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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -41.051137 0.0000000) to (3.6284422 41.051137 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6284422 5.1313921 5.1313921 Created 64 atoms using lattice units in orthogonal box = (0.0000000 -41.051137 0.0000000) to (3.6284422 41.051137 5.1313921) create_atoms CPU = 0.001 seconds 64 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6284422 5.1313921 5.1313921 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -41.051137 0.0000000) to (3.6284422 41.051137 5.1313921) create_atoms CPU = 0.000 seconds 66 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 1 22 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 130 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 1 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.448 | 4.448 | 4.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -188.54009 0 -188.54009 508235.33 136 0 -545.8103 0 -545.8103 6171.1641 Loop time of 0.327045 on 1 procs for 136 steps with 130 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 = -188.540086770613 -545.809799231387 -545.810297276259 Force two-norm initial, final = 1415.1371 0.065927498 Force max component initial, final = 697.55554 0.013454506 Final line search alpha, max atom move = 1.0000000 0.013454506 Iterations, force evaluations = 136 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3163 | 0.3163 | 0.3163 | 0.0 | 96.72 Neigh | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.41 Comm | 0.0064065 | 0.0064065 | 0.0064065 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002992 | | | 0.91 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032.00 ave 3032 max 3032 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: 19672.0 ave 19672 max 19672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19672 Ave neighs/atom = 151.32308 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 1 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.450 | 4.450 | 4.450 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -545.8103 0 -545.8103 6171.1641 1528.6589 477 0 -553.9603 0 -553.9603 455.72659 1527.9049 Loop time of 0.55493 on 1 procs for 341 steps with 130 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 = -545.810297276259 -553.959946927895 -553.96029550217 Force two-norm initial, final = 79.870356 1.2965073 Force max component initial, final = 70.566733 0.93943931 Final line search alpha, max atom move = 0.0013061603 0.0012270583 Iterations, force evaluations = 341 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50051 | 0.50051 | 0.50051 | 0.0 | 90.19 Neigh | 0.0053637 | 0.0053637 | 0.0053637 | 0.0 | 0.97 Comm | 0.0097261 | 0.0097261 | 0.0097261 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03933 | | | 7.09 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864.00 ave 2864 max 2864 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: 20460.0 ave 20460 max 20460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20460 Ave neighs/atom = 157.38462 Neighbor list builds = 4 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -553.9603 0 -553.9603 455.72659 Loop time of 1.85e-06 on 1 procs for 0 steps with 130 atoms 162.2% 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 | | 1.85e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868.00 ave 2868 max 2868 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: 20640.0 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20640 Ave neighs/atom = 158.76923 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.576 | 4.576 | 4.576 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 -553.9603 -553.9603 4.0009043 77.236372 4.9444307 455.72659 455.72659 411.57461 926.72194 28.88322 2.4247206 73.685304 Loop time of 1.706e-06 on 1 procs for 0 steps with 130 atoms 175.8% 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 | | 1.706e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868.00 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10320.0 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20640.0 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20640 Ave neighs/atom = 158.76923 Neighbor list builds = 0 Dangerous builds = 0 130 -553.960295502169 eV 2.42472062365395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01