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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -77.485096 0.0000000) to (44.733703 77.485096 7.0148043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6000545 5.9275118 7.0148043 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -77.485096 0.0000000) to (44.733703 77.485096 7.0148043) create_atoms CPU = 0.009 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6000545 5.9275118 7.0148043 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -77.485096 0.0000000) to (44.733703 77.485096 7.0148043) create_atoms CPU = 0.008 seconds 1466 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 = 13 45 3 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 28 atoms, new total = 2904 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 = 13 45 3 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) = 5.786 | 5.786 | 5.786 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9682.4929 0 -9682.4929 388.28403 71 0 -9713.4133 0 -9713.4133 -3569.3246 Loop time of 39.2677 on 1 procs for 71 steps with 2904 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 = -9682.49292083864 -9713.40548617774 -9713.41328849222 Force two-norm initial, final = 25.149676 0.24925257 Force max component initial, final = 4.5387247 0.035534473 Final line search alpha, max atom move = 1.0000000 0.035534473 Iterations, force evaluations = 71 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.084 | 39.084 | 39.084 | 0.0 | 99.53 Neigh | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.30 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03846 | | | 0.10 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9564.00 ave 9564 max 9564 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: 227712.0 ave 227712 max 227712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227712 Ave neighs/atom = 78.413223 Neighbor list builds = 3 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 = 13 45 3 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.786 | 5.786 | 5.786 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -9713.4133 0 -9713.4133 -3569.3246 48629.364 74 0 -9713.5784 0 -9713.5784 -869.86531 48457.323 Loop time of 1.81187 on 1 procs for 3 steps with 2904 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9713.41328849221 -9713.57769536548 -9713.57838742005 Force two-norm initial, final = 130.15088 0.26095343 Force max component initial, final = 97.630068 0.035452183 Final line search alpha, max atom move = 0.00027737004 9.8333734e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8057 | 1.8057 | 1.8057 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011527 | 0.0011527 | 0.0011527 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005019 | | | 0.28 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9561.00 ave 9561 max 9561 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: 227724.0 ave 227724 max 227724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227724 Ave neighs/atom = 78.417355 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 = 13 45 3 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) = 5.924 | 5.924 | 5.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9713.5784 0 -9713.5784 -869.86531 Loop time of 6.465e-06 on 1 procs for 0 steps with 2904 atoms 185.6% 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 | | 6.465e-06 | | |100.00 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9564.00 ave 9564 max 9564 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: 229572.0 ave 229572 max 229572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229572 Ave neighs/atom = 79.053719 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 = 13 45 3 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) = 5.924 | 5.924 | 5.924 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 -9713.5784 -9713.5784 44.638659 154.97019 7.0048704 -869.86531 -869.86531 0.15434318 -2609.1147 -0.63557872 2.4963092 1613.8776 Loop time of 7.497e-06 on 1 procs for 0 steps with 2904 atoms 266.8% 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 | | 7.497e-06 | | |100.00 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9564.00 ave 9564 max 9564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114786.0 ave 114786 max 114786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229572.0 ave 229572 max 229572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229572 Ave neighs/atom = 79.053719 Neighbor list builds = 0 Dangerous builds = 0 2904 -9713.57838742005 eV 2.49630920997213 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43