LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -42.4559 0) to (51.9932 42.4559 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94208 5.45815 5.85897 Created 1694 atoms create_atoms CPU = 0.000762939 secs 1694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94208 5.45815 5.85897 Created 1694 atoms create_atoms CPU = 0.000632048 secs 1694 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 13 21 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 76 atoms, new total = 3312 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 7.48 | 7.48 | 7.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11513.807 0 -11513.807 7470.9886 52 0 -11618.956 0 -11618.956 -13115.993 Loop time of 3.85089 on 1 procs for 52 steps with 3312 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 = -11513.8069884 -11618.9456968 -11618.955894 Force two-norm initial, final = 79.7971 0.285814 Force max component initial, final = 6.24559 0.0383453 Final line search alpha, max atom move = 1 0.0383453 Iterations, force evaluations = 52 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8193 | 3.8193 | 3.8193 | 0.0 | 99.18 Neigh | 0.017621 | 0.017621 | 0.017621 | 0.0 | 0.46 Comm | 0.0073106 | 0.0073106 | 0.0073106 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006632 | | | 0.17 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11726 ave 11726 max 11726 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: 656242 ave 656242 max 656242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656242 Ave neighs/atom = 198.141 Neighbor list builds = 1 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.48 | 7.48 | 7.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -11618.956 0 -11618.956 -13115.993 38799.548 57 0 -11620.015 0 -11620.015 -2856.7578 38513.728 Loop time of 0.319646 on 1 procs for 5 steps with 3312 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11618.955894 -11620.0148285 -11620.0152933 Force two-norm initial, final = 403.151 0.355509 Force max component initial, final = 289.331 0.0493962 Final line search alpha, max atom move = 0.000239651 1.18379e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31711 | 0.31711 | 0.31711 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002043 | | | 0.64 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11412 ave 11412 max 11412 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: 655982 ave 655982 max 655982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655982 Ave neighs/atom = 198.062 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 7.615 | 7.615 | 7.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11620.015 0 -11620.015 -2856.7578 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11422 ave 11422 max 11422 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: 656564 ave 656564 max 656564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656564 Ave neighs/atom = 198.238 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) = 7.615 | 7.615 | 7.615 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 -11620.015 -11620.015 51.814951 84.911714 8.7537243 -2856.7578 -2856.7578 -2.0478439 -8567.1071 -1.1183797 2.3931265 1532.9826 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11422 ave 11422 max 11422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328282 ave 328282 max 328282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656564 ave 656564 max 656564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656564 Ave neighs/atom = 198.238 Neighbor list builds = 0 Dangerous builds = 0 3312 -11620.0152933059 eV 2.39312648915297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04