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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -36.0408 0) to (36.0374 36.0408 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78373 4.78373 3.39012 Created 227 atoms create_atoms CPU = 0.000200033 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78373 4.78373 3.39012 Created 227 atoms create_atoms CPU = 7.60555e-05 secs 227 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 8 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 450 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5503.0781 0 -5503.0781 8068262 224 0 -16072.471 0 -16072.471 -79943.845 Loop time of 1.96451 on 1 procs for 224 steps with 450 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5503.07809888 -16072.455331 -16072.4712647 Force two-norm initial, final = 50589.8 2.24079 Force max component initial, final = 19345.3 0.604191 Final line search alpha, max atom move = 0.153818 0.0929358 Iterations, force evaluations = 224 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8729 | 1.8729 | 1.8729 | 0.0 | 95.33 Neigh | 0.035719 | 0.035719 | 0.035719 | 0.0 | 1.82 Comm | 0.046277 | 0.046277 | 0.046277 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009663 | | | 0.49 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19154 ave 19154 max 19154 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: 834456 ave 834456 max 834456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 834456 Ave neighs/atom = 1854.35 Neighbor list builds = 3 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 : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224 0 -16072.471 0 -16072.471 -79943.845 8806.2949 324 0 -16295.067 0 -16295.067 425030.18 8552.3506 Loop time of 0.647078 on 1 procs for 100 steps with 450 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16072.4712647 -16295.0518182 -16295.0671419 Force two-norm initial, final = 4217.32 64.8748 Force max component initial, final = 3219.09 43.9166 Final line search alpha, max atom move = 2.56262e-05 0.00112541 Iterations, force evaluations = 100 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58402 | 0.58402 | 0.58402 | 0.0 | 90.26 Neigh | 0.016673 | 0.016673 | 0.016673 | 0.0 | 2.58 Comm | 0.012706 | 0.012706 | 0.012706 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03368 | | | 5.20 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20382 ave 20382 max 20382 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: 850900 ave 850900 max 850900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850900 Ave neighs/atom = 1890.89 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16295.067 0 -16295.067 425030.18 Loop time of 9.53674e-07 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20200 ave 20200 max 20200 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: 861136 ave 861136 max 861136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861136 Ave neighs/atom = 1913.64 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) = 11.18 | 11.18 | 11.18 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 -16295.067 -16295.067 37.621538 72.081649 3.153728 425030.18 425030.18 -8588.8757 1289227.6 -5548.1571 2.8106801 520.06745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20200 ave 20200 max 20200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430568 ave 430568 max 430568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 861136 ave 861136 max 861136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861136 Ave neighs/atom = 1913.64 Neighbor list builds = 0 Dangerous builds = 0 450 -16295.0671419487 eV 2.81068011806167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02