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 -65.0736 0) to (46.0114 65.0736 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1298 atoms create_atoms CPU = 0.00100899 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1298 atoms create_atoms CPU = 0.000885963 secs 1298 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 = 14 38 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 12 atoms, new total = 2584 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 = 14 38 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) = 6.12 | 6.12 | 6.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9076.5967 0 -9076.5967 7384.8292 77 0 -9128.4105 0 -9128.4105 -1449.7016 Loop time of 0.814989 on 1 procs for 77 steps with 2584 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9076.59667313 -9128.40288828 -9128.41050394 Force two-norm initial, final = 56.5109 0.268416 Force max component initial, final = 11.0416 0.0324265 Final line search alpha, max atom move = 1 0.0324265 Iterations, force evaluations = 77 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78945 | 0.78945 | 0.78945 | 0.0 | 96.87 Neigh | 0.007323 | 0.007323 | 0.007323 | 0.0 | 0.90 Comm | 0.010453 | 0.010453 | 0.010453 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007761 | | | 0.95 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11330 ave 11330 max 11330 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: 342724 ave 342724 max 342724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342724 Ave neighs/atom = 132.633 Neighbor list builds = 1 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.122 | 6.122 | 6.122 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -9128.4105 0 -9128.4105 -1449.7016 30614.277 79 0 -9128.4425 0 -9128.4425 -1332.7654 30611.587 Loop time of 0.0286279 on 1 procs for 2 steps with 2584 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9128.41050394 -9128.44224193 -9128.44253071 Force two-norm initial, final = 41.3022 1.95236 Force max component initial, final = 29.3646 1.89265 Final line search alpha, max atom move = 0.000225596 0.000426973 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027432 | 0.027432 | 0.027432 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009108 | | | 3.18 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11346 ave 11346 max 11346 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: 342248 ave 342248 max 342248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342248 Ave neighs/atom = 132.449 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 = 14 38 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9128.4425 0 -9128.4425 -1332.7654 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338 ave 11338 max 11338 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: 342236 ave 342236 max 342236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342236 Ave neighs/atom = 132.444 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) = 6.26 | 6.26 | 6.26 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 -9128.4425 -9128.4425 46.058646 130.14723 5.1066931 -1332.7654 -1332.7654 99.160645 -4117.9872 20.530181 2.3661142 1630.8419 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338 ave 11338 max 11338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171118 ave 171118 max 171118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342236 ave 342236 max 342236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342236 Ave neighs/atom = 132.444 Neighbor list builds = 0 Dangerous builds = 0 2584 -9128.44253071306 eV 2.36611419819633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00