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 = 2.8548760 2.8548760 2.8548760 Created orthogonal box = (0.0000000 -44.961487 0.0000000) to (27.531427 44.961487 6.9929895) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4405528 4.3508354 4.6619930 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -44.961487 0.0000000) to (27.531427 44.961487 6.9929895) create_atoms CPU = 0.004 seconds 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4405528 4.3508354 4.6619930 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -44.961487 0.0000000) to (27.531427 44.961487 6.9929895) create_atoms CPU = 0.003 seconds 749 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1487 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.519 | 5.519 | 5.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5762.2139 0 -5762.2139 45437.23 82 0 -5943.8034 0 -5943.8034 2536.8901 Loop time of 3.44304 on 1 procs for 82 steps with 1487 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 = -5762.21393005715 -5943.79797558906 -5943.80339905879 Force two-norm initial, final = 297.25292 0.26880125 Force max component initial, final = 62.678121 0.031175021 Final line search alpha, max atom move = 1.0000000 0.031175021 Iterations, force evaluations = 82 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3654 | 3.3654 | 3.3654 | 0.0 | 97.74 Neigh | 0.029727 | 0.029727 | 0.029727 | 0.0 | 0.86 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02548 | | | 0.74 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6432.00 ave 6432 max 6432 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: 202974.0 ave 202974 max 202974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202974 Ave neighs/atom = 136.49899 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.520 | 5.520 | 5.520 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -5943.8034 0 -5943.8034 2536.8901 17312.599 84 0 -5943.818 0 -5943.818 3114.0236 17306.931 Loop time of 0.113441 on 1 procs for 2 steps with 1487 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5943.80339905879 -5943.81689450797 -5943.81795412266 Force two-norm initial, final = 26.262611 0.27645184 Force max component initial, final = 24.512764 0.033358476 Final line search alpha, max atom move = 0.00010718018 3.5753673e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11027 | 0.11027 | 0.11027 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069463 | 0.00069463 | 0.00069463 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002478 | | | 2.18 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6521.00 ave 6521 max 6521 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: 203050.0 ave 203050 max 203050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203050 Ave neighs/atom = 136.55010 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.658 | 5.658 | 5.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5943.818 0 -5943.818 3114.0236 Loop time of 6.384e-06 on 1 procs for 0 steps with 1487 atoms 172.3% 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 | | 6.384e-06 | | |100.00 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6535.00 ave 6535 max 6535 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: 203064.0 ave 203064 max 203064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203064 Ave neighs/atom = 136.55952 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.658 | 5.658 | 5.658 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 -5943.818 -5943.818 27.548526 89.922974 6.9863614 3114.0236 3114.0236 -2.0171825 9345.4017 -1.3137267 2.2209801 948.75617 Loop time of 6.485e-06 on 1 procs for 0 steps with 1487 atoms 293.0% 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 | | 6.485e-06 | | |100.00 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6535.00 ave 6535 max 6535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101532.0 ave 101532 max 101532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203064.0 ave 203064 max 203064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203064 Ave neighs/atom = 136.55952 Neighbor list builds = 0 Dangerous builds = 0 1487 -5733.52399936367 eV 2.22098011288749 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04