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 -45.6826 0) to (26.3729 45.6826 6.10413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65133 5.43799 6.10413 Created 676 atoms create_atoms CPU = 0.000308037 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65133 5.43799 6.10413 Created 676 atoms create_atoms CPU = 0.000204086 secs 676 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 = 9 29 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 16 atoms, new total = 1336 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 = 9 29 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5906.3025 0 -5906.3025 3895.213 86 0 -5933.1188 0 -5933.1188 2596.6665 Loop time of 0.421851 on 1 procs for 86 steps with 1336 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5906.30249399 -5933.11381405 -5933.11879213 Force two-norm initial, final = 29.5538 0.238853 Force max component initial, final = 6.46006 0.0190175 Final line search alpha, max atom move = 1 0.0190175 Iterations, force evaluations = 86 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40345 | 0.40345 | 0.40345 | 0.0 | 95.64 Neigh | 0.007714 | 0.007714 | 0.007714 | 0.0 | 1.83 Comm | 0.0052104 | 0.0052104 | 0.0052104 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005476 | | | 1.30 Nlocal: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 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: 114920 ave 114920 max 114920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114920 Ave neighs/atom = 86.018 Neighbor list builds = 2 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -5933.1188 0 -5933.1188 2596.6665 14708.283 88 0 -5933.1341 0 -5933.1341 647.62507 14723.444 Loop time of 0.0128639 on 1 procs for 2 steps with 1336 atoms 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5933.11879213 -5933.13347587 -5933.134094 Force two-norm initial, final = 33.9544 0.246832 Force max component initial, final = 31.8187 0.0386257 Final line search alpha, max atom move = 0.000207723 8.02345e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012164 | 0.012164 | 0.012164 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005503 | | | 4.28 Nlocal: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 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: 114880 ave 114880 max 114880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114880 Ave neighs/atom = 85.988 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 = 9 29 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) = 5.206 | 5.206 | 5.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5933.1341 0 -5933.1341 647.62507 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1336 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: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 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: 114872 ave 114872 max 114872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114872 Ave neighs/atom = 85.982 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) = 5.206 | 5.206 | 5.206 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 -5933.1341 -5933.1341 26.375619 91.365284 6.1097794 647.62507 647.62507 -4.2036201 1950.1199 -3.0410512 2.2415028 823.76164 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1336 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 | | 2.146e-06 | | |100.00 Nlocal: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57436 ave 57436 max 57436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114872 ave 114872 max 114872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114872 Ave neighs/atom = 85.982 Neighbor list builds = 0 Dangerous builds = 0 1336 -5933.13409399857 eV 2.24150283320717 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00