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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -70.0845 0) to (70.0803 70.0845 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81894 5.81894 4.21072 Created 1110 atoms create_atoms CPU = 0.000450134 secs 1110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.81894 5.81894 4.21072 Created 1110 atoms create_atoms CPU = 0.000282049 secs 1110 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2192 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.065 | 6.065 | 6.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8147.156 0 -8147.156 56.086499 417 0 -8161.3152 0 -8161.3152 -2069.4651 Loop time of 7.13351 on 1 procs for 417 steps with 2192 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 = -8147.15602928 -8161.31517404 -8161.31517404 Force two-norm initial, final = 17.225 1.61843e-07 Force max component initial, final = 3.16463 1.99747e-08 Final line search alpha, max atom move = 1 1.99747e-08 Iterations, force evaluations = 417 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9965 | 6.9965 | 6.9965 | 0.0 | 98.08 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 0.35 Comm | 0.07153 | 0.07153 | 0.07153 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04064 | | | 0.57 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14797 ave 14797 max 14797 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: 377200 ave 377200 max 377200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377200 Ave neighs/atom = 172.08 Neighbor list builds = 3 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 : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.576 | 9.576 | 9.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 417 0 -8161.3152 0 -8161.3152 -2069.4651 41362.283 1417 0 -8161.4187 0 -8161.4187 -367.76833 41182.781 Loop time of 16.1107 on 1 procs for 1000 steps with 2192 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8161.31517404 -8161.41867826 -8161.41867831 Force two-norm initial, final = 67.3317 0.0249172 Force max component initial, final = 47.9841 0.0179614 Final line search alpha, max atom move = 0.100031 0.00179669 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.93 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4957 | | | 3.08 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14816 ave 14816 max 14816 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: 377376 ave 377376 max 377376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377376 Ave neighs/atom = 172.161 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 9.339 | 9.339 | 9.339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8161.4187 0 -8161.4187 -367.76833 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14847 ave 14847 max 14847 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: 378344 ave 378344 max 378344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378344 Ave neighs/atom = 172.602 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) = 9.339 | 9.339 | 9.339 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 -8161.4187 -8161.4187 69.923469 140.16907 4.2018497 -367.76833 -367.76833 0.69720695 -1104.248 0.24579676 2.7354892 1430.261 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2192 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 | | 2.146e-06 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14847 ave 14847 max 14847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189172 ave 189172 max 189172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378344 ave 378344 max 378344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378344 Ave neighs/atom = 172.602 Neighbor list builds = 0 Dangerous builds = 0 2192 -7950.87887574824 eV 2.73548924546299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23