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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -51.7387 0) to (25.8673 51.7387 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67819 5.67819 4.0398 Created 329 atoms create_atoms CPU = 0.000204086 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67819 5.67819 4.0398 Created 329 atoms create_atoms CPU = 7.70092e-05 secs 329 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 18 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 655 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.403 | 5.403 | 5.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1847.6472 0 -1847.6472 10277.962 49 0 -1884.2818 0 -1884.2818 685.11851 Loop time of 0.575526 on 1 procs for 49 steps with 655 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1847.64722941 -1884.28026303 -1884.28180821 Force two-norm initial, final = 31.5198 0.119706 Force max component initial, final = 9.06529 0.0133429 Final line search alpha, max atom move = 1 0.0133429 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56176 | 0.56176 | 0.56176 | 0.0 | 97.61 Neigh | 0.0063832 | 0.0063832 | 0.0063832 | 0.0 | 1.11 Comm | 0.0054533 | 0.0054533 | 0.0054533 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001928 | | | 0.34 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10104 ave 10104 max 10104 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: 268428 ave 268428 max 268428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268428 Ave neighs/atom = 409.814 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.403 | 5.403 | 5.403 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1884.2818 0 -1884.2818 685.11851 10813.265 55 0 -1884.3385 0 -1884.3385 -797.15336 10834.194 Loop time of 0.0486121 on 1 procs for 6 steps with 655 atoms 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1884.28180821 -1884.33851887 -1884.33852487 Force two-norm initial, final = 19.8165 0.33351 Force max component initial, final = 18.6322 0.237552 Final line search alpha, max atom move = 0.0103563 0.00246016 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047069 | 0.047069 | 0.047069 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001108 | | | 2.28 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076 ave 10076 max 10076 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: 265752 ave 265752 max 265752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265752 Ave neighs/atom = 405.728 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1884.3385 0 -1884.3385 -797.15336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 655 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: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10097 ave 10097 max 10097 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: 263968 ave 263968 max 263968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263968 Ave neighs/atom = 403.005 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) = 5.54 | 5.54 | 5.54 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 -1884.3385 -1884.3385 25.789655 103.47741 4.0598087 -797.15336 -797.15336 35.024003 -2449.0223 22.538253 2.5440425 166.61417 Loop time of 1.19209e-06 on 1 procs for 0 steps with 655 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 | | 1.192e-06 | | |100.00 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10097 ave 10097 max 10097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131984 ave 131984 max 131984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263968 ave 263968 max 263968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263968 Ave neighs/atom = 403.005 Neighbor list builds = 0 Dangerous builds = 0 655 -1884.33852487069 eV 2.54404246343263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00