LAMMPS (19 Mar 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 = 3.52 3.52 3.52 Created orthogonal box = (0 -45.6279 0) to (26.3413 45.6279 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64456 5.43148 6.09682 Created 676 atoms create_atoms CPU = 0.000538111 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64456 5.43148 6.09682 Created 674 atoms create_atoms CPU = 0.000545025 secs 674 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 8 27 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1332 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5878.7038 0 -5878.7038 4583.1186 57 0 -5904.7411 0 -5904.7411 -2231.8499 Loop time of 0.284553 on 1 procs for 57 steps with 1332 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 = -5878.7037643 -5904.73571911 -5904.74110892 Force two-norm initial, final = 31.5831 0.241572 Force max component initial, final = 6.4004 0.0412953 Final line search alpha, max atom move = 1 0.0412953 Iterations, force evaluations = 57 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27484 | 0.27484 | 0.27484 | 0.0 | 96.58 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 1.35 Comm | 0.0034797 | 0.0034797 | 0.0034797 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002403 | | | 0.84 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 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: 175866 ave 175866 max 175866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175866 Ave neighs/atom = 132.032 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -5904.7411 0 -5904.7411 -2231.8499 14655.504 59 0 -5904.7544 0 -5904.7544 -1094.9402 14646.109 Loop time of 0.0168622 on 1 procs for 2 steps with 1332 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 = -5904.74110893 -5904.75319357 -5904.75439614 Force two-norm initial, final = 27.0977 0.248963 Force max component initial, final = 27.0866 0.0417501 Final line search alpha, max atom move = 0.000124819 5.21122e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01618 | 0.01618 | 0.01618 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005088 | | | 3.02 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 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: 175802 ave 175802 max 175802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175802 Ave neighs/atom = 131.983 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5904.7544 0 -5904.7544 -1094.9402 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 atoms 314.6% 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 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: 175802 ave 175802 max 175802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175802 Ave neighs/atom = 131.983 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) = 5.231 | 5.231 | 5.231 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 -5904.7544 -5904.7544 26.349958 91.255869 6.0909008 -1094.9402 -1094.9402 -4.4559733 -3279.1843 -1.1804655 2.3000023 694.66447 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1332 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87901 ave 87901 max 87901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175802 ave 175802 max 175802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175802 Ave neighs/atom = 131.983 Neighbor list builds = 0 Dangerous builds = 0 1332 -5904.75439613504 eV 2.30000230495004 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00