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 = 4.0737181 4.0737181 4.0737181 Created orthogonal box = (0.0000000 -49.222923 0.0000000) to (60.285523 49.222923 9.9785308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7808036 6.0685796 6.6523539 Created 1747 atoms using lattice units in orthogonal box = (0.0000000 -49.222923 0.0000000) to (60.285523 49.222923 9.9785308) create_atoms CPU = 0.003 seconds 1747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7808036 6.0685796 6.6523539 Created 1753 atoms using lattice units in orthogonal box = (0.0000000 -49.222923 0.0000000) to (60.285523 49.222923 9.9785308) create_atoms CPU = 0.002 seconds 1753 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 22 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3500 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_128037485276_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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.812 | 7.812 | 7.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10328.911 0 -10328.911 70881.929 73 0 -10713.722 0 -10713.722 1621.9748 Loop time of 8.81583 on 1 procs for 73 steps with 3500 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10328.9112794904 -10713.7122188755 -10713.7223847023 Force two-norm initial, final = 442.74049 0.26004969 Force max component initial, final = 151.02307 0.035291173 Final line search alpha, max atom move = 1.0000000 0.035291173 Iterations, force evaluations = 73 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.592 | 8.592 | 8.592 | 0.0 | 97.46 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.84 Comm | 0.026467 | 0.026467 | 0.026467 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.035 | | | 0.40 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12027.0 ave 12027 max 12027 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: 695234.0 ave 695234 max 695234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695234 Ave neighs/atom = 198.63829 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.825 | 7.825 | 7.825 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -10713.722 0 -10713.722 1621.9748 59221.177 78 0 -10713.992 0 -10713.992 -69.074367 59422.056 Loop time of 0.569677 on 1 procs for 5 steps with 3500 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 = -10713.7223847023 -10713.9904806483 -10713.9919194975 Force two-norm initial, final = 130.62400 4.8763455 Force max component initial, final = 118.11627 3.5694472 Final line search alpha, max atom move = 0.00012674080 0.00045239458 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56116 | 0.56116 | 0.56116 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007267 | | | 1.28 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12324.0 ave 12324 max 12324 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: 695666.0 ave 695666 max 695666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695666 Ave neighs/atom = 198.76171 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.963 | 7.963 | 7.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10713.992 0 -10713.992 -69.074367 Loop time of 3.42e-06 on 1 procs for 0 steps with 3500 atoms 146.2% 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 | | 3.42e-06 | | |100.00 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12335.0 ave 12335 max 12335 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: 694976.0 ave 694976 max 694976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694976 Ave neighs/atom = 198.56457 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.963 | 7.963 | 7.963 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 -10713.992 -10713.992 60.332025 98.872604 9.9614785 -69.074367 -69.074367 -85.489853 -25.655937 -96.077311 2.5670497 2124.6321 Loop time of 3.777e-06 on 1 procs for 0 steps with 3500 atoms 185.3% 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 | | 3.777e-06 | | |100.00 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12335.0 ave 12335 max 12335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347488.0 ave 347488 max 347488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694976.0 ave 694976 max 694976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694976 Ave neighs/atom = 198.56457 Neighbor list builds = 0 Dangerous builds = 0 3500 -11214.8258682377 eV 2.56704974386187 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10