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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -47.859538 0.0000000) to (58.610770 47.859538 9.9070283) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6983737 6.1528491 6.6046855 Created 1689 atoms using lattice units in orthogonal box = (0.0000000 -47.859538 0.0000000) to (58.610770 47.859538 9.9070283) create_atoms CPU = 0.003 seconds 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6983737 6.1528491 6.6046855 Created 1689 atoms using lattice units in orthogonal box = (0.0000000 -47.859538 0.0000000) to (58.610770 47.859538 9.9070283) create_atoms CPU = 0.002 seconds 1689 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 20 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3312 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_722733117926_000#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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10918.171 0 -10918.171 -4747.5416 34 0 -10938.419 0 -10938.419 -6635.0884 Loop time of 2.52484 on 1 procs for 34 steps with 3312 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10918.1708594316 -10938.4104803806 -10938.4191418823 Force two-norm initial, final = 19.509939 0.19494453 Force max component initial, final = 3.9946919 0.027946305 Final line search alpha, max atom move = 1.0000000 0.027946305 Iterations, force evaluations = 34 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4549 | 2.4549 | 2.4549 | 0.0 | 97.23 Neigh | 0.048984 | 0.048984 | 0.048984 | 0.0 | 1.94 Comm | 0.0097732 | 0.0097732 | 0.0097732 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01114 | | | 0.44 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151.0 ave 13151 max 13151 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: 812610.0 ave 812610 max 812610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812610 Ave neighs/atom = 245.35326 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -10938.419 0 -10938.419 -6635.0884 55580.1 39 0 -10939.142 0 -10939.142 -1066.3908 55221.091 Loop time of 0.376362 on 1 procs for 5 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10938.4191418823 -10939.1408029874 -10939.1416716327 Force two-norm initial, final = 310.82192 0.36077930 Force max component initial, final = 231.21573 0.11711706 Final line search alpha, max atom move = 0.00019637028 2.2998310e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37025 | 0.37025 | 0.37025 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005214 | | | 1.39 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13152.0 ave 13152 max 13152 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: 813418.0 ave 813418 max 813418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813418 Ave neighs/atom = 245.59722 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.68 | 11.68 | 11.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10939.142 0 -10939.142 -1066.3908 Loop time of 1.959e-06 on 1 procs for 0 steps with 3312 atoms 204.2% 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 | | 1.959e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160.0 ave 13160 max 13160 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: 813870.0 ave 813870 max 813870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813870 Ave neighs/atom = 245.73370 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.68 | 11.68 | 11.68 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 -10939.142 -10939.142 58.45047 95.719075 9.87003 -1066.3908 -1066.3908 -3.3887235 -3193.3028 -2.4807598 2.690484 1988.9607 Loop time of 2.581e-06 on 1 procs for 0 steps with 3312 atoms 232.5% 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 | | 2.581e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160.0 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406935.0 ave 406935 max 406935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813870.0 ave 813870 max 813870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813870 Ave neighs/atom = 245.73370 Neighbor list builds = 0 Dangerous builds = 0 3312 -10939.1416716327 eV 2.69048399871948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03