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 = 3.5200004 3.5200004 3.5200004 Created orthogonal box = (0.0000000 -36.918075 0.0000000) to (45.215223 36.918075 8.6222048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7546648 5.3699019 5.7481365 Created 1316 atoms using lattice units in orthogonal box = (0.0000000 -36.918075 0.0000000) to (45.215223 36.918075 8.6222048) create_atoms CPU = 0.002 seconds 1316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7546648 5.3699019 5.7481365 Created 1322 atoms using lattice units in orthogonal box = (0.0000000 -36.918075 0.0000000) to (45.215223 36.918075 8.6222048) create_atoms CPU = 0.002 seconds 1322 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2638 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_418978237058_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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.463 | 6.463 | 6.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11307.512 0 -11307.512 21683.942 69 0 -11685.849 0 -11685.849 13898.894 Loop time of 2.66736 on 1 procs for 69 steps with 2638 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11307.511894673 -11685.8385662257 -11685.8490241767 Force two-norm initial, final = 107.14821 0.36115481 Force max component initial, final = 10.810150 0.065674945 Final line search alpha, max atom move = 1.0000000 0.065674945 Iterations, force evaluations = 69 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5534 | 2.5534 | 2.5534 | 0.0 | 95.73 Neigh | 0.086863 | 0.086863 | 0.086863 | 0.0 | 3.26 Comm | 0.01128 | 0.01128 | 0.01128 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01583 | | | 0.59 Nlocal: 2638.00 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9091.00 ave 9091 max 9091 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: 459628.0 ave 459628 max 459628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459628 Ave neighs/atom = 174.23351 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.463 | 6.463 | 6.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -11685.849 0 -11685.849 13898.894 28785.386 78 0 -11687.631 0 -11687.631 -162.46933 29015.817 Loop time of 0.258496 on 1 procs for 9 steps with 2638 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 = -11685.8490241767 -11687.6295861313 -11687.6312595176 Force two-norm initial, final = 490.06551 5.3975332 Force max component initial, final = 432.75221 3.7720429 Final line search alpha, max atom move = 9.4525027e-05 0.00035655245 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25187 | 0.25187 | 0.25187 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086836 | 0.00086836 | 0.00086836 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005754 | | | 2.23 Nlocal: 2638.00 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9086.00 ave 9086 max 9086 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: 459660.0 ave 459660 max 459660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459660 Ave neighs/atom = 174.24564 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.601 | 6.601 | 6.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11687.631 0 -11687.631 -162.46933 Loop time of 2.405e-06 on 1 procs for 0 steps with 2638 atoms 166.3% 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 | | 2.405e-06 | | |100.00 Nlocal: 2638.00 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035.00 ave 9035 max 9035 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: 458700.0 ave 458700 max 458700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458700 Ave neighs/atom = 173.88173 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.601 | 6.601 | 6.601 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 -11687.631 -11687.631 45.257811 74.447959 8.6116914 -162.46933 -162.46933 -188.8203 -90.559439 -208.02824 2.1989282 1413.2474 Loop time of 2.729e-06 on 1 procs for 0 steps with 2638 atoms 293.1% 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 | | 2.729e-06 | | |100.00 Nlocal: 2638.00 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035.00 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229350.0 ave 229350 max 229350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458700.0 ave 458700 max 458700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458700 Ave neighs/atom = 173.88173 Neighbor list builds = 0 Dangerous builds = 0 2638 -11687.6312595176 eV 2.19892821962168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03