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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -56.8884 0) to (20.112 56.8884 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3959 4.85606 4.44199 Created 330 atoms create_atoms CPU = 0.000396967 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3959 4.85606 4.44199 Created 330 atoms create_atoms CPU = 0.000233889 secs 330 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 20 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 651 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4217.2753 0 -4217.2753 37584.06 169 0 -4400.8427 0 -4400.8427 -12334.024 Loop time of 2.18054 on 1 procs for 169 steps with 651 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 = -4217.27528257 -4400.83876036 -4400.84268315 Force two-norm initial, final = 352.274 0.352901 Force max component initial, final = 133.6 0.0908463 Final line search alpha, max atom move = 0.906842 0.0823832 Iterations, force evaluations = 169 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1124 | 2.1124 | 2.1124 | 0.0 | 96.87 Neigh | 0.043319 | 0.043319 | 0.043319 | 0.0 | 1.99 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006415 | | | 0.29 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9501 ave 9501 max 9501 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: 266548 ave 266548 max 266548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266548 Ave neighs/atom = 409.444 Neighbor list builds = 7 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169 0 -4400.8427 0 -4400.8427 -12334.024 10164.504 199 0 -4415.0321 0 -4415.0321 -8065.0808 10129.342 Loop time of 0.281624 on 1 procs for 30 steps with 651 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4400.84268315 -4415.03138288 -4415.03214743 Force two-norm initial, final = 816.379 6.57316 Force max component initial, final = 602.292 5.70057 Final line search alpha, max atom move = 0.000341822 0.00194858 Iterations, force evaluations = 30 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27342 | 0.27342 | 0.27342 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006129 | | | 2.18 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9507 ave 9507 max 9507 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: 265840 ave 265840 max 265840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265840 Ave neighs/atom = 408.356 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4415.0321 0 -4415.0321 -8065.0808 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9615 ave 9615 max 9615 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: 267914 ave 267914 max 267914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267914 Ave neighs/atom = 411.542 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) = 5.55 | 5.55 | 5.55 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 -4415.0321 -4415.0321 19.617865 113.77679 4.5381182 -8065.0808 -8065.0808 879.51797 -25054.794 -19.966786 2.5548779 4201.0236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9615 ave 9615 max 9615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133957 ave 133957 max 133957 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267914 ave 267914 max 267914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267914 Ave neighs/atom = 411.542 Neighbor list builds = 0 Dangerous builds = 0 651 -4415.03214742705 eV 2.55487788090277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02