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 -29.2355 0) to (14.6163 29.2355 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.373 3.373 2.8665 Created 106 atoms create_atoms CPU = 0.000118971 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.373 3.373 2.8665 Created 106 atoms create_atoms CPU = 2.28882e-05 secs 106 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 4 16 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 208 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -356.41537 0 -356.41537 2064896.9 65 0 -884.58345 0 -884.58345 7811.5611 Loop time of 0.0765922 on 1 procs for 65 steps with 208 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -356.415374409 -884.582778991 -884.583450302 Force two-norm initial, final = 2015.29 0.0813426 Force max component initial, final = 574.042 0.0188783 Final line search alpha, max atom move = 1 0.0188783 Iterations, force evaluations = 65 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073147 | 0.073147 | 0.073147 | 0.0 | 95.50 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.99 Comm | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006847 | | | 0.89 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 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: 34516 ave 34516 max 34516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34516 Ave neighs/atom = 165.942 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.416 | 4.416 | 4.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -884.58345 0 -884.58345 7811.5611 2449.8065 67 0 -884.59201 0 -884.59201 3548.4575 2455.6439 Loop time of 0.00256491 on 1 procs for 2 steps with 208 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 = -884.583450302 -884.591651663 -884.592012001 Force two-norm initial, final = 10.1838 0.290053 Force max component initial, final = 7.58714 0.230861 Final line search alpha, max atom move = 0.000587782 0.000135696 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002362 | 0.002362 | 0.002362 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001438 | | | 5.61 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 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: 34576 ave 34576 max 34576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34576 Ave neighs/atom = 166.231 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -884.59201 0 -884.59201 3548.4575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 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: 34568 ave 34568 max 34568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34568 Ave neighs/atom = 166.192 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) = 4.554 | 4.554 | 4.554 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 -884.59201 -884.59201 14.635176 58.471091 2.8696321 3548.4575 3548.4575 97.054826 10699.106 -150.78887 2.3416937 185.88537 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34568 ave 34568 max 34568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34568 Ave neighs/atom = 166.192 Neighbor list builds = 0 Dangerous builds = 0 208 -884.592012001255 eV 2.34169371108804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00