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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -62.549673 0.0000000) to (25.534323 62.549673 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -62.549673 0.0000000) to (25.534323 62.549673 8.8453489) create_atoms CPU = 0.002 seconds 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -62.549673 0.0000000) to (25.534323 62.549673 8.8453489) create_atoms CPU = 0.002 seconds 1202 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2364 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_150993986463_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9967.266 0 -9967.266 -7004.2111 522 0 -10043.668 0 -10043.668 -23669.145 Loop time of 128.573 on 1 procs for 522 steps with 2364 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9967.26595960308 -10043.6599314994 -10043.6681447996 Force two-norm initial, final = 8.9198225 0.28215796 Force max component initial, final = 2.6143487 0.040559580 Final line search alpha, max atom move = 0.95950846 0.038917260 Iterations, force evaluations = 522 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.8 | 127.8 | 127.8 | 0.0 | 99.40 Neigh | 0.46889 | 0.46889 | 0.46889 | 0.0 | 0.36 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1706 | | | 0.13 Nlocal: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6732.00 ave 6732 max 6732 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: 162116.0 ave 162116 max 162116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162116 Ave neighs/atom = 68.576988 Neighbor list builds = 17 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press Volume 522 0 -10043.668 0 -10043.668 -23669.145 28254.938 549 0 -10057.119 0 -10057.119 4137.2276 27774.619 Loop time of 3.97165 on 1 procs for 27 steps with 2364 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 = -10043.6681447996 -10057.1149678647 -10057.1190334902 Force two-norm initial, final = 1052.2783 1.1269060 Force max component initial, final = 1045.6042 0.11687800 Final line search alpha, max atom move = 9.0429787e-05 1.0569253e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9475 | 3.9475 | 3.9475 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031069 | 0.0031069 | 0.0031069 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02103 | | | 0.53 Nlocal: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 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: 161856.0 ave 161856 max 161856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161856 Ave neighs/atom = 68.467005 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.314 | 5.314 | 5.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10057.119 0 -10057.119 4137.2276 Loop time of 3.637e-06 on 1 procs for 0 steps with 2364 atoms 165.0% 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 | | 3.637e-06 | | |100.00 Nlocal: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736.00 ave 6736 max 6736 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: 162622.0 ave 162622 max 162622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162622 Ave neighs/atom = 68.791032 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.314 | 5.314 | 5.314 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 -10057.119 -10057.119 24.869474 125.09935 8.9274305 4137.2276 4137.2276 6.5665501 12407.508 -2.3919236 2.3947812 13648.331 Loop time of 3.493e-06 on 1 procs for 0 steps with 2364 atoms 171.8% 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 | | 3.493e-06 | | |100.00 Nlocal: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736.00 ave 6736 max 6736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81311.0 ave 81311 max 81311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162622.0 ave 162622 max 162622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162622 Ave neighs/atom = 68.791032 Neighbor list builds = 0 Dangerous builds = 0 2364 -10057.1190334902 eV 2.39478115155934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:13