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 = 3.6330168 3.6330168 3.6330168 Created orthogonal box = (0.0000000 -55.340096 0.0000000) to (27.668231 55.340096 3.6330168) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7703847 4.7703847 3.6330168 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -55.340096 0.0000000) to (27.668231 55.340096 3.6330168) create_atoms CPU = 0.002 seconds 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7703847 4.7703847 3.6330168 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -55.340096 0.0000000) to (27.668231 55.340096 3.6330168) create_atoms CPU = 0.002 seconds 466 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 29 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 924 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.020 | 5.020 | 5.020 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3880.3247 0 -3880.3247 21967.993 67 0 -3932.6559 0 -3932.6559 779.82513 Loop time of 1.84644 on 1 procs for 67 steps with 924 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 = -3880.32465332593 -3932.65211237175 -3932.6558927613 Force two-norm initial, final = 55.186093 0.27236879 Force max component initial, final = 14.396056 0.049830889 Final line search alpha, max atom move = 0.99196424 0.049430460 Iterations, force evaluations = 67 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7903 | 1.7903 | 1.7903 | 0.0 | 96.96 Neigh | 0.018979 | 0.018979 | 0.018979 | 0.0 | 1.03 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01546 | | | 0.84 Nlocal: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097.00 ave 8097 max 8097 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: 155760.0 ave 155760 max 155760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155760 Ave neighs/atom = 168.57143 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.020 | 5.020 | 5.020 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -3932.6559 0 -3932.6559 779.82513 11125.479 69 0 -3932.6674 0 -3932.6674 203.54683 11129.607 Loop time of 0.0641382 on 1 procs for 2 steps with 924 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 = -3932.6558927613 -3932.66471851504 -3932.66738387602 Force two-norm initial, final = 14.174962 3.9993818 Force max component initial, final = 13.849186 3.7639812 Final line search alpha, max atom move = 0.00012136884 0.00045683002 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0616 | 0.0616 | 0.0616 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073042 | 0.00073042 | 0.00073042 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001808 | | | 2.82 Nlocal: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8100.00 ave 8100 max 8100 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: 150804.0 ave 150804 max 150804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150804 Ave neighs/atom = 163.20779 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3932.6674 0 -3932.6674 203.54683 Loop time of 6.165e-06 on 1 procs for 0 steps with 924 atoms 178.4% 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 | | 6.165e-06 | | |100.00 Nlocal: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8100.00 ave 8100 max 8100 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: 145888.0 ave 145888 max 145888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145888 Ave neighs/atom = 157.88745 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.158 | 5.158 | 5.158 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 -3932.6674 -3932.6674 27.644738 110.68019 3.6374533 203.54683 203.54683 190.11665 -121.98648 542.51033 2.3077625 403.08834 Loop time of 6.886e-06 on 1 procs for 0 steps with 924 atoms 290.4% 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 | | 6.886e-06 | | |100.00 Nlocal: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8100.00 ave 8100 max 8100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72944.0 ave 72944 max 72944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145888.0 ave 145888 max 145888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145888 Ave neighs/atom = 157.88745 Neighbor list builds = 0 Dangerous builds = 0 924 -3932.66738387602 eV 2.30776252592982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02