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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -43.2306 0) to (52.942 43.2306 8.94883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05051 5.55775 5.96589 Created 1688 atoms create_atoms CPU = 0.000792027 secs 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05051 5.55775 5.96589 Created 1688 atoms create_atoms CPU = 0.000670195 secs 1688 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 13 20 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 atoms, new total = 3312 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10652.44 0 -10652.44 168.00048 56 0 -10780.145 0 -10780.145 -16406.151 Loop time of 1.10794 on 1 procs for 56 steps with 3312 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10652.4397963 -10780.1381212 -10780.1453175 Force two-norm initial, final = 64.947 0.293844 Force max component initial, final = 8.34128 0.0199725 Final line search alpha, max atom move = 1 0.0199725 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0799 | 1.0799 | 1.0799 | 0.0 | 97.47 Neigh | 0.014036 | 0.014036 | 0.014036 | 0.0 | 1.27 Comm | 0.007283 | 0.007283 | 0.007283 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006725 | | | 0.61 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12171 ave 12171 max 12171 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: 736256 ave 736256 max 736256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736256 Ave neighs/atom = 222.3 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -10780.145 0 -10780.145 -16406.151 40962.618 63 0 -10782.039 0 -10782.039 -4197.6643 40573.227 Loop time of 0.132797 on 1 procs for 7 steps with 3312 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10780.1453175 -10782.0388055 -10782.0389702 Force two-norm initial, final = 547.011 2.09065 Force max component initial, final = 445.403 1.70966 Final line search alpha, max atom move = 0.000288716 0.000493605 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12896 | 0.12896 | 0.12896 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003093 | | | 2.33 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12210 ave 12210 max 12210 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: 737848 ave 737848 max 737848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737848 Ave neighs/atom = 222.78 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 8.004 | 8.004 | 8.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10782.039 0 -10782.039 -4197.6643 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12226 ave 12226 max 12226 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: 738624 ave 738624 max 738624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738624 Ave neighs/atom = 223.014 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) = 8.004 | 8.004 | 8.004 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 -10782.039 -10782.039 52.635006 86.461206 8.9154565 -4197.6643 -4197.6643 67.120305 -12703.414 43.30054 2.4346729 2310.6874 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12226 ave 12226 max 12226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 369312 ave 369312 max 369312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738624 ave 738624 max 738624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738624 Ave neighs/atom = 223.014 Neighbor list builds = 0 Dangerous builds = 0 3312 -10782.0389702323 eV 2.4346729114777 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01