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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -47.7118 0) to (58.4298 47.7118 9.87644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67769 6.13385 6.58429 Created 1701 atoms create_atoms CPU = 0.000494957 secs 1701 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.67769 6.13385 6.58429 Created 1701 atoms create_atoms CPU = 0.000524998 secs 1701 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 14 22 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 90 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 7.007 | 7.007 | 7.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11085.552 0 -11085.552 -2589.234 17 0 -11093.196 0 -11093.196 -6425.4839 Loop time of 0.350723 on 1 procs for 17 steps with 3312 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11085.5516564 -11093.1888326 -11093.1964215 Force two-norm initial, final = 3.84835 0.206027 Force max component initial, final = 0.350069 0.00574338 Final line search alpha, max atom move = 1 0.00574338 Iterations, force evaluations = 17 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34658 | 0.34658 | 0.34658 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002142 | | | 0.61 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10558 ave 10558 max 10558 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: 573024 ave 573024 max 573024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573024 Ave neighs/atom = 173.014 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -11093.196 0 -11093.196 -6425.4839 55066.809 21 0 -11093.856 0 -11093.856 -1197.2373 54713.261 Loop time of 0.0667572 on 1 procs for 4 steps with 3312 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11093.1964215 -11093.8453073 -11093.8562874 Force two-norm initial, final = 286.473 6.71507 Force max component initial, final = 211.12 5.73343 Final line search alpha, max atom move = 3.11502e-05 0.000178598 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065027 | 0.065027 | 0.065027 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00139 | | | 2.08 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10558 ave 10558 max 10558 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: 574080 ave 574080 max 574080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574080 Ave neighs/atom = 173.333 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 7.145 | 7.145 | 7.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11093.856 0 -11093.856 -1197.2373 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10558 ave 10558 max 10558 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: 574416 ave 574416 max 574416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574416 Ave neighs/atom = 173.435 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) = 7.145 | 7.145 | 7.145 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 -11093.856 -11093.856 58.259339 95.423503 9.8417356 -1197.2373 -1197.2373 167.4031 -3657.5322 -101.58268 2.6883291 2117.6104 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10558 ave 10558 max 10558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287208 ave 287208 max 287208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574416 ave 574416 max 574416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574416 Ave neighs/atom = 173.435 Neighbor list builds = 0 Dangerous builds = 0 3312 -11093.8562874292 eV 2.68832907036502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00