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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -66.6937 0) to (47.1567 66.6937 5.76111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.03831 6.46989 5.76111 Created 1080 atoms create_atoms CPU = 0.000880957 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.03831 6.46989 5.76111 Created 1080 atoms create_atoms CPU = 0.000755072 secs 1080 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 11 29 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.442 | 6.442 | 6.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6480.2325 0 -6480.2325 12122.39 52 0 -6568.368 0 -6568.368 870.88437 Loop time of 1.04817 on 1 procs for 52 steps with 2144 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 = -6480.23246166 -6568.3621111 -6568.36798755 Force two-norm initial, final = 69.5511 0.180053 Force max component initial, final = 8.82681 0.014735 Final line search alpha, max atom move = 1 0.014735 Iterations, force evaluations = 52 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 97.20 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 1.75 Comm | 0.0065103 | 0.0065103 | 0.0065103 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004535 | | | 0.43 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11456 ave 11456 max 11456 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: 427296 ave 427296 max 427296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427296 Ave neighs/atom = 199.299 Neighbor list builds = 2 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.442 | 6.442 | 6.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -6568.368 0 -6568.368 870.88437 36238.002 54 0 -6568.3886 0 -6568.3886 8.9506845 36301.692 Loop time of 0.043786 on 1 procs for 2 steps with 2144 atoms 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6568.36798755 -6568.38842074 -6568.38857118 Force two-norm initial, final = 32.4289 0.236901 Force max component initial, final = 25.947 0.11398 Final line search alpha, max atom move = 0.000738164 8.41359e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042794 | 0.042794 | 0.042794 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007386 | | | 1.69 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11512 ave 11512 max 11512 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: 426816 ave 426816 max 426816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426816 Ave neighs/atom = 199.075 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.58 | 6.58 | 6.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6568.3886 0 -6568.3886 8.9506845 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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 | | 2.146e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11496 ave 11496 max 11496 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: 426784 ave 426784 max 426784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426784 Ave neighs/atom = 199.06 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) = 6.58 | 6.58 | 6.58 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 -6568.3886 -6568.3886 47.209363 133.38743 5.7647946 8.9506845 8.9506845 -5.036132 36.248046 -4.3598606 2.6860675 1398.1338 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213392 ave 213392 max 213392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426784 ave 426784 max 426784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426784 Ave neighs/atom = 199.06 Neighbor list builds = 0 Dangerous builds = 0 2144 -6875.18513863299 eV 2.68606752894029 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01