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 = 4.0800543 4.0800543 4.0800543 Created orthogonal box = (0 -41.608553 0) to (36.034064 41.608553 7.0668613) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4676525 6.4013158 7.0668613 Created 624 atoms using lattice units in orthogonal box = (0 -41.608553 0) to (36.034064 41.608553 7.0668613) create_atoms CPU = 0.000 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4676525 6.4013158 7.0668613 Created 628 atoms using lattice units in orthogonal box = (0 -41.608553 0) to (36.034064 41.608553 7.0668613) create_atoms CPU = 0.000 seconds 628 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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 9 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 8.45113229751587 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1250 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_468407568810_005#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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113229751587 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) = 5.06 | 5.06 | 5.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4299.214 0 -4299.214 81949.751 174 0 -4893.4831 0 -4893.4831 12117.027 Loop time of 1.38115 on 1 procs for 174 steps with 1250 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4299.21401917826 -4893.47834722696 -4893.48310312006 Force two-norm initial, final = 1020.5688 0.18682183 Force max component initial, final = 278.47439 0.069519111 Final line search alpha, max atom move = 0.64026123 0.044510392 Iterations, force evaluations = 174 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3286 | 1.3286 | 1.3286 | 0.0 | 96.20 Neigh | 0.039308 | 0.039308 | 0.039308 | 0.0 | 2.85 Comm | 0.0073992 | 0.0073992 | 0.0073992 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005819 | | | 0.42 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 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: 176224 ave 176224 max 176224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176224 Ave neighs/atom = 140.9792 Neighbor list builds = 7 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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113229751587 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.06 | 5.06 | 5.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -4893.4831 0 -4893.4831 12117.027 21191.047 184 0 -4894.3216 0 -4894.3216 19.33621 21343.533 Loop time of 0.0587769 on 1 procs for 10 steps with 1250 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 = -4893.48310312006 -4894.32151567138 -4894.32163979056 Force two-norm initial, final = 287.36751 0.62267916 Force max component initial, final = 219.33469 0.3419107 Final line search alpha, max atom move = 0.00078834319 0.00026954297 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05718 | 0.05718 | 0.05718 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029691 | 0.00029691 | 0.00029691 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0013 | | | 2.21 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 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: 176258 ave 176258 max 176258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176258 Ave neighs/atom = 141.0064 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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113229751587 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) = 5.266 | 5.266 | 5.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4894.3216 0 -4894.3216 19.33621 Loop time of 5.51e-07 on 1 procs for 0 steps with 1250 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 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: 175934 ave 175934 max 175934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175934 Ave neighs/atom = 140.7472 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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113229751587 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) = 5.266 | 5.266 | 5.266 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 -4894.3216 -4894.3216 36.036299 83.920558 7.0576116 19.33621 19.33621 25.667507 8.4384803 23.902644 2.626892 1195.2391 Loop time of 4.71e-07 on 1 procs for 0 steps with 1250 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87967 ave 87967 max 87967 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175934 ave 175934 max 175934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175934 Ave neighs/atom = 140.7472 Neighbor list builds = 0 Dangerous builds = 0 1250 -4894.32156528475 eV 2.62689199572345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01