663 775.41115 13828.413 Loop time of 0.193821 on 1 procs for 2 steps with 1159 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 = -4083.74269948732 -4083.76306069581 -4083.76632489892 Force two-norm initial, final = 31.958048 1.6673293 Force max component initial, final = 25.950313 0.85872891 Final line search alpha, max atom move = 0.00025498637 0.00021896416 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1914 | 0.1914 | 0.1914 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054803 | 0.00054803 | 0.00054803 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00187 | | | 0.96 Nlocal: 1159.00 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767.00 ave 6767 max 6767 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: 89634.0 ave 89634 max 89634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89634 Ave neighs/atom = 77.337360 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 = 11 42 2 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) = 4.777 | 4.777 | 4.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4083.7663 0 -4083.7663 775.41115 Loop time of 6.505e-06 on 1 procs for 0 steps with 1159 atoms 169.1% 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 | | 6.505e-06 | | |100.00 Nlocal: 1159.00 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767.00 ave 6767 max 6767 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: 89634.0 ave 89634 max 89634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89634 Ave neighs/atom = 77.337360 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 = 11 42 2 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) = 4.777 | 4.777 | 4.777 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 -4083.7663 -4083.7663 30.931053 123.72441 3.6134514 775.41115 775.41115 -86.274745 2428.3977 -15.889494 2.3211804 543.20327 Loop time of 6.786e-06 on 1 procs for 0 steps with 1159 atoms 280.0% 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 | | 6.786e-06 | | |100.00 Nlocal: 1159.00 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767.00 ave 6767 max 6767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44817.0 ave 44817 max 44817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89634.0 ave 89634 max 89634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89634 Ave neighs/atom = 77.337360 Neighbor list builds = 0 Dangerous builds = 0 1159 -4083.76632489892 eV 2.32118039020294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01