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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -69.695964 0.0000000) to (42.677732 69.695964 8.6222039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9355200 4.9780317 5.7481359 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9355200 4.9780317 5.7481359 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 ghost atom cutoff = 6 binsize = 3, bins = 15 47 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 4680 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 ghost atom cutoff = 6 binsize = 3, bins = 15 47 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.276 | 6.276 | 6.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20639.551 0 -20639.551 5609.4763 29 0 -20742.363 0 -20742.363 2142.128 Loop time of 3.31232 on 1 procs for 29 steps with 4680 atoms 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20639.5511210167 -20742.3455074114 -20742.362635126 Force two-norm initial, final = 111.33401 0.85581428 Force max component initial, final = 18.283429 0.14258610 Final line search alpha, max atom move = 1.0000000 0.14258610 Iterations, force evaluations = 29 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2993 | 3.2993 | 3.2993 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048913 | 0.0048913 | 0.0048913 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008129 | | | 0.25 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003.0 ave 11003 max 11003 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: 363960.0 ave 363960 max 363960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363960 Ave neighs/atom = 77.769231 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.276 | 6.276 | 6.276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -20742.363 0 -20742.363 2142.128 51292.899 30 0 -20742.371 0 -20742.371 1404.8896 51314.036 Loop time of 0.129195 on 1 procs for 1 steps with 4680 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20742.362635126 -20742.362635126 -20742.3708854773 Force two-norm initial, final = 38.802315 14.648988 Force max component initial, final = 38.772110 14.612009 Final line search alpha, max atom move = 2.5791735e-05 0.00037686906 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12822 | 0.12822 | 0.12822 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002029 | 0.0002029 | 0.0002029 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007679 | | | 0.59 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003.0 ave 11003 max 11003 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: 363756.0 ave 363756 max 363756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363756 Ave neighs/atom = 77.725641 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 ghost atom cutoff = 6 binsize = 3, bins = 15 47 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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/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) = 6.413 | 6.413 | 6.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20742.371 0 -20742.371 1404.8896 Loop time of 2.20002e-06 on 1 procs for 0 steps with 4680 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003.0 ave 11003 max 11003 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: 363708.0 ave 363708 max 363708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363708 Ave neighs/atom = 77.715385 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) = 6.413 | 6.413 | 6.413 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 -20742.371 -20742.371 42.695914 139.39193 8.6220837 1404.8896 1404.8896 -18.081902 4688.9747 -456.22392 2.2581212 1918.9052 Loop time of 2.60002e-06 on 1 procs for 0 steps with 4680 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003.0 ave 11003 max 11003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181854.0 ave 181854 max 181854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363708.0 ave 363708 max 363708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363708 Ave neighs/atom = 77.715385 Neighbor list builds = 0 Dangerous builds = 0 4680 -20742.3708854773 eV 2.25812115787225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03