LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -60.9662 0) to (60.9621 60.9662 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59285 5.59285 4.12887 Created 873 atoms create_atoms CPU = 0.000286102 secs 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59285 5.59285 4.12887 Created 873 atoms create_atoms CPU = 0.000150919 secs 873 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 27 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1721 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6355.1579 0 -6355.1579 -7611.8114 260 0 -6375.8995 0 -6375.8995 -10770.349 Loop time of 5.77173 on 1 procs for 260 steps with 1721 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6355.15793941 -6375.89949932 -6375.89949932 Force two-norm initial, final = 18.4297 1.65009e-05 Force max component initial, final = 4.14595 3.51396e-06 Final line search alpha, max atom move = 1 3.51396e-06 Iterations, force evaluations = 260 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7087 | 5.7087 | 5.7087 | 0.0 | 98.91 Neigh | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 0.13 Comm | 0.036339 | 0.036339 | 0.036339 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01934 | | | 0.34 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12408 ave 12408 max 12408 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: 305376 ave 305376 max 305376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305376 Ave neighs/atom = 177.441 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 : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260 0 -6375.8995 0 -6375.8995 -10770.349 30690.926 1260 0 -6376.8135 0 -6376.8135 -1420.4532 30404.148 Loop time of 22.717 on 1 procs for 1000 steps with 1721 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6375.89949932 -6376.81346994 -6376.81346995 Force two-norm initial, final = 273.275 0.00728266 Force max component initial, final = 199.738 0.00678375 Final line search alpha, max atom move = 0.0348221 0.000236224 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.218 | 22.218 | 22.218 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3877 | | | 1.71 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11169 ave 11169 max 11169 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: 305156 ave 305156 max 305156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305156 Ave neighs/atom = 177.313 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6376.8135 0 -6376.8135 -1420.4532 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11169 ave 11169 max 11169 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: 314502 ave 314502 max 314502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314502 Ave neighs/atom = 182.744 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 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 -6376.8135 -6376.8135 60.652503 121.93237 4.1111667 -1420.4532 -1420.4532 0.061540614 -4261.0651 -0.35594338 2.5974314 1014.5115 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11169 ave 11169 max 11169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157251 ave 157251 max 157251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314502 ave 314502 max 314502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314502 Ave neighs/atom = 182.744 Neighbor list builds = 0 Dangerous builds = 0 1721 -6376.81346995443 eV 2.59743138619944 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28