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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -76.2905 0) to (44.044 76.2905 6.90665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4983 5.83612 6.90665 Created 1466 atoms create_atoms CPU = 0.000533104 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4983 5.83612 6.90665 Created 1466 atoms create_atoms CPU = 0.000450134 secs 1466 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 39 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2908 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.592 | 6.592 | 6.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9785.7265 0 -9785.7265 2249.1936 71 0 -9829.5201 0 -9829.5201 -3960.0917 Loop time of 0.944251 on 1 procs for 71 steps with 2908 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 = -9785.72652468 -9829.51116093 -9829.5201483 Force two-norm initial, final = 32.6925 0.231716 Force max component initial, final = 6.54826 0.0346535 Final line search alpha, max atom move = 1 0.0346535 Iterations, force evaluations = 71 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87451 | 0.87451 | 0.87451 | 0.0 | 92.61 Neigh | 0.05193 | 0.05193 | 0.05193 | 0.0 | 5.50 Comm | 0.009824 | 0.009824 | 0.009824 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007988 | | | 0.85 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11686 ave 11686 max 11686 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: 401760 ave 401760 max 401760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401760 Ave neighs/atom = 138.157 Neighbor list builds = 5 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.593 | 6.593 | 6.593 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -9829.5201 0 -9829.5201 -3960.0917 46414.641 74 0 -9829.6271 0 -9829.6271 -1527.4982 46292.617 Loop time of 0.043221 on 1 procs for 3 steps with 2908 atoms 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9829.5201483 -9829.62635837 -9829.62711985 Force two-norm initial, final = 112.561 0.241668 Force max component initial, final = 85.9658 0.0370456 Final line search alpha, max atom move = 0.00020646 7.64843e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041538 | 0.041538 | 0.041538 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001295 | | | 3.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 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: 401200 ave 401200 max 401200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401200 Ave neighs/atom = 137.964 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.73 | 6.73 | 6.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9829.6271 0 -9829.6271 -1527.4982 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 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: 402076 ave 402076 max 402076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402076 Ave neighs/atom = 138.265 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) = 6.73 | 6.73 | 6.73 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 -9829.6271 -9829.6271 43.97024 152.58095 6.9000555 -1527.4982 -1527.4982 -0.43084725 -4581.2436 -0.82010345 2.5675583 1504.7437 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201038 ave 201038 max 201038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402076 ave 402076 max 402076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402076 Ave neighs/atom = 138.265 Neighbor list builds = 0 Dangerous builds = 0 2908 -4566.14711985167 eV 2.56755829012044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01