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 = 4.072935 4.072935 4.072935 Created orthogonal box = (0 -80.64 0) to (49.381713 80.64 9.9766126) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7108104 5.76 6.6510751 Created 2351 atoms using lattice units in orthogonal box = (0 -80.64 0) to (49.381713 80.64 9.9766126) create_atoms CPU = 0.001 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7108104 5.76 6.6510751 Created 2357 atoms using lattice units in orthogonal box = (0 -80.64 0) to (49.381713 80.64 9.9766126) create_atoms CPU = 0.001 seconds 2357 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 50 4 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 4703 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_774911580446_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 50 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.166 | 6.166 | 6.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16583.56 0 -16583.56 71949.301 32 0 -18437.766 0 -18437.766 6427.2003 Loop time of 1.68786 on 1 procs for 32 steps with 4703 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16583.5600710148 -18437.7513000667 -18437.7664874271 Force two-norm initial, final = 2377.2254 0.43065011 Force max component initial, final = 459.84784 0.1382554 Final line search alpha, max atom move = 1 0.1382554 Iterations, force evaluations = 32 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6812 | 1.6812 | 1.6812 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022324 | 0.0022324 | 0.0022324 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004375 | | | 0.26 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9687 ave 9687 max 9687 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: 364680 ave 364680 max 364680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364680 Ave neighs/atom = 77.541994 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 50 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.166 | 6.166 | 6.166 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -18437.766 0 -18437.766 6427.2003 79456.563 38 0 -18438.864 0 -18438.864 388.35102 79720.825 Loop time of 0.24943 on 1 procs for 6 steps with 4703 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 = -18437.7664874271 -18438.8507558355 -18438.8637455535 Force two-norm initial, final = 585.02906 41.838752 Force max component initial, final = 469.89244 39.555032 Final line search alpha, max atom move = 2.2372782e-05 0.00088495612 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24733 | 0.24733 | 0.24733 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027271 | 0.00027271 | 0.00027271 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001831 | | | 0.73 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9672 ave 9672 max 9672 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: 358798 ave 358798 max 358798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358798 Ave neighs/atom = 76.291303 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 50 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.456 | 6.456 | 6.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18438.864 0 -18438.864 388.35102 Loop time of 7.32e-07 on 1 procs for 0 steps with 4703 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9672 ave 9672 max 9672 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: 358522 ave 358522 max 358522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358522 Ave neighs/atom = 76.232617 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 50 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.456 | 6.456 | 6.456 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 -18438.864 -18438.864 49.370943 162.11037 9.9606934 388.35102 388.35102 120.84262 799.04381 245.16663 2.5531734 2399.9699 Loop time of 7.01e-07 on 1 procs for 0 steps with 4703 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9672 ave 9672 max 9672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179261 ave 179261 max 179261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358522 ave 358522 max 358522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358522 Ave neighs/atom = 76.232617 Neighbor list builds = 0 Dangerous builds = 0 4703 -18438.8637455535 eV 2.55317342817557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02