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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -56.435483 0.0000000) to (28.216090 56.435483 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2517396 4.2517396 3.3024436 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -56.435483 0.0000000) to (28.216090 56.435483 3.3024436) create_atoms CPU = 0.002 seconds 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2517396 4.2517396 3.3024436 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -56.435483 0.0000000) to (28.216090 56.435483 3.3024436) create_atoms CPU = 0.001 seconds 293 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 35 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 578 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_072689718616_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4265.5168 0 -4265.5168 1490.0386 54 0 -4298.5705 0 -4298.5705 -12140.568 Loop time of 3.7248 on 1 procs for 54 steps with 578 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 = -4265.5168384205 -4298.56721369424 -4298.57054912441 Force two-norm initial, final = 51.266569 0.20235983 Force max component initial, final = 18.635489 0.063548622 Final line search alpha, max atom move = 1.0000000 0.063548622 Iterations, force evaluations = 54 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7002 | 3.7002 | 3.7002 | 0.0 | 99.34 Neigh | 0.0061826 | 0.0061826 | 0.0061826 | 0.0 | 0.17 Comm | 0.0095785 | 0.0095785 | 0.0095785 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008809 | | | 0.24 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 34110.0 ave 34110 max 34110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34110 Ave neighs/atom = 59.013841 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4298.5705 0 -4298.5705 -12140.568 10517.547 60 0 -4298.8875 0 -4298.8875 -751.06723 10455.313 Loop time of 0.304179 on 1 procs for 6 steps with 578 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 = -4298.5705491244 -4298.88480248454 -4298.88748825213 Force two-norm initial, final = 126.06652 5.1869415 Force max component initial, final = 107.06097 4.9521620 Final line search alpha, max atom move = 0.00011727235 0.00058075167 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30094 | 0.30094 | 0.30094 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068512 | 0.00068512 | 0.00068512 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002549 | | | 0.84 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 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: 34238.0 ave 34238 max 34238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34238 Ave neighs/atom = 59.235294 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4298.8875 0 -4298.8875 -751.06723 Loop time of 5.924e-06 on 1 procs for 0 steps with 578 atoms 202.6% 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 | | 5.924e-06 | | |100.00 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 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: 35464.0 ave 35464 max 35464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35464 Ave neighs/atom = 61.356401 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.632 | 4.632 | 4.632 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 -4298.8875 -4298.8875 28.195016 112.87097 3.2853562 -751.06723 -751.06723 -231.97062 -1266.2863 -754.94481 2.6192537 394.10748 Loop time of 8.65e-06 on 1 procs for 0 steps with 578 atoms 231.2% 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 | | 8.65e-06 | | |100.00 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17732.0 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35464.0 ave 35464 max 35464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35464 Ave neighs/atom = 61.356401 Neighbor list builds = 0 Dangerous builds = 0 578 -4298.88748825213 eV 2.61925368712188 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04