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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -43.2905 0) to (53.0153 43.2905 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05889 5.56545 5.97415 Created 1688 atoms create_atoms CPU = 0.000746012 secs 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05889 5.56545 5.97415 Created 1688 atoms create_atoms CPU = 0.000630856 secs 1688 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3344 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.476 | 7.476 | 7.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12840.865 0 -12840.865 8805.5215 908 0 -13173.722 0 -13173.722 -69062.763 Loop time of 29.6947 on 1 procs for 908 steps with 3344 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 = -12840.8650476 -13173.7097135 -13173.7215363 Force two-norm initial, final = 90.3398 0.355134 Force max component initial, final = 7.94839 0.0377479 Final line search alpha, max atom move = 1 0.0377479 Iterations, force evaluations = 908 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.096 | 29.096 | 29.096 | 0.0 | 97.98 Neigh | 0.34092 | 0.34092 | 0.34092 | 0.0 | 1.15 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1247 | | | 0.42 Nlocal: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12005 ave 12005 max 12005 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: 678052 ave 678052 max 678052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678052 Ave neighs/atom = 202.767 Neighbor list builds = 19 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 : 908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.859 | 7.859 | 7.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 908 0 -13173.722 0 -13173.722 -69062.763 41133.024 958 0 -13234.929 0 -13234.929 -29091.899 40153.159 Loop time of 0.961974 on 1 procs for 50 steps with 3344 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 = -13173.7215363 -13234.9279087 -13234.9293371 Force two-norm initial, final = 2595.48 6.2224 Force max component initial, final = 2595.21 3.90275 Final line search alpha, max atom move = 9.82239e-05 0.000383344 Iterations, force evaluations = 50 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9024 | 0.9024 | 0.9024 | 0.0 | 93.81 Neigh | 0.037655 | 0.037655 | 0.037655 | 0.0 | 3.91 Comm | 0.0042758 | 0.0042758 | 0.0042758 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01765 | | | 1.83 Nlocal: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12047 ave 12047 max 12047 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: 710406 ave 710406 max 710406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710406 Ave neighs/atom = 212.442 Neighbor list builds = 2 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.994 | 7.994 | 7.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13234.929 0 -13234.929 -29091.899 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3344 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: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11951 ave 11951 max 11951 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: 711006 ave 711006 max 711006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711006 Ave neighs/atom = 212.621 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) = 7.994 | 7.994 | 7.994 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 -13234.929 -13234.929 50.561941 86.580934 9.1722043 -29091.899 -29091.899 -148.51979 -86980.288 -146.88893 2.2929061 4135.8887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3344 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: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11951 ave 11951 max 11951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 355503 ave 355503 max 355503 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 711006 ave 711006 max 711006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711006 Ave neighs/atom = 212.621 Neighbor list builds = 0 Dangerous builds = 0 3344 -13234.9293371184 eV 2.29290609097767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30