LAMMPS (24 Dec 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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -68.958756 0.0000000) to (39.811275 68.958756 6.2429061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8737947 5.2752575 6.2429061 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8737947 5.2752575 6.2429061 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 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 ghost atom cutoff = 6 binsize = 3, bins = 14 46 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2902 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 46 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.777 | 5.777 | 5.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12246.384 0 -12246.384 -2198.8782 586 0 -12351.125 0 -12351.125 -21284.78 Loop time of 52.5501 on 1 procs for 586 steps with 2902 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12246.3836068134 -12351.1140189242 -12351.1252510629 Force two-norm initial, final = 29.997053 0.34777211 Force max component initial, final = 5.4114243 0.10195460 Final line search alpha, max atom move = 1.0000000 0.10195460 Iterations, force evaluations = 586 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.287 | 52.287 | 52.287 | 0.0 | 99.50 Neigh | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.27 Comm | 0.060244 | 0.060244 | 0.060244 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06244 | | | 0.12 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9089.00 ave 9089 max 9089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190400.0 ave 190400 max 190400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190400 Ave neighs/atom = 65.609924 Neighbor list builds = 19 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.777 | 5.777 | 5.777 Mbytes Step Temp E_pair E_mol TotEng Press Volume 586 0 -12351.125 0 -12351.125 -21284.78 34277.75 599 0 -12354.588 0 -12354.588 -6127.9823 33947.36 Loop time of 0.728546 on 1 procs for 13 steps with 2902 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 = -12351.1252510628 -12354.5877883612 -12354.5878621456 Force two-norm initial, final = 623.76267 1.0996055 Force max component initial, final = 611.52734 0.28389016 Final line search alpha, max atom move = 0.00039523874 0.00011220439 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72425 | 0.72425 | 0.72425 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007802 | 0.0007802 | 0.0007802 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003511 | | | 0.48 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9113.00 ave 9113 max 9113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190476.0 ave 190476 max 190476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190476 Ave neighs/atom = 65.636113 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 ghost atom cutoff = 6 binsize = 3, bins = 14 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12354.588 0 -12354.588 -6127.9823 Loop time of 2.1e-06 on 1 procs for 0 steps with 2902 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104.00 ave 9104 max 9104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191252.0 ave 191252 max 191252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191252 Ave neighs/atom = 65.903515 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) = 5.532 | 5.532 | 5.532 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 -12354.588 -12354.588 39.350802 137.91751 6.2550819 -6127.9823 -6127.9823 13.243482 -18406.593 9.4030351 2.2626628 5021.8921 Loop time of 2.4e-06 on 1 procs for 0 steps with 2902 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104.00 ave 9104 max 9104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95626.0 ave 95626 max 95626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191252.0 ave 191252 max 191252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191252 Ave neighs/atom = 65.903515 Neighbor list builds = 0 Dangerous builds = 0 2902 -12354.5878621456 eV 2.26266280176582 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:53