LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -46.718451 0.0000000) to (26.970829 46.718451 6.2425340) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7794634 5.5612913 6.2425340 Created 676 atoms create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7794634 5.5612913 6.2425340 Created 676 atoms create_atoms CPU = 0.001 seconds 676 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 29 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1329 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5346.8184 0 -5346.8184 50375.045 297 0 -5580.2745 0 -5580.2745 -11959.574 Loop time of 15.6696 on 1 procs for 297 steps with 1329 atoms 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5346.81844667612 -5580.26947385447 -5580.27451562778 Force two-norm initial, final = 245.75415 0.29010194 Force max component initial, final = 52.847154 0.11478582 Final line search alpha, max atom move = 1.0000000 0.11478582 Iterations, force evaluations = 297 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.606 | 15.606 | 15.606 | 0.0 | 99.59 Neigh | 0.020639 | 0.020639 | 0.020639 | 0.0 | 0.13 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01837 | | | 0.12 Nlocal: 1329.00 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572.00 ave 5572 max 5572 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: 128378.0 ave 128378 max 128378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128378 Ave neighs/atom = 96.597442 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.069 | 5.069 | 5.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -5580.2745 0 -5580.2745 -11959.574 15731.627 310 0 -5582.2568 0 -5582.2568 -6351.9245 15675.626 Loop time of 0.273947 on 1 procs for 13 steps with 1329 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 = -5580.27451562778 -5582.25522327786 -5582.25684279067 Force two-norm initial, final = 264.08423 1.7541250 Force max component initial, final = 239.71417 0.45470799 Final line search alpha, max atom move = 0.00018917190 8.6017973e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27152 | 0.27152 | 0.27152 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004896 | 0.0004896 | 0.0004896 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00194 | | | 0.71 Nlocal: 1329.00 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5564.00 ave 5564 max 5564 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: 128662.0 ave 128662 max 128662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128662 Ave neighs/atom = 96.811136 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.207 | 5.207 | 5.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5582.2568 0 -5582.2568 -6351.9245 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1329 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1329.00 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5551.00 ave 5551 max 5551 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: 129618.0 ave 129618 max 129618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129618 Ave neighs/atom = 97.530474 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.207 | 5.207 | 5.207 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 -5582.2568 -5582.2568 26.640455 93.436902 6.2974514 -6351.9245 -6351.9245 7.6207193 -19016.51 -46.883708 2.2953393 2676.1157 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1329 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1329.00 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5551.00 ave 5551 max 5551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64809.0 ave 64809 max 64809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129618.0 ave 129618 max 129618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129618 Ave neighs/atom = 97.530474 Neighbor list builds = 0 Dangerous builds = 0 1329 -5582.25684279067 eV 2.29533926708424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16