LAMMPS (2 Aug 2023 - Update 1) 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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -65.713882 0) to (23.233366 65.713882 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2333421 5.6097217 5.1313921 Created 656 atoms using lattice units in orthogonal box = (0 -65.713882 0) to (23.233366 65.713882 5.1313921) create_atoms CPU = 0.001 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2333421 5.6097217 5.1313921 Created 658 atoms using lattice units in orthogonal box = (0 -65.713882 0) to (23.233366 65.713882 5.1313921) create_atoms CPU = 0.001 seconds 658 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1314 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.354 | 6.354 | 6.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4946.3083 0 -4946.3083 113392.43 262 0 -5552.3496 0 -5552.3496 -16814.734 Loop time of 4.91278 on 1 procs for 262 steps with 1314 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4946.30829318716 -5552.34442913739 -5552.34956128127 Force two-norm initial, final = 663.85883 0.25879686 Force max component initial, final = 167.75562 0.0605357 Final line search alpha, max atom move = 1 0.0605357 Iterations, force evaluations = 262 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.786 | 4.786 | 4.786 | 0.0 | 97.42 Neigh | 0.094038 | 0.094038 | 0.094038 | 0.0 | 1.91 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01208 | | | 0.25 Nlocal: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12039 ave 12039 max 12039 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: 436304 ave 436304 max 436304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436304 Ave neighs/atom = 332.04262 Neighbor list builds = 9 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -5552.3496 0 -5552.3496 -16814.734 15668.754 296 0 -5569.5692 0 -5569.5692 -60.357435 15481.784 Loop time of 0.377487 on 1 procs for 34 steps with 1314 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5552.34956128124 -5569.56636305202 -5569.56918342505 Force two-norm initial, final = 774.70074 9.2947188 Force max component initial, final = 545.08787 6.1053295 Final line search alpha, max atom move = 0.00082556777 0.0050403633 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33373 | 0.33373 | 0.33373 | 0.0 | 88.41 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 9.68 Comm | 0.0017306 | 0.0017306 | 0.0017306 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005496 | | | 1.46 Nlocal: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12396 ave 12396 max 12396 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: 438268 ave 438268 max 438268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438268 Ave neighs/atom = 333.53729 Neighbor list builds = 4 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.495 | 6.495 | 6.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5569.5692 0 -5569.5692 -60.357435 Loop time of 9.82e-07 on 1 procs for 0 steps with 1314 atoms 203.7% 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 | | 9.82e-07 | | |100.00 Nlocal: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12396 ave 12396 max 12396 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: 438324 ave 438324 max 438324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438324 Ave neighs/atom = 333.57991 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.495 | 6.495 | 6.495 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 -5569.5692 -5569.5692 22.887004 135.60393 4.9883831 -60.357435 -60.357435 622.40815 -600.09658 -203.38387 2.3767324 3133.4209 Loop time of 1.122e-06 on 1 procs for 0 steps with 1314 atoms 267.4% 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 | | 1.122e-06 | | |100.00 Nlocal: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12396 ave 12396 max 12396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219162 ave 219162 max 219162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438324 ave 438324 max 438324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438324 Ave neighs/atom = 333.57991 Neighbor list builds = 0 Dangerous builds = 0 1314 -5569.56918342506 eV 2.37673236082511 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05