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 = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 -40.413909 0.0000000) to (19.798691 40.413909 8.8542437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2796509 4.8496690 5.9028292 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -40.413909 0.0000000) to (19.798691 40.413909 8.8542437) create_atoms CPU = 0.003 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2796509 4.8496690 5.9028292 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -40.413909 0.0000000) to (19.798691 40.413909 8.8542437) create_atoms CPU = 0.002 seconds 612 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 30 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1212 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_887933271505_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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 30 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3077.365 0 -3077.365 172765.51 58 0 -4292.2712 0 -4292.2712 18562.326 Loop time of 1.84065 on 1 procs for 58 steps with 1212 atoms 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3077.36500757336 -4292.26918217735 -4292.27121466698 Force two-norm initial, final = 1170.0032 0.23466682 Force max component initial, final = 136.52629 0.012495749 Final line search alpha, max atom move = 0.031250000 0.00039049216 Iterations, force evaluations = 58 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7992 | 1.7992 | 1.7992 | 0.0 | 97.75 Neigh | 0.012464 | 0.012464 | 0.012464 | 0.0 | 0.68 Comm | 0.013101 | 0.013101 | 0.013101 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01586 | | | 0.86 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3559.00 ave 3559 max 3559 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: 66552.0 ave 66552 max 66552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66552 Ave neighs/atom = 54.910891 Neighbor list builds = 1 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 30 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4292.2712 0 -4292.2712 18562.326 14169.313 60 0 -4292.2865 0 -4292.2865 18429.175 14170.609 Loop time of 0.255426 on 1 procs for 2 steps with 1212 atoms 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4292.27121466699 -4292.2847651761 -4292.28645213108 Force two-norm initial, final = 286.94220 284.92662 Force max component initial, final = 189.28887 188.07103 Final line search alpha, max atom move = 2.0755153e-08 3.9034430e-06 Iterations, force evaluations = 2 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24722 | 0.24722 | 0.24722 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015932 | 0.0015932 | 0.0015932 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006614 | | | 2.59 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3547.00 ave 3547 max 3547 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: 66696.0 ave 66696 max 66696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66696 Ave neighs/atom = 55.029703 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 30 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.666 | 4.666 | 4.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4292.2865 0 -4292.2865 18429.175 Loop time of 6.375e-06 on 1 procs for 0 steps with 1212 atoms 125.5% 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 | | 6.375e-06 | | |100.00 Nlocal: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3547.00 ave 3547 max 3547 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: 66696.0 ave 66696 max 66696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66696 Ave neighs/atom = 55.029703 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 8 30 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.666 | 4.666 | 4.666 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 -4292.2865 -4292.2865 19.799387 80.83034 8.8544659 18429.175 18429.175 21264.688 18867.722 15155.115 2.2959373 575.98939 Loop time of 6.505e-06 on 1 procs for 0 steps with 1212 atoms 322.8% 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: 1212.00 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3547.00 ave 3547 max 3547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33348.0 ave 33348 max 33348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66696.0 ave 66696 max 66696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66696 Ave neighs/atom = 55.029703 Neighbor list builds = 0 Dangerous builds = 0 1212 -4292.28645213108 eV 2.29593727129126 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02