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 = 3.6063026 3.6063026 3.6063026 Created orthogonal box = (0.0000000 -54.453975 0.0000000) to (38.504775 54.453975 5.1000820) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0797013 6.2096638 5.1000820 Created 911 atoms using lattice units in orthogonal box = (0.0000000 -54.453975 0.0000000) to (38.504775 54.453975 5.1000820) create_atoms CPU = 0.002 seconds 911 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0797013 6.2096638 5.1000820 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -54.453975 0.0000000) to (38.504775 54.453975 5.1000820) create_atoms CPU = 0.002 seconds 915 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1816 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_147603128437_004#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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7195.0751 0 -7195.0751 37415.261 112 0 -7611.6575 0 -7611.6575 -4031.738 Loop time of 10.4352 on 1 procs for 112 steps with 1816 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7195.07514766659 -7611.65027497536 -7611.65746373803 Force two-norm initial, final = 502.90639 0.37867670 Force max component initial, final = 104.79796 0.053500622 Final line search alpha, max atom move = 1.0000000 0.053500622 Iterations, force evaluations = 112 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.207 | 10.207 | 10.207 | 0.0 | 97.81 Neigh | 0.15437 | 0.15437 | 0.15437 | 0.0 | 1.48 Comm | 0.048042 | 0.048042 | 0.048042 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02618 | | | 0.25 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18860.0 ave 18860 max 18860 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: 1.11472e+06 ave 1.11472e+06 max 1.11472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114718 Ave neighs/atom = 613.83150 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -7611.6575 0 -7611.6575 -4031.738 21387.072 120 0 -7612.9171 0 -7612.9171 -42.852322 21334.987 Loop time of 0.53385 on 1 procs for 8 steps with 1816 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7611.657463738 -7612.91705187674 -7612.91714123722 Force two-norm initial, final = 321.64599 1.3016944 Force max component initial, final = 299.12380 0.79280070 Final line search alpha, max atom move = 0.00038556494 0.00030567616 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52427 | 0.52427 | 0.52427 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007887 | | | 1.48 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18847.0 ave 18847 max 18847 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: 1.11349e+06 ave 1.11349e+06 max 1.11349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113488 Ave neighs/atom = 613.15419 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7612.9171 0 -7612.9171 -42.852322 Loop time of 2.316e-06 on 1 procs for 0 steps with 1816 atoms 215.9% 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 | | 2.316e-06 | | |100.00 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18897.0 ave 18897 max 18897 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: 1.11532e+06 ave 1.11532e+06 max 1.11532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115318 Ave neighs/atom = 614.16189 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 12.62 | 12.62 | 12.62 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 -7612.9171 -7612.9171 38.633641 108.14475 5.106476 -42.852322 -42.852322 -59.735575 -55.06501 -13.75638 2.3982578 1142.7424 Loop time of 2.545e-06 on 1 procs for 0 steps with 1816 atoms 275.0% 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 | | 2.545e-06 | | |100.00 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18897.0 ave 18897 max 18897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557659.0 ave 557659 max 557659 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.11532e+06 ave 1.11532e+06 max 1.11532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115318 Ave neighs/atom = 614.16189 Neighbor list builds = 0 Dangerous builds = 0 1816 -7612.91714123722 eV 2.39825776709562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11