LAMMPS (30 Jul 2021) 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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -33.248075 0.0000000) to (16.624037 33.248075 2.8509989) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9115382 3.9115382 2.8509989 Created 136 atoms using lattice units in orthogonal box = (0.0000000 -33.248075 0.0000000) to (16.624037 33.248075 2.8509989) create_atoms CPU = 0.001 seconds 136 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9115382 3.9115382 2.8509989 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.248075 0.0000000) to (16.624037 33.248075 2.8509989) create_atoms CPU = 0.001 seconds 138 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 19 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 274 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_262519520678_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -935.82305 0 -935.82305 303822.68 46 0 -1166.5826 0 -1166.5826 23179.179 Loop time of 3.36942 on 1 procs for 46 steps with 274 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 = -935.823049644165 -1166.58148110468 -1166.58258953731 Force two-norm initial, final = 470.27531 0.12450202 Force max component initial, final = 152.70244 0.023213583 Final line search alpha, max atom move = 1.0000000 0.023213583 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3572 | 3.3572 | 3.3572 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070126 | 0.0070126 | 0.0070126 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005171 | | | 0.15 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422.00 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37116.0 ave 37116 max 37116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37116 Ave neighs/atom = 135.45985 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -1166.5826 0 -1166.5826 23179.179 3151.5925 72 0 -1167.4657 0 -1167.4657 -30.522793 3190.762 Loop time of 1.23023 on 1 procs for 26 steps with 274 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 = -1166.58258953731 -1167.46552438494 -1167.46567190447 Force two-norm initial, final = 102.06550 0.40790799 Force max component initial, final = 98.222932 0.17095539 Final line search alpha, max atom move = 0.00074148852 0.00012676146 Iterations, force evaluations = 26 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 98.77 Neigh | 0.005149 | 0.005149 | 0.005149 | 0.0 | 0.42 Comm | 0.0025013 | 0.0025013 | 0.0025013 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007454 | | | 0.61 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35188.0 ave 35188 max 35188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35188 Ave neighs/atom = 128.42336 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1167.4657 0 -1167.4657 -30.522793 Loop time of 6.034e-06 on 1 procs for 0 steps with 274 atoms 182.3% 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 | | 6.034e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35076.0 ave 35076 max 35076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35076 Ave neighs/atom = 128.01460 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.566 | 4.566 | 4.566 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 -1167.4657 -1167.4657 16.651463 67.857589 2.8238627 -30.522793 -30.522793 -32.140099 -21.729486 -37.698794 2.3170771 204.61533 Loop time of 7.056e-06 on 1 procs for 0 steps with 274 atoms 240.9% 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 | | 7.056e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380.00 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17538.0 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35076.0 ave 35076 max 35076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35076 Ave neighs/atom = 128.01460 Neighbor list builds = 0 Dangerous builds = 0 274 -1167.46567190447 eV 2.31707705865348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05