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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -43.2861 0) to (30.6058 43.2861 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8325 4.9358 4.05384 Created 458 atoms create_atoms CPU = 0.000453949 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8325 4.9358 4.05384 Created 458 atoms create_atoms CPU = 0.000333071 secs 458 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 31 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3817.6696 0 -3817.6696 14230.945 87 0 -3888.4714 0 -3888.4714 -479.38826 Loop time of 0.169467 on 1 procs for 87 steps with 906 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 = -3817.66959081 -3888.46813696 -3888.47144931 Force two-norm initial, final = 74.0422 0.247776 Force max component initial, final = 13.6558 0.0505379 Final line search alpha, max atom move = 1 0.0505379 Iterations, force evaluations = 87 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15912 | 0.15912 | 0.15912 | 0.0 | 93.89 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 1.27 Comm | 0.0047073 | 0.0047073 | 0.0047073 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003485 | | | 2.06 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 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: 54776 ave 54776 max 54776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54776 Ave neighs/atom = 60.4592 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -3888.4714 0 -3888.4714 -479.38826 10741.116 89 0 -3888.4932 0 -3888.4932 -273.66968 10739.931 Loop time of 0.0033648 on 1 procs for 2 steps with 906 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 = -3888.47144931 -3888.491428 -3888.49321888 Force two-norm initial, final = 24.3945 1.23303 Force max component initial, final = 19.0719 0.942259 Final line search alpha, max atom move = 0.000178636 0.000168321 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029936 | 0.0029936 | 0.0029936 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002782 | | | 8.27 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 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: 53608 ave 53608 max 53608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53608 Ave neighs/atom = 59.17 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.694 | 4.694 | 4.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3888.4932 0 -3888.4932 -273.66968 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 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: 53648 ave 53648 max 53648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53648 Ave neighs/atom = 59.2141 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) = 4.694 | 4.694 | 4.694 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 -3888.4932 -3888.4932 30.642589 86.572133 4.048535 -273.66968 -273.66968 -112.38616 -568.24132 -140.38156 2.2851051 533.49568 Loop time of 1.90735e-06 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26824 ave 26824 max 26824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53648 ave 53648 max 53648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53648 Ave neighs/atom = 59.2141 Neighbor list builds = 0 Dangerous builds = 0 906 -3888.49321887566 eV 2.28510511676092 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00