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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -72.4154 0) to (6.40011 72.4154 9.05112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.40011 9.05112 9.05112 Created 66 atoms create_atoms CPU = 0.000200033 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.40011 9.05112 9.05112 Created 66 atoms create_atoms CPU = 6.19888e-05 secs 66 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 = 2 32 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 4 atoms, new total = 128 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 = 2 32 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) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -521.16231 0 -521.16231 333576.98 1 0 -521.16244 0 -521.16244 333578.02 Loop time of 0.000711918 on 1 procs for 1 steps with 128 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.16230716 -521.16230716 -521.162443913 Force two-norm initial, final = 0.0871033 0.0313393 Force max component initial, final = 0.0358505 0.0134503 Final line search alpha, max atom move = 1 0.0134503 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 4.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.363e-05 | | | 6.13 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1556 ave 1556 max 1556 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: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 54 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -521.16244 0 -521.16244 333578.02 8389.7737 2 0 -521.16244 0 -521.16244 333578.02 8389.7737 Loop time of 0.00787306 on 1 procs for 1 steps with 128 atoms 127.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -521.162443913 -521.162443913 -521.162443913 Force two-norm initial, final = 2470.38 2470.38 Force max component initial, final = 1746.88 1746.88 Final line search alpha, max atom move = 1.06627e-15 1.86265e-12 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068016 | 0.0068016 | 0.0068016 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007961 | | | 10.11 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1556 ave 1556 max 1556 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: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 54 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 = 2 32 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -521.16244 0 -521.16244 333578.02 Loop time of 0 on 1 procs for 0 steps with 128 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 | | 0 | | | 0.00 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1556 ave 1556 max 1556 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: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 54 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) = 4.538 | 4.538 | 4.538 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 -521.16244 -521.16244 6.4001079 144.83071 9.0511194 333578.02 333578.02 333576.32 333560.36 333597.39 4.5255597 0.00048090882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 128 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: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1556 ave 1556 max 1556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 128 -54.2581107375684 eV 4.52555968960439 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00