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 = 4.9395865 4.9395865 4.9395865 Created orthogonal box = (0 -59.685251 0) to (73.099205 59.685251 12.099466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0095128 7.3584556 8.066311 Created 1750 atoms using lattice units in orthogonal box = (0 -59.685251 0) to (73.099205 59.685251 12.099466) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0095128 7.3584556 8.066311 Created 1756 atoms using lattice units in orthogonal box = (0 -59.685251 0) to (73.099205 59.685251 12.099466) create_atoms CPU = 0.001 seconds 1756 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 13 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 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 3503 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_958424213898_004#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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 13 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5250.9529 0 -5250.9529 34752.879 151 0 -7016.6007 0 -7016.6007 1990.0321 Loop time of 4.13692 on 1 procs for 151 steps with 3503 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 = -5250.95285814581 -7016.59388130126 -7016.60070434968 Force two-norm initial, final = 1026.5872 0.21910869 Force max component initial, final = 133.73774 0.04014901 Final line search alpha, max atom move = 1 0.04014901 Iterations, force evaluations = 151 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9477 | 3.9477 | 3.9477 | 0.0 | 95.43 Neigh | 0.16032 | 0.16032 | 0.16032 | 0.0 | 3.88 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01445 | | | 0.35 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13496 ave 13496 max 13496 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: 857346 ave 857346 max 857346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857346 Ave neighs/atom = 244.74622 Neighbor list builds = 6 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 13 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -7016.6007 0 -7016.6007 1990.0321 105578.6 160 0 -7017.7767 0 -7017.7767 0.0092750811 106058.59 Loop time of 0.183586 on 1 procs for 9 steps with 3503 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 = -7016.60070434967 -7017.77670172768 -7017.7767246145 Force two-norm initial, final = 319.21286 0.68400579 Force max component initial, final = 313.94794 0.27509137 Final line search alpha, max atom move = 0.0012791239 0.00035187596 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18038 | 0.18038 | 0.18038 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055155 | 0.00055155 | 0.00055155 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002654 | | | 1.45 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13493 ave 13493 max 13493 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: 857474 ave 857474 max 857474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857474 Ave neighs/atom = 244.78276 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 12 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 11.85 | 11.85 | 11.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.7767 0 -7017.7767 0.0092750811 Loop time of 6.01e-07 on 1 procs for 0 steps with 3503 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13523 ave 13523 max 13523 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: 853644 ave 853644 max 853644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853644 Ave neighs/atom = 243.68941 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 12 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 11.85 | 11.85 | 11.85 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 -7017.7767 -7017.7767 72.912181 120.31573 12.089917 0.0092750811 0.0092750811 3.0424589 1.1377609 -4.1523945 3.1123247 3098.6906 Loop time of 7.62e-07 on 1 procs for 0 steps with 3503 atoms 524.9% 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 | | 7.62e-07 | | |100.00 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13523 ave 13523 max 13523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426822 ave 426822 max 426822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853644 ave 853644 max 853644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853644 Ave neighs/atom = 243.68941 Neighbor list builds = 0 Dangerous builds = 0 3503 -7017.77672461451 eV 3.11232468059573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04