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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -59.6734 0) to (48.7198 59.6734 9.87654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00656 5.72172 6.58436 Created 1759 atoms create_atoms CPU = 0.000509024 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00656 5.72172 6.58436 Created 1759 atoms create_atoms CPU = 0.000386 secs 1759 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 32 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 3471 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.558 | 6.558 | 6.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11581.219 0 -11581.219 1917.7707 53 0 -11633.058 0 -11633.058 -3914.3985 Loop time of 0.790445 on 1 procs for 53 steps with 3471 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 = -11581.2193935 -11633.0480837 -11633.058107 Force two-norm initial, final = 42.4292 0.285988 Force max component initial, final = 6.18938 0.0274939 Final line search alpha, max atom move = 1 0.0274939 Iterations, force evaluations = 53 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77787 | 0.77787 | 0.77787 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058136 | 0.0058136 | 0.0058136 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006757 | | | 0.85 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9726 ave 9726 max 9726 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: 455722 ave 455722 max 455722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455722 Ave neighs/atom = 131.294 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.558 | 6.558 | 6.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -11633.058 0 -11633.058 -3914.3985 57427.732 56 0 -11633.345 0 -11633.345 -558.62583 57187.6 Loop time of 0.031491 on 1 procs for 3 steps with 3471 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11633.058107 -11633.3422316 -11633.3450921 Force two-norm initial, final = 193.154 2.08817 Force max component initial, final = 143.47 1.67768 Final line search alpha, max atom move = 6.27102e-05 0.000105208 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030312 | 0.030312 | 0.030312 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009472 | | | 3.01 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9610 ave 9610 max 9610 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: 406320 ave 406320 max 406320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406320 Ave neighs/atom = 117.061 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.696 | 6.696 | 6.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11633.345 0 -11633.345 -558.62583 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3471 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: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9670 ave 9670 max 9670 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: 425574 ave 425574 max 425574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425574 Ave neighs/atom = 122.608 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) = 6.696 | 6.696 | 6.696 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 -11633.345 -11633.345 48.62535 119.34681 9.8543578 -558.62583 -558.62583 46.910974 -1689.1792 -33.60921 2.5845607 2180.4302 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3471 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: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9670 ave 9670 max 9670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212787 ave 212787 max 212787 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425574 ave 425574 max 425574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425574 Ave neighs/atom = 122.608 Neighbor list builds = 0 Dangerous builds = 0 3471 -11633.345092098 eV 2.58456069225356 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00