LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -73.3527 0) to (36.6743 73.3527 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47248 4.47248 4.05 Created 657 atoms create_atoms CPU = 0.000274897 secs 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47248 4.47248 4.05 Created 657 atoms create_atoms CPU = 0.000142097 secs 657 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 34 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1299 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4350.9247 0 -4350.9247 -1892.9674 211 0 -4356.3075 0 -4356.3075 -4655.1483 Loop time of 1.96398 on 1 procs for 211 steps with 1299 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4350.92469856 -4356.3075283 -4356.3075283 Force two-norm initial, final = 6.28753 1.96318e-05 Force max component initial, final = 1.55302 1.96835e-06 Final line search alpha, max atom move = 1 1.96835e-06 Iterations, force evaluations = 211 415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02047 | 0.02047 | 0.02047 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01143 | | | 0.58 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 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: 225860 ave 225860 max 225860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225860 Ave neighs/atom = 173.872 Neighbor list builds = 0 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 : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211 0 -4356.3075 0 -4356.3075 -4655.1483 21790.284 1211 0 -4356.4016 0 -4356.4016 -1596.1601 21704.87 Loop time of 10.4466 on 1 procs for 1000 steps with 1299 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4356.3075283 -4356.40161872 -4356.40161873 Force two-norm initial, final = 66.4725 0.000666412 Force max component initial, final = 50.6058 0.000655856 Final line search alpha, max atom move = 0.769616 0.000504757 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.014 | 10.014 | 10.014 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.97 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3311 | | | 3.17 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9864 ave 9864 max 9864 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: 225930 ave 225930 max 225930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225930 Ave neighs/atom = 173.926 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.629 | 5.629 | 5.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4356.4016 0 -4356.4016 -1596.1601 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022 ave 10022 max 10022 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: 226060 ave 226060 max 226060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226060 Ave neighs/atom = 174.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 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 -4356.4016 -4356.4016 36.584066 146.70534 4.0440759 -1596.1601 -1596.1601 -0.0022092882 -4788.4296 -0.048342163 2.5275163 307.52869 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113030 ave 113030 max 113030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226060 ave 226060 max 226060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226060 Ave neighs/atom = 174.026 Neighbor list builds = 0 Dangerous builds = 0 1299 -4348.50445916633 eV 2.52751628844125 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12