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 -73.188534 0) to (36.594267 73.188534 3.8789845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34523 5.34523 3.8789845 Created 712 atoms using lattice units in orthogonal box = (0 -73.188534 0) to (36.594267 73.188534 3.8789845) create_atoms CPU = 0.000 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34523 5.34523 3.8789845 Created 714 atoms using lattice units in orthogonal box = (0 -73.188534 0) to (36.594267 73.188534 3.8789845) create_atoms CPU = 0.000 seconds 714 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 = 10 40 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 7.357426221431133 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1420 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 = 10 40 2 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4568.7238 0 -4568.7238 102610.79 141 0 -5524.1556 0 -5524.1556 3380.0918 Loop time of 1.68757 on 1 procs for 141 steps with 1420 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 = -4568.72381536608 -5524.15078655416 -5524.15558976645 Force two-norm initial, final = 1969.349 0.26394394 Force max component initial, final = 662.41689 0.053750252 Final line search alpha, max atom move = 1 0.053750252 Iterations, force evaluations = 141 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6579 | 1.6579 | 1.6579 | 0.0 | 98.24 Neigh | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.88 Comm | 0.0089093 | 0.0089093 | 0.0089093 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005861 | | | 0.35 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9550 ave 9550 max 9550 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: 186408 ave 186408 max 186408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186408 Ave neighs/atom = 131.27324 Neighbor list builds = 3 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 = 10 40 2 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -5524.1556 0 -5524.1556 3380.0918 20778.019 144 0 -5524.254 0 -5524.254 532.41566 20810.764 Loop time of 0.0325333 on 1 procs for 3 steps with 1420 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 = -5524.15558976645 -5524.24850276581 -5524.25398771961 Force two-norm initial, final = 88.412292 13.995321 Force max component initial, final = 77.683334 12.711726 Final line search alpha, max atom move = 6.6183121e-05 0.00084130169 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031811 | 0.031811 | 0.031811 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015892 | 0.00015892 | 0.00015892 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005633 | | | 1.73 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9525 ave 9525 max 9525 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: 187388 ave 187388 max 187388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187388 Ave neighs/atom = 131.96338 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 = 10 40 2 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) = 5.346 | 5.346 | 5.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5524.254 0 -5524.254 532.41566 Loop time of 4.01e-07 on 1 procs for 0 steps with 1420 atoms 249.4% 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 | | 4.01e-07 | | |100.00 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9530 ave 9530 max 9530 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: 187248 ave 187248 max 187248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187248 Ave neighs/atom = 131.86479 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 = 10 40 2 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) = 5.346 | 5.346 | 5.346 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 -5524.254 -5524.254 36.560602 146.70186 3.8800656 532.41566 532.41566 228.41366 980.82026 388.01307 2.4950784 532.90098 Loop time of 5.01e-07 on 1 procs for 0 steps with 1420 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9530 ave 9530 max 9530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93624 ave 93624 max 93624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187248 ave 187248 max 187248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187248 Ave neighs/atom = 131.86479 Neighbor list builds = 0 Dangerous builds = 0 1420 -5524.25398771961 eV 2.49507840598065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01