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 = 3.9173715 3.9173715 3.9173715 Created orthogonal box = (0 -47.656881 0) to (23.828441 47.656881 3.9173715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5080834 4.5080834 3.9173715 Created 296 atoms using lattice units in orthogonal box = (0 -47.656881 0) to (23.828441 47.656881 3.9173715) create_atoms CPU = 0.000 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5080834 4.5080834 3.9173715 Created 298 atoms using lattice units in orthogonal box = (0 -47.656881 0) to (23.828441 47.656881 3.9173715) create_atoms CPU = 0.000 seconds 298 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 594 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_793141037706_002#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.1903 0 -3216.1903 105906.46 37 0 -3409.9736 0 -3409.9736 27097.588 Loop time of 0.76762 on 1 procs for 37 steps with 594 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 = -3216.19030807175 -3409.97084976814 -3409.97355380295 Force two-norm initial, final = 360.59752 0.21273724 Force max component initial, final = 121.81691 0.030412589 Final line search alpha, max atom move = 1 0.030412589 Iterations, force evaluations = 37 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76587 | 0.76587 | 0.76587 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011252 | 0.0011252 | 0.0011252 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006232 | | | 0.08 Nlocal: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 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: 83396 ave 83396 max 83396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83396 Ave neighs/atom = 140.39731 Neighbor list builds = 0 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -3409.9736 0 -3409.9736 27097.588 8897.0494 47 0 -3410.8304 0 -3410.8304 -78.649143 8979.8407 Loop time of 0.157363 on 1 procs for 10 steps with 594 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3409.97355380295 -3410.82984401281 -3410.8304255179 Force two-norm initial, final = 264.61519 1.0006354 Force max component initial, final = 187.37547 0.65415152 Final line search alpha, max atom move = 0.00018977626 0.00012414243 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15621 | 0.15621 | 0.15621 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025291 | 0.00025291 | 0.00025291 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009044 | | | 0.57 Nlocal: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5176 ave 5176 max 5176 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: 82960 ave 82960 max 82960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82960 Ave neighs/atom = 139.6633 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.727 | 4.727 | 4.727 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3410.8304 0 -3410.8304 -78.649143 Loop time of 6.82e-07 on 1 procs for 0 steps with 594 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: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5156 ave 5156 max 5156 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: 82840 ave 82840 max 82840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82840 Ave neighs/atom = 139.46128 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.727 | 4.727 | 4.727 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 -3410.8304 -3410.8304 23.853618 96.176985 3.9142018 -78.649143 -78.649143 -20.009585 -117.77026 -98.167587 2.443123 270.5844 Loop time of 4.8e-07 on 1 procs for 0 steps with 594 atoms 208.3% 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 | | 4.8e-07 | | |100.00 Nlocal: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5156 ave 5156 max 5156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41420 ave 41420 max 41420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82840 ave 82840 max 82840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82840 Ave neighs/atom = 139.46128 Neighbor list builds = 0 Dangerous builds = 0 594 -3410.8304255179 eV 2.44312304499608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01