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 = 3.5200010 3.5200010 3.5200010 Created orthogonal box = (0.0000000 -57.624900 0.0000000) to (40.746957 57.624900 4.9780331) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0816354 5.5904754 4.9780331 Created 1067 atoms using lattice units in orthogonal box = (0.0000000 -57.624900 0.0000000) to (40.746957 57.624900 4.9780331) create_atoms CPU = 0.003 seconds 1067 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0816354 5.5904754 4.9780331 Created 1075 atoms using lattice units in orthogonal box = (0.0000000 -57.624900 0.0000000) to (40.746957 57.624900 4.9780331) create_atoms CPU = 0.002 seconds 1075 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2142 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_267721408934_005#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.045 | 6.045 | 6.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8234.0246 0 -8234.0246 119458.94 99 0 -9511.0822 0 -9511.0822 4993.6242 Loop time of 3.37076 on 1 procs for 99 steps with 2142 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8234.02455242951 -9511.07343437703 -9511.08219208556 Force two-norm initial, final = 1571.0581 0.35210776 Force max component initial, final = 243.38408 0.066589031 Final line search alpha, max atom move = 1.0000000 0.066589031 Iterations, force evaluations = 99 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.266 | 3.266 | 3.266 | 0.0 | 96.89 Neigh | 0.064654 | 0.064654 | 0.064654 | 0.0 | 1.92 Comm | 0.021064 | 0.021064 | 0.021064 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01902 | | | 0.56 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11191.0 ave 11191 max 11191 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: 372020.0 ave 372020 max 372020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372020 Ave neighs/atom = 173.67880 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.051 | 6.051 | 6.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -9511.0822 0 -9511.0822 4993.6242 23377.235 102 0 -9511.2441 0 -9511.2441 279.33401 23438.533 Loop time of 0.0945394 on 1 procs for 3 steps with 2142 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 = -9511.08219208551 -9511.23795393982 -9511.24412777969 Force two-norm initial, final = 142.84140 7.8852102 Force max component initial, final = 125.39054 6.4993851 Final line search alpha, max atom move = 5.2599507e-05 0.00034186445 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09213 | 0.09213 | 0.09213 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001954 | | | 2.07 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11935.0 ave 11935 max 11935 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: 371998.0 ave 371998 max 371998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371998 Ave neighs/atom = 173.66853 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.189 | 6.189 | 6.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9511.2441 0 -9511.2441 279.33401 Loop time of 2.101e-06 on 1 procs for 0 steps with 2142 atoms 190.4% 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 | | 2.101e-06 | | |100.00 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11921.0 ave 11921 max 11921 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: 371830.0 ave 371830 max 371830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371830 Ave neighs/atom = 173.59010 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.189 | 6.189 | 6.189 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 -9511.2441 -9511.2441 40.838194 115.31447 4.9771429 279.33401 279.33401 445.27011 284.43789 108.29403 2.3362871 965.02611 Loop time of 2.052e-06 on 1 procs for 0 steps with 2142 atoms 194.9% 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 | | 2.052e-06 | | |100.00 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11921.0 ave 11921 max 11921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185915.0 ave 185915 max 185915 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371830.0 ave 371830 max 371830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371830 Ave neighs/atom = 173.59010 Neighbor list builds = 0 Dangerous builds = 0 2142 -9433.16347992466 eV 2.33628706199827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04