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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -43.453 0) to (15.3617 43.453 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65958 4.57363 4.984 Created 306 atoms create_atoms CPU = 0.00027895 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65958 4.57363 4.984 Created 306 atoms create_atoms CPU = 0.000154018 secs 306 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 28 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 606 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2672.7855 0 -2672.7855 10730.255 37 0 -2692.0275 0 -2692.0275 5603.076 Loop time of 0.0934129 on 1 procs for 37 steps with 606 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2672.78546365 -2692.02493486 -2692.02754055 Force two-norm initial, final = 24.2731 0.177373 Force max component initial, final = 4.99316 0.0305695 Final line search alpha, max atom move = 1 0.0305695 Iterations, force evaluations = 37 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090567 | 0.090567 | 0.090567 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00177 | 0.00177 | 0.00177 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 1.15 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3881 ave 3881 max 3881 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: 52420 ave 52420 max 52420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52420 Ave neighs/atom = 86.5017 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -2692.0275 0 -2692.0275 5603.076 6653.7736 39 0 -2692.0436 0 -2692.0436 2256.8271 6665.3376 Loop time of 0.00415301 on 1 procs for 2 steps with 606 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2692.02754055 -2692.0424543 -2692.04361344 Force two-norm initial, final = 22.9811 1.34996 Force max component initial, final = 21.493 1.32291 Final line search alpha, max atom move = 0.000179281 0.000237173 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00387 | 0.00387 | 0.00387 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002081 | | | 5.01 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 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: 52256 ave 52256 max 52256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52256 Ave neighs/atom = 86.231 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2692.0436 0 -2692.0436 2256.8271 Loop time of 9.53674e-07 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 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: 52248 ave 52248 max 52248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52248 Ave neighs/atom = 86.2178 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) = 4.661 | 4.661 | 4.661 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 -2692.0436 -2692.0436 15.383391 86.906064 4.9856292 2256.8271 2256.8271 -46.572237 7135.1515 -318.09794 2.280961 305.65797 Loop time of 9.53674e-07 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26124 ave 26124 max 26124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52248 ave 52248 max 52248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52248 Ave neighs/atom = 86.2178 Neighbor list builds = 0 Dangerous builds = 0 606 -2692.0436134426 eV 2.28096103057468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00