LAMMPS (23 Jun 2022) 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 = 3.8789845 3.8789845 3.8789845 Created orthogonal box = (0 -45.896764 0) to (56.211826 45.896764 9.5015328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4242087 5.9010125 6.3343552 Created 1673 atoms using lattice units in orthogonal box = (0 -45.896764 0) to (56.211826 45.896764 9.5015328) create_atoms CPU = 0.001 seconds 1673 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4242087 5.9010125 6.3343552 Created 1697 atoms using lattice units in orthogonal box = (0 -45.896764 0) to (56.211826 45.896764 9.5015328) create_atoms CPU = 0.001 seconds 1697 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 16 25 3 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 7.357426221431133 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 3360 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_066802556726_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 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) = 6.503 | 6.503 | 6.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11851.431 0 -11851.431 100710.05 66 0 -13055.262 0 -13055.262 11471.863 Loop time of 1.76907 on 1 procs for 66 steps with 3360 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11851.4311598689 -13055.249510143 -13055.2623536653 Force two-norm initial, final = 867.99513 0.34972873 Force max component initial, final = 81.362737 0.058931276 Final line search alpha, max atom move = 1 0.058931276 Iterations, force evaluations = 66 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7456 | 1.7456 | 1.7456 | 0.0 | 98.67 Neigh | 0.013834 | 0.013834 | 0.013834 | 0.0 | 0.78 Comm | 0.0040923 | 0.0040923 | 0.0040923 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005525 | | | 0.31 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438746 ave 438746 max 438746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438746 Ave neighs/atom = 130.57917 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.499 | 6.499 | 6.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -13055.262 0 -13055.262 11471.863 49026.786 75 0 -13057.375 0 -13057.375 134.33587 49331.748 Loop time of 0.16509 on 1 procs for 9 steps with 3360 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 = -13055.2623536653 -13057.3729548571 -13057.3749139238 Force two-norm initial, final = 667.36292 7.281513 Force max component initial, final = 574.92899 5.0113567 Final line search alpha, max atom move = 0.00011903402 0.00059652195 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16258 | 0.16258 | 0.16258 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034281 | 0.00034281 | 0.00034281 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002172 | | | 1.32 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8901 ave 8901 max 8901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440840 ave 440840 max 440840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440840 Ave neighs/atom = 131.20238 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 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) = 6.753 | 6.753 | 6.753 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13057.375 0 -13057.375 134.33587 Loop time of 6.82e-07 on 1 procs for 0 steps with 3360 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439776 ave 439776 max 439776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439776 Ave neighs/atom = 130.88571 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 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) = 6.753 | 6.753 | 6.753 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 -13057.375 -13057.375 56.187255 92.548178 9.4868234 134.33587 134.33587 127.54928 164.09486 111.36346 2.5766767 1877.4102 Loop time of 9.72e-07 on 1 procs for 0 steps with 3360 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219888 ave 219888 max 219888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439776 ave 439776 max 439776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439776 Ave neighs/atom = 130.88571 Neighbor list builds = 0 Dangerous builds = 0 3360 -13057.3749139237 eV 2.57667666925758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02