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 = 4.0320827 4.0320827 4.0320827 Created orthogonal box = (0.0000000 -79.831165 0.0000000) to (48.886405 79.831165 9.8765453) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6535298 5.7022261 6.5843635 Created 2351 atoms using lattice units in orthogonal box = (0.0000000 -79.831165 0.0000000) to (48.886405 79.831165 9.8765453) create_atoms CPU = 0.003 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6535298 5.7022261 6.5843635 Created 2357 atoms using lattice units in orthogonal box = (0.0000000 -79.831165 0.0000000) to (48.886405 79.831165 9.8765453) create_atoms CPU = 0.003 seconds 2357 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 13 43 3 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 7.5580544182181 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_324507536345_003#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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 13 43 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5580544182181 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) = 11.34 | 11.34 | 11.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15504.549 0 -15504.549 11209.228 89 0 -15790.022 0 -15790.022 3510.9576 Loop time of 6.12225 on 1 procs for 89 steps with 4708 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15504.5489312226 -15790.0066094812 -15790.0216453502 Force two-norm initial, final = 140.46712 0.35263853 Force max component initial, final = 18.463772 0.097910512 Final line search alpha, max atom move = 0.48396284 0.047385050 Iterations, force evaluations = 89 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9296 | 5.9296 | 5.9296 | 0.0 | 96.85 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 2.02 Comm | 0.026987 | 0.026987 | 0.026987 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04195 | | | 0.69 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12139.0 ave 12139 max 12139 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: 594786.0 ave 594786 max 594786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594786 Ave neighs/atom = 126.33517 Neighbor list builds = 3 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 13 43 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5580544182181 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.34 | 11.34 | 11.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -15790.022 0 -15790.022 3510.9576 77089.569 95 0 -15790.701 0 -15790.701 -12.740719 77423.153 Loop time of 0.289736 on 1 procs for 6 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 = -15790.0216453502 -15790.7003778811 -15790.7006257583 Force two-norm initial, final = 324.76042 2.4271981 Force max component initial, final = 280.70344 2.2974925 Final line search alpha, max atom move = 0.00018974937 0.00043594775 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28372 | 0.28372 | 0.28372 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077585 | 0.00077585 | 0.00077585 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005237 | | | 1.81 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12133.0 ave 12133 max 12133 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: 607396.0 ave 607396 max 607396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607396 Ave neighs/atom = 129.01359 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 13 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5580544182181 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) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15790.701 0 -15790.701 -12.740719 Loop time of 1.863e-06 on 1 procs for 0 steps with 4708 atoms 214.7% 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 | | 1.863e-06 | | |100.00 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12135.0 ave 12135 max 12135 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: 598062.0 ave 598062 max 598062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598062 Ave neighs/atom = 127.03101 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 13 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5580544182181 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) = 10.85 | 10.85 | 10.85 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 -15790.701 -15790.701 48.897923 160.46905 9.8670913 -12.740719 -12.740719 -47.554971 11.916252 -2.5834391 2.5501705 2401.7516 Loop time of 2.338e-06 on 1 procs for 0 steps with 4708 atoms 256.6% 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 | | 2.338e-06 | | |100.00 Nlocal: 4708.00 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12135.0 ave 12135 max 12135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299031.0 ave 299031 max 299031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598062.0 ave 598062 max 598062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598062 Ave neighs/atom = 127.03101 Neighbor list builds = 0 Dangerous builds = 0 4708 -15790.7006257583 eV 2.55017049694992 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07