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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -47.2723 0) to (22.2827 47.2723 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69109 5.80493 5.112 Created 462 atoms create_atoms CPU = 0.000259876 secs 462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69109 5.80493 5.112 Created 462 atoms create_atoms CPU = 0.000151873 secs 462 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 9 35 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 894 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3144.3342 0 -3144.3342 -5454.0218 11 0 -3151.3839 0 -3151.3839 -15458.846 Loop time of 0.080961 on 1 procs for 11 steps with 894 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3144.33421117 -3151.38392171 -3151.38392171 Force two-norm initial, final = 1.8852 1.08652 Force max component initial, final = 0.292152 0.160751 Final line search alpha, max atom move = 8.23399e-09 1.32362e-09 Iterations, force evaluations = 11 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078686 | 0.078686 | 0.078686 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008323 | | | 1.03 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3886 ave 3886 max 3886 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: 47596 ave 47596 max 47596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47596 Ave neighs/atom = 53.2394 Neighbor list builds = 0 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -3151.3839 0 -3151.3839 -15458.846 10769.501 19 0 -3152.1825 0 -3152.1825 -3775.6494 10674.496 Loop time of 0.0112689 on 1 procs for 8 steps with 894 atoms 177.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3151.38392171 -3152.18180934 -3152.18252162 Force two-norm initial, final = 123.591 2.8556 Force max component initial, final = 98.7346 2.49352 Final line search alpha, max atom move = 0.000288952 0.000720505 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010437 | 0.010437 | 0.010437 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006437 | | | 5.71 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3907 ave 3907 max 3907 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: 48016 ave 48016 max 48016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48016 Ave neighs/atom = 53.7092 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.703 | 4.703 | 4.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3129.4309 0 3129.4309 -3775.6494 Loop time of 9.53674e-07 on 1 procs for 0 steps with 894 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: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3907 ave 3907 max 3907 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: 48052 ave 48052 max 48052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48052 Ave neighs/atom = 53.7494 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) = 4.703 | 4.703 | 4.703 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 3129.4309 -3152.1825 22.12032 94.544683 5.1040961 -3775.6494 -3775.6494 110.0933 -11810.724 373.6828 2.3404627 475.19112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 894 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: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3907 ave 3907 max 3907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24026 ave 24026 max 24026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48052 ave 48052 max 48052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48052 Ave neighs/atom = 53.7494 Neighbor list builds = 0 Dangerous builds = 0 894 3129.43093791854 eV 2.3404627422712 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00