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 = 3.615 3.615 3.615 Created orthogonal box = (0 -51.6361 0) to (36.5097 51.6361 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72701 4.55581 5.11238 Created 824 atoms create_atoms CPU = 0.000331879 secs 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72701 4.55581 5.11238 Created 824 atoms create_atoms CPU = 0.000272036 secs 824 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 30 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1632 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.525 | 5.525 | 5.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5688.5589 0 -5688.5589 20032.074 19 0 -5759.6891 0 -5759.6891 4495.0539 Loop time of 0.131533 on 1 procs for 19 steps with 1632 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5688.55894964 -5759.68535924 -5759.68913368 Force two-norm initial, final = 69.1991 0.180555 Force max component initial, final = 9.80648 0.0152669 Final line search alpha, max atom move = 1 0.0152669 Iterations, force evaluations = 19 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12832 | 0.12832 | 0.12832 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001399 | | | 1.06 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 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: 217248 ave 217248 max 217248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217248 Ave neighs/atom = 133.118 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.525 | 5.525 | 5.525 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -5759.6891 0 -5759.6891 4495.0539 19275.936 22 0 -5759.7833 0 -5759.7833 108.71504 19336.981 Loop time of 0.0247231 on 1 procs for 3 steps with 1632 atoms 121.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5759.68913368 -5759.7827816 -5759.78329759 Force two-norm initial, final = 81.1037 0.195855 Force max component initial, final = 66.2989 0.0211181 Final line search alpha, max atom move = 0.000281019 5.93459e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023522 | 0.023522 | 0.023522 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008872 | | | 3.59 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 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: 215744 ave 215744 max 215744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215744 Ave neighs/atom = 132.196 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.663 | 5.663 | 5.663 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5759.7833 0 -5759.7833 108.71504 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1632 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: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 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: 215712 ave 215712 max 215712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215712 Ave neighs/atom = 132.176 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) = 5.663 | 5.663 | 5.663 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 -5759.7833 -5759.7833 36.586087 103.27229 5.1178661 108.71504 108.71504 0.21982685 325.93173 -0.0064258895 2.4012027 469.2173 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1632 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 | | 1.907e-06 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107856 ave 107856 max 107856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215712 ave 215712 max 215712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215712 Ave neighs/atom = 132.176 Neighbor list builds = 0 Dangerous builds = 0 1632 -5759.78329758974 eV 2.4012027246039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00