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 -39.1058 0) to (13.0341 39.1058 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0131 5.0131 3.615 Created 158 atoms create_atoms CPU = 0.000143051 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0131 5.0131 3.615 Created 158 atoms create_atoms CPU = 4.60148e-05 secs 158 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 = 4 23 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 6 atoms, new total = 310 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 = 4 23 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1076.3867 0 -1076.3867 18605.499 69 0 -1092.7329 0 -1092.7329 -2026.7663 Loop time of 0.0815561 on 1 procs for 69 steps with 310 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1076.38673903 -1092.73216998 -1092.73292876 Force two-norm initial, final = 20.7553 0.0928514 Force max component initial, final = 8.00972 0.0229703 Final line search alpha, max atom move = 1 0.0229703 Iterations, force evaluations = 69 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07719 | 0.07719 | 0.07719 | 0.0 | 94.65 Neigh | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 2.14 Comm | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008175 | | | 1.00 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 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: 40880 ave 40880 max 40880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40880 Ave neighs/atom = 131.871 Neighbor list builds = 2 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1092.7329 0 -1092.7329 -2026.7663 3685.1881 73 0 -1092.7432 0 -1092.7432 -414.23881 3680.8355 Loop time of 0.00479913 on 1 procs for 4 steps with 310 atoms 208.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1092.73292876 -1092.74284481 -1092.743158 Force two-norm initial, final = 9.09608 0.199846 Force max component initial, final = 8.8651 0.142622 Final line search alpha, max atom move = 0.000561443 8.00743e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044346 | 0.0044346 | 0.0044346 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002661 | | | 5.54 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 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: 40896 ave 40896 max 40896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40896 Ave neighs/atom = 131.923 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 = 4 23 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1092.7432 0 -1092.7432 -414.23881 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 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: 40888 ave 40888 max 40888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40888 Ave neighs/atom = 131.897 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) = 4.575 | 4.575 | 4.575 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 -1092.7432 -1092.7432 12.999949 78.211637 3.6202069 -414.23881 -414.23881 -39.277848 -1141.2692 -62.16939 2.2940832 152.69151 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20444 ave 20444 max 20444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40888 ave 40888 max 40888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40888 Ave neighs/atom = 131.897 Neighbor list builds = 0 Dangerous builds = 0 310 -1092.74315799861 eV 2.29408319392461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00