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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -53.7694 0) to (19.0091 53.7694 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92828 5.97397 5.17361 Created 434 atoms create_atoms CPU = 0.000399113 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92828 5.97397 5.17361 Created 434 atoms create_atoms CPU = 0.000296116 secs 434 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 = 5 27 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 16 atoms, new total = 852 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 = 5 27 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) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3396.1033 0 -3396.1033 -3119.846 582 0 -3465.7718 0 -3465.7718 -90030.008 Loop time of 3.50511 on 1 procs for 582 steps with 852 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3396.10328308 -3465.76928978 -3465.77182822 Force two-norm initial, final = 10.4705 0.147988 Force max component initial, final = 4.10812 0.0154433 Final line search alpha, max atom move = 1 0.0154433 Iterations, force evaluations = 582 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3767 | 3.3767 | 3.3767 | 0.0 | 96.34 Neigh | 0.060832 | 0.060832 | 0.060832 | 0.0 | 1.74 Comm | 0.043184 | 0.043184 | 0.043184 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02437 | | | 0.70 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6527 ave 6527 max 6527 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: 142268 ave 142268 max 142268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142268 Ave neighs/atom = 166.981 Neighbor list builds = 15 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 : 582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 582 0 -3465.7718 0 -3465.7718 -90030.008 10575.964 629 0 -3489.5235 0 -3489.5235 -8995.1066 10014.588 Loop time of 0.176441 on 1 procs for 47 steps with 852 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3465.77182822 -3489.52282259 -3489.52351924 Force two-norm initial, final = 963.072 2.69471 Force max component initial, final = 872.553 1.33836 Final line search alpha, max atom move = 0.000278179 0.000372304 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16783 | 0.16783 | 0.16783 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006768 | | | 3.84 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6507 ave 6507 max 6507 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: 142264 ave 142264 max 142264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142264 Ave neighs/atom = 166.977 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 = 5 27 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) = 5.148 | 5.148 | 5.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3489.5235 0 -3489.5235 -8995.1066 Loop time of 9.53674e-07 on 1 procs for 0 steps with 852 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: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6787 ave 6787 max 6787 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: 145484 ave 145484 max 145484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145484 Ave neighs/atom = 170.756 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) = 5.148 | 5.148 | 5.148 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 -3489.5235 -3489.5235 18.867062 107.53883 4.9358675 -8995.1066 -8995.1066 -205.20814 -26575.835 -204.277 2.2845807 3042.3769 Loop time of 1.90735e-06 on 1 procs for 0 steps with 852 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: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6787 ave 6787 max 6787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72742 ave 72742 max 72742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145484 ave 145484 max 145484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145484 Ave neighs/atom = 170.756 Neighbor list builds = 0 Dangerous builds = 0 852 -3489.52351924094 eV 2.28458069731763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03