LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -46.186 0) to (10.8853 46.186 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04738 5.13137 5.13137 Created 218 atoms create_atoms CPU = 0.000197887 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04738 5.13137 5.13137 Created 218 atoms create_atoms CPU = 9.60827e-05 secs 218 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 426 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1764.9907 0 -1764.9907 5601.5933 282 0 -1790.1737 0 -1790.1737 -32884.568 Loop time of 0.804676 on 1 procs for 282 steps with 426 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1764.99071055 -1790.17219796 -1790.17369201 Force two-norm initial, final = 31.3228 0.135584 Force max component initial, final = 13.5505 0.0304377 Final line search alpha, max atom move = 1 0.0304377 Iterations, force evaluations = 282 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77375 | 0.77375 | 0.77375 | 0.0 | 96.16 Neigh | 0.0085649 | 0.0085649 | 0.0085649 | 0.0 | 1.06 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007337 | | | 0.91 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64072 ave 64072 max 64072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64072 Ave neighs/atom = 150.404 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -1790.1737 0 -1790.1737 -32884.568 5159.5733 301 0 -1793.0728 0 -1793.0728 12773.411 4987.7268 Loop time of 0.036268 on 1 procs for 19 steps with 426 atoms 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1790.17369201 -1793.07195527 -1793.0728476 Force two-norm initial, final = 235.639 2.69732 Force max component initial, final = 170.207 1.73882 Final line search alpha, max atom move = 0.00109899 0.00191094 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034049 | 0.034049 | 0.034049 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001636 | | | 4.51 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64028 ave 64028 max 64028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64028 Ave neighs/atom = 150.3 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.65 | 4.65 | 4.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1793.0728 0 -1793.0728 12773.411 Loop time of 9.53674e-07 on 1 procs for 0 steps with 426 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65560 ave 65560 max 65560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65560 Ave neighs/atom = 153.897 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) = 4.65 | 4.65 | 4.65 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 -1793.0728 -1793.0728 10.718047 92.371981 5.0378675 12773.411 12773.411 -549.96836 38445.544 424.65769 2.3491949 830.59842 Loop time of 9.53674e-07 on 1 procs for 0 steps with 426 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32780 ave 32780 max 32780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65560 ave 65560 max 65560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65560 Ave neighs/atom = 153.897 Neighbor list builds = 0 Dangerous builds = 0 426 -1793.07274603558 eV 2.34919486279894 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00