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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -39.414279 0.0000000) to (10.727208 39.414279 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5973749 4.3793644 4.6817374 Created 252 atoms using lattice units in orthogonal box = (0.0000000 -39.414279 0.0000000) to (10.727208 39.414279 7.0226061) create_atoms CPU = 0.001 seconds 252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5973749 4.3793644 4.6817374 Created 254 atoms using lattice units in orthogonal box = (0.0000000 -39.414279 0.0000000) to (10.727208 39.414279 7.0226061) create_atoms CPU = 0.000 seconds 254 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 506 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_715003088863_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 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1838.5228 0 -1838.5228 101121.58 124 0 -2034.7211 0 -2034.7211 -52654.94 Loop time of 0.975779 on 1 procs for 124 steps with 506 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1838.52275506132 -2034.71909557157 -2034.72105092757 Force two-norm initial, final = 479.87471 0.15809909 Force max component initial, final = 156.05278 0.020532555 Final line search alpha, max atom move = 1.0000000 0.020532555 Iterations, force evaluations = 124 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9534 | 0.9534 | 0.9534 | 0.0 | 97.71 Neigh | 0.0074037 | 0.0074037 | 0.0074037 | 0.0 | 0.76 Comm | 0.0083992 | 0.0083992 | 0.0083992 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006572 | | | 0.67 Nlocal: 506.000 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4087.00 ave 4087 max 4087 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: 83500.0 ave 83500 max 83500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83500 Ave neighs/atom = 165.01976 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -2034.7211 0 -2034.7211 -52654.94 5938.3884 158 0 -2040.0837 0 -2040.0837 319.50166 5646.529 Loop time of 0.185477 on 1 procs for 34 steps with 506 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 = -2034.72105092757 -2040.08189061415 -2040.08368000732 Force two-norm initial, final = 343.13963 3.4017103 Force max component initial, final = 242.83786 1.5159057 Final line search alpha, max atom move = 0.00023802997 0.00036083098 Iterations, force evaluations = 34 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17109 | 0.17109 | 0.17109 | 0.0 | 92.25 Neigh | 0.0059512 | 0.0059512 | 0.0059512 | 0.0 | 3.21 Comm | 0.0015077 | 0.0015077 | 0.0015077 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006924 | | | 3.73 Nlocal: 506.000 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 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: 82868.0 ave 82868 max 82868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82868 Ave neighs/atom = 163.77075 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2040.0837 0 -2040.0837 319.50166 Loop time of 1.783e-06 on 1 procs for 0 steps with 506 atoms 168.3% 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 | | 1.783e-06 | | |100.00 Nlocal: 506.000 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 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: 83820.0 ave 83820 max 83820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83820 Ave neighs/atom = 165.65217 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.683 | 4.683 | 4.683 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 -2040.0837 -2040.0837 10.600413 77.030125 6.9150957 319.50166 319.50166 397.38706 420.31801 140.79991 2.2697536 1684.7399 Loop time of 2.048e-06 on 1 procs for 0 steps with 506 atoms 195.3% 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 | | 2.048e-06 | | |100.00 Nlocal: 506.000 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41910.0 ave 41910 max 41910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83820.0 ave 83820 max 83820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83820 Ave neighs/atom = 165.65217 Neighbor list builds = 0 Dangerous builds = 0 506 -2040.08368000732 eV 2.269753569719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01