LAMMPS (24 Jan 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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -58.7103 0) to (20.756 58.7103 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66072 6.22647 5.10976 Created 530 atoms create_atoms CPU = 0.001508 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66072 6.22647 5.10976 Created 530 atoms create_atoms CPU = 0.00133395 secs 530 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 23 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1044 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.32 | 6.32 | 6.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3607.3823 0 -3607.3823 86.356637 80 0 -3637.4002 0 -3637.4002 -13287.212 Loop time of 1.86411 on 1 procs for 80 steps with 1044 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3607.38232909 -3637.39658649 -3637.40018905 Force two-norm initial, final = 18.9065 0.235721 Force max component initial, final = 4.72223 0.0234954 Final line search alpha, max atom move = 1 0.0234954 Iterations, force evaluations = 80 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.829 | 1.829 | 1.829 | 0.0 | 98.11 Neigh | 0.016449 | 0.016449 | 0.016449 | 0.0 | 0.88 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005531 | | | 0.30 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11276 ave 11276 max 11276 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: 399656 ave 399656 max 399656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399656 Ave neighs/atom = 382.812 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.32 | 6.32 | 6.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -3637.4002 0 -3637.4002 -13287.212 12453.401 89 0 -3638.0625 0 -3638.0625 -2256.3445 12348.307 Loop time of 0.121933 on 1 procs for 9 steps with 1044 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 = -3637.40018905 -3638.06083481 -3638.06252967 Force two-norm initial, final = 167.584 2.37359 Force max component initial, final = 155.569 2.15857 Final line search alpha, max atom move = 0.000157526 0.000340031 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11878 | 0.11878 | 0.11878 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002287 | | | 1.88 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11346 ave 11346 max 11346 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: 401480 ave 401480 max 401480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401480 Ave neighs/atom = 384.559 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.458 | 6.458 | 6.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3638.0625 0 -3638.0625 -2256.3445 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1044 atoms 139.8% 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11376 ave 11376 max 11376 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: 404832 ave 404832 max 404832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404832 Ave neighs/atom = 387.77 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) = 6.458 | 6.458 | 6.458 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 -3638.0625 -3638.0625 20.585856 117.42064 5.1085076 -2256.3445 -2256.3445 -277.77632 -6370.0201 -121.237 2.381262 621.43304 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11376 ave 11376 max 11376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202416 ave 202416 max 202416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404832 ave 404832 max 404832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404832 Ave neighs/atom = 387.77 Neighbor list builds = 0 Dangerous builds = 0 1044 -3638.06252966727 eV 2.38126199474221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02