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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 -36.910663 0.0000000) to (45.206145 36.910663 8.6204737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7535094 5.3688237 5.7469825 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -36.910663 0.0000000) to (45.206145 36.910663 8.6204737) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7535094 5.3688237 5.7469825 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -36.910663 0.0000000) to (45.206145 36.910663 8.6204737) create_atoms CPU = 0.002 seconds 1321 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 = 12 20 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 2617 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 = 12 20 3 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) = 6.460 | 6.460 | 6.460 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10765.486 0 -10765.486 81714.467 210 0 -11583.636 0 -11583.636 -1623.1322 Loop time of 8.84548 on 1 procs for 210 steps with 2617 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 = -10765.4858260129 -11583.6258522281 -11583.6356559727 Force two-norm initial, final = 1278.7926 0.36334240 Force max component initial, final = 233.20456 0.064512488 Final line search alpha, max atom move = 1.0000000 0.064512488 Iterations, force evaluations = 210 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6141 | 8.6141 | 8.6141 | 0.0 | 97.38 Neigh | 0.145 | 0.145 | 0.145 | 0.0 | 1.64 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04976 | | | 0.56 Nlocal: 2617.00 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8956.00 ave 8956 max 8956 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: 453650.0 ave 453650 max 453650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453650 Ave neighs/atom = 173.34734 Neighbor list builds = 5 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 = 12 20 3 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 : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.460 | 6.460 | 6.460 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210 0 -11583.636 0 -11583.636 -1623.1322 28768.052 213 0 -11583.718 0 -11583.718 -1.24888 28741.466 Loop time of 0.134245 on 1 procs for 3 steps with 2617 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 = -11583.6356559727 -11583.71782185 -11583.718218151 Force two-norm initial, final = 84.290531 0.62872282 Force max component initial, final = 58.800212 0.37084898 Final line search alpha, max atom move = 0.00015352808 5.6935731e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13111 | 0.13111 | 0.13111 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044028 | 0.00044028 | 0.00044028 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002692 | | | 2.01 Nlocal: 2617.00 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958.00 ave 8958 max 8958 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: 454076.0 ave 454076 max 454076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454076 Ave neighs/atom = 173.51013 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 = 12 20 3 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) = 6.598 | 6.598 | 6.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11583.718 0 -11583.718 -1.24888 Loop time of 1.648e-06 on 1 procs for 0 steps with 2617 atoms 182.0% 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 | | 1.648e-06 | | |100.00 Nlocal: 2617.00 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958.00 ave 8958 max 8958 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: 454072.0 ave 454072 max 454072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454072 Ave neighs/atom = 173.50860 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 = 12 20 3 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) = 6.598 | 6.598 | 6.598 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 -11583.718 -11583.718 45.158363 73.922098 8.6098669 -1.24888 -1.24888 20.650912 -8.1791644 -16.218388 2.2317462 1402.0011 Loop time of 2.081e-06 on 1 procs for 0 steps with 2617 atoms 192.2% 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 | | 2.081e-06 | | |100.00 Nlocal: 2617.00 ave 2617 max 2617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958.00 ave 8958 max 8958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227036.0 ave 227036 max 227036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454072.0 ave 454072 max 454072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454072 Ave neighs/atom = 173.50860 Neighbor list builds = 0 Dangerous builds = 0 2617 -11583.718218151 eV 2.23174624076093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09