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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -43.436616 0.0000000) to (21.718308 43.436616 4.0329885) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2423501 5.2423501 4.0329885 Created 231 atoms using lattice units in orthogonal box = (0.0000000 -43.436616 0.0000000) to (21.718308 43.436616 4.0329885) create_atoms CPU = 0.001 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2423501 5.2423501 4.0329885 Created 233 atoms using lattice units in orthogonal box = (0.0000000 -43.436616 0.0000000) to (21.718308 43.436616 4.0329885) create_atoms CPU = 0.000 seconds 233 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 1 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 464 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_140175748626_004#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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 5.754 | 5.754 | 5.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1274.5421 0 -1274.5421 21534.14 47 0 -1344.5922 0 -1344.5922 4465.2088 Loop time of 1.34537 on 1 procs for 47 steps with 464 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1274.5420921956 -1344.59104935647 -1344.59222309105 Force two-norm initial, final = 101.89281 0.11089104 Force max component initial, final = 23.347201 0.033147573 Final line search alpha, max atom move = 1.0000000 0.033147573 Iterations, force evaluations = 47 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 97.89 Neigh | 0.01419 | 0.01419 | 0.01419 | 0.0 | 1.05 Comm | 0.0099363 | 0.0099363 | 0.0099363 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004263 | | | 0.32 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10543.0 ave 10543 max 10543 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: 310044.0 ave 310044 max 310044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310044 Ave neighs/atom = 668.19828 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.749 | 5.749 | 5.749 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1344.5922 0 -1344.5922 4465.2088 7609.199 55 0 -1344.7383 0 -1344.7383 132.37356 7652.7076 Loop time of 0.173602 on 1 procs for 8 steps with 464 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 = -1344.59222309105 -1344.73807221191 -1344.73831098108 Force two-norm initial, final = 44.290420 1.3544737 Force max component initial, final = 37.482680 1.1012505 Final line search alpha, max atom move = 0.0010258478 0.0011297154 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1692 | 0.1692 | 0.1692 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089042 | 0.00089042 | 0.00089042 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003508 | | | 2.02 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9939.00 ave 9939 max 9939 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: 310048.0 ave 310048 max 310048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310048 Ave neighs/atom = 668.20690 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 5.887 | 5.887 | 5.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1344.7383 0 -1344.7383 132.37356 Loop time of 2.19e-06 on 1 procs for 0 steps with 464 atoms 182.6% 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 | | 2.19e-06 | | |100.00 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9939.00 ave 9939 max 9939 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: 309144.0 ave 309144 max 309144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309144 Ave neighs/atom = 666.25862 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 5.887 | 5.887 | 5.887 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 -1344.7383 -1344.7383 21.638988 87.384843 4.0470825 132.37356 132.37356 156.6999 9.0564256 231.36435 2.5581298 363.40189 Loop time of 2.933e-06 on 1 procs for 0 steps with 464 atoms 170.5% 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 | | 2.933e-06 | | |100.00 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9939.00 ave 9939 max 9939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154572.0 ave 154572 max 154572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309144.0 ave 309144 max 309144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309144 Ave neighs/atom = 666.25862 Neighbor list builds = 0 Dangerous builds = 0 464 -1344.73831098108 eV 2.5581297669535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01