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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -41.8481 0) to (29.5885 41.8481 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74106 6.24545 5.11212 Created 538 atoms create_atoms CPU = 0.000296116 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74106 6.24545 5.11212 Created 538 atoms create_atoms CPU = 0.000203133 secs 538 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 16 1 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1066 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.303 | 6.303 | 6.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3741.9815 0 -3741.9815 6892.4262 46 0 -3765.5189 0 -3765.5189 -6513.7646 Loop time of 1.01028 on 1 procs for 46 steps with 1066 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 = -3741.98145066 -3765.51527049 -3765.51887588 Force two-norm initial, final = 28.787 0.159468 Force max component initial, final = 9.02097 0.0304311 Final line search alpha, max atom move = 1 0.0304311 Iterations, force evaluations = 46 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9795 | 0.9795 | 0.9795 | 0.0 | 96.95 Neigh | 0.022498 | 0.022498 | 0.022498 | 0.0 | 2.23 Comm | 0.0059845 | 0.0059845 | 0.0059845 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0023 | | | 0.23 Nlocal: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11837 ave 11837 max 11837 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: 491448 ave 491448 max 491448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491448 Ave neighs/atom = 461.021 Neighbor list builds = 2 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.684 | 6.684 | 6.684 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3765.5189 0 -3765.5189 -6513.7646 12659.889 50 0 -3765.6265 0 -3765.6265 -1412.0733 12611.863 Loop time of 0.061213 on 1 procs for 4 steps with 1066 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3765.51887588 -3765.62365755 -3765.62646823 Force two-norm initial, final = 68.7982 0.318285 Force max component initial, final = 59.1525 0.22657 Final line search alpha, max atom move = 0.000124962 2.83127e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060047 | 0.060047 | 0.060047 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008199 | | | 1.34 Nlocal: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11815 ave 11815 max 11815 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: 491876 ave 491876 max 491876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491876 Ave neighs/atom = 461.422 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.822 | 6.822 | 6.822 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3765.6265 0 -3765.6265 -1412.0733 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1066 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: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11815 ave 11815 max 11815 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: 492956 ave 492956 max 492956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492956 Ave neighs/atom = 462.435 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) = 6.822 | 6.822 | 6.822 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 -3765.6265 -3765.6265 29.489303 83.696206 5.1098593 -1412.0733 -1412.0733 -28.686337 -4190.4394 -17.094059 2.324301 498.03589 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1066 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 | | 1.907e-06 | | |100.00 Nlocal: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11815 ave 11815 max 11815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246478 ave 246478 max 246478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492956 ave 492956 max 492956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492956 Ave neighs/atom = 462.435 Neighbor list builds = 0 Dangerous builds = 0 1066 -3765.62646823435 eV 2.32430101389776 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01