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 = 3.52 3.52 3.52 Created orthogonal box = (0 -55.4365 0) to (33.9457 55.4365 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47511 5.36449 5.74814 Created 1491 atoms create_atoms CPU = 0.000454903 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47511 5.36449 5.74814 Created 1491 atoms create_atoms CPU = 0.000375986 secs 1491 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 27 3 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2961 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 7.411 | 7.411 | 7.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13088.04 0 -13088.04 2838.5305 23 0 -13136.64 0 -13136.64 -2153.2798 Loop time of 0.538187 on 1 procs for 23 steps with 2961 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 = -13088.0398177 -13136.6284081 -13136.6399706 Force two-norm initial, final = 33.1166 0.361213 Force max component initial, final = 5.29917 0.03328 Final line search alpha, max atom move = 1 0.03328 Iterations, force evaluations = 23 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53251 | 0.53251 | 0.53251 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028899 | 0.0028899 | 0.0028899 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00279 | | | 0.52 Nlocal: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11813 ave 11813 max 11813 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: 658722 ave 658722 max 658722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658722 Ave neighs/atom = 222.466 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -13136.64 0 -13136.64 -2153.2798 32451.033 25 0 -13136.658 0 -13136.658 -1305.4611 32435.631 Loop time of 0.063823 on 1 procs for 2 steps with 2961 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13136.6399706 -13136.6564416 -13136.658271 Force two-norm initial, final = 44.8183 0.370386 Force max component initial, final = 44.6524 0.0568337 Final line search alpha, max atom move = 6.60599e-05 3.75443e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062025 | 0.062025 | 0.062025 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001437 | | | 2.25 Nlocal: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11817 ave 11817 max 11817 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: 654400 ave 654400 max 654400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654400 Ave neighs/atom = 221.006 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 7.549 | 7.549 | 7.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13136.658 0 -13136.658 -1305.4611 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2961 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: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11817 ave 11817 max 11817 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: 654610 ave 654610 max 654610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654610 Ave neighs/atom = 221.077 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) = 7.549 | 7.549 | 7.549 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 -13136.658 -13136.658 33.956406 110.87307 8.6153822 -1305.4611 -1305.4611 -2.8082205 -3911.4059 -2.1693177 2.1907848 1093.5388 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2961 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: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11817 ave 11817 max 11817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327305 ave 327305 max 327305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 654610 ave 654610 max 654610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654610 Ave neighs/atom = 221.077 Neighbor list builds = 0 Dangerous builds = 0 2961 -13069.8982720571 eV 2.19078484576615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00