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 = 3.6150000 3.6150000 3.6150000 Created orthogonal box = (0.0000000 -56.929077 0.0000000) to (34.861797 56.929077 8.8549054) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6228706 5.5092655 5.9032703 Created 1485 atoms using lattice units in orthogonal box = (0.0000000 -56.929077 0.0000000) to (34.861797 56.929077 8.8549054) create_atoms CPU = 0.003 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6228706 5.5092655 5.9032703 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -56.929077 0.0000000) to (34.861797 56.929077 8.8549054) create_atoms CPU = 0.002 seconds 1491 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 9 29 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 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2976 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_128703483589_005#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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 6.975 | 6.975 | 6.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10153.19 0 -10153.19 39735.011 104 0 -10507.64 0 -10507.64 3837.765 Loop time of 4.93192 on 1 procs for 104 steps with 2976 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 = -10153.1899424313 -10507.629878991 -10507.6397745343 Force two-norm initial, final = 379.15266 0.32100975 Force max component initial, final = 104.62847 0.072904902 Final line search alpha, max atom move = 1.0000000 0.072904902 Iterations, force evaluations = 104 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7057 | 4.7057 | 4.7057 | 0.0 | 95.41 Neigh | 0.17399 | 0.17399 | 0.17399 | 0.0 | 3.53 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02939 | | | 0.60 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10922.0 ave 10922 max 10922 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: 526864.0 ave 526864 max 526864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526864 Ave neighs/atom = 177.03763 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.972 | 6.972 | 6.972 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -10507.64 0 -10507.64 3837.765 35147.775 108 0 -10507.84 0 -10507.84 1.3914911 35244.387 Loop time of 0.221458 on 1 procs for 4 steps with 2976 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10507.6397745342 -10507.8393697058 -10507.839566822 Force two-norm initial, final = 161.05995 0.33868586 Force max component initial, final = 112.59876 0.074596394 Final line search alpha, max atom move = 0.00046313312 3.4548060e-05 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21609 | 0.21609 | 0.21609 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078622 | 0.00078622 | 0.00078622 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004579 | | | 2.07 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624.0 ave 10624 max 10624 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: 526252.0 ave 526252 max 526252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526252 Ave neighs/atom = 176.83199 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 7.110 | 7.110 | 7.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10507.84 0 -10507.84 1.3914911 Loop time of 2.173e-06 on 1 procs for 0 steps with 2976 atoms 184.1% 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 | | 2.173e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616.0 ave 10616 max 10616 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: 525784.0 ave 525784 max 525784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525784 Ave neighs/atom = 176.67473 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 7.110 | 7.110 | 7.110 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 -10507.84 -10507.84 34.922817 114.09703 8.8451731 1.3914911 1.3914911 3.397017 1.490864 -0.71340762 2.3064694 949.81151 Loop time of 2.236e-06 on 1 procs for 0 steps with 2976 atoms 268.3% 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 | | 2.236e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616.0 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262892.0 ave 262892 max 262892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525784.0 ave 525784 max 525784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525784 Ave neighs/atom = 176.67473 Neighbor list builds = 0 Dangerous builds = 0 2976 -10507.8389688528 eV 2.30646936256913 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05