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 = 4.0899742 4.0899742 4.0899742 Created orthogonal box = (0 -41.709716 0) to (20.854858 41.709716 4.0899742) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8126596 4.8126596 4.0899742 Created 208 atoms using lattice units in orthogonal box = (0 -41.709716 0) to (20.854858 41.709716 4.0899742) create_atoms CPU = 0.000 seconds 208 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8126596 4.8126596 4.0899742 Created 210 atoms using lattice units in orthogonal box = (0 -41.709716 0) to (20.854858 41.709716 4.0899742) create_atoms CPU = 0.000 seconds 210 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 21 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 412 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_108983864770_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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 2 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1135.8703 0 -1135.8703 7322.462 50 0 -1167.4064 0 -1167.4064 -2628.9355 Loop time of 0.178741 on 1 procs for 50 steps with 412 atoms 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1135.87030128231 -1167.40537671361 -1167.40637582157 Force two-norm initial, final = 55.047553 0.09391807 Force max component initial, final = 18.798904 0.024000671 Final line search alpha, max atom move = 1 0.024000671 Iterations, force evaluations = 50 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17557 | 0.17557 | 0.17557 | 0.0 | 98.23 Neigh | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.74 Comm | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006789 | | | 0.38 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 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: 54316 ave 54316 max 54316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54316 Ave neighs/atom = 131.83495 Neighbor list builds = 1 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 21 2 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1167.4064 0 -1167.4064 -2628.9355 7115.3299 53 0 -1167.4241 0 -1167.4241 -123.52962 7098.3176 Loop time of 0.00823425 on 1 procs for 3 steps with 412 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1167.40637582157 -1167.42386325752 -1167.42407656107 Force two-norm initial, final = 20.443535 0.96743257 Force max component initial, final = 13.299242 0.61530934 Final line search alpha, max atom move = 0.001304112 0.0008024323 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079028 | 0.0079028 | 0.0079028 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.433e-05 | 7.433e-05 | 7.433e-05 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002571 | | | 3.12 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3482 ave 3482 max 3482 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: 54404 ave 54404 max 54404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54404 Ave neighs/atom = 132.04854 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 21 2 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1167.4241 0 -1167.4241 -123.52962 Loop time of 8.12e-07 on 1 procs for 0 steps with 412 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3498 ave 3498 max 3498 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: 54416 ave 54416 max 54416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54416 Ave neighs/atom = 132.07767 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 21 2 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) = 4.635 | 4.635 | 4.635 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 -1167.4241 -1167.4241 20.827021 83.268302 4.0930643 -123.52962 -123.52962 -133.44617 -138.63118 -98.51151 2.6896786 263.37698 Loop time of 5.41e-07 on 1 procs for 0 steps with 412 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3498 ave 3498 max 3498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27208 ave 27208 max 27208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54416 ave 54416 max 54416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54416 Ave neighs/atom = 132.07767 Neighbor list builds = 0 Dangerous builds = 0 412 -1167.42166467187 eV 2.68967856163444 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00