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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -61.7736 0) to (30.885 61.7736 3.61481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6539 4.6539 3.61481 Created 586 atoms create_atoms CPU = 0.00029397 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6539 4.6539 3.61481 Created 586 atoms create_atoms CPU = 0.000185013 secs 586 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 23 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1160 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 10.62 | 10.62 | 10.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4085.2006 0 -4085.2006 286.94353 20 0 -4093.6512 0 -4093.6512 -4934.0055 Loop time of 0.503312 on 1 procs for 20 steps with 1160 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4085.20062159 -4093.64881973 -4093.65122587 Force two-norm initial, final = 16.141 0.124642 Force max component initial, final = 4.18223 0.0242118 Final line search alpha, max atom move = 1 0.0242118 Iterations, force evaluations = 20 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49908 | 0.49908 | 0.49908 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030477 | 0.0030477 | 0.0030477 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00118 | | | 0.23 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15276 ave 15276 max 15276 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: 529128 ave 529128 max 529128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529128 Ave neighs/atom = 456.145 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.62 | 10.62 | 10.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -4093.6512 0 -4093.6512 -4934.0055 13793.226 23 0 -4093.71 0 -4093.71 -920.48991 13751.992 Loop time of 0.0763152 on 1 procs for 3 steps with 1160 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4093.65122587 -4093.70982253 -4093.71001157 Force two-norm initial, final = 54.7411 0.145648 Force max component initial, final = 41.5056 0.0240163 Final line search alpha, max atom move = 0.000899496 2.16025e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074904 | 0.074904 | 0.074904 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009749 | | | 1.28 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15276 ave 15276 max 15276 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: 531152 ave 531152 max 531152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531152 Ave neighs/atom = 457.89 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 10.13 | 10.13 | 10.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4093.71 0 -4093.71 -920.48991 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15276 ave 15276 max 15276 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: 531464 ave 531464 max 531464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531464 Ave neighs/atom = 458.159 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) = 10.13 | 10.13 | 10.13 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 -4093.71 -4093.71 30.828878 123.54714 3.6105652 -920.48991 -920.48991 -1.0369503 -2757.8154 -2.6174134 2.269965 456.69652 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265732 ave 265732 max 265732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531464 ave 531464 max 531464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531464 Ave neighs/atom = 458.159 Neighbor list builds = 0 Dangerous builds = 0 1160 -4093.71001156617 eV 2.26996497753842 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00