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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -53.0052 0) to (18.7389 53.0052 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85823 5.88907 5.10008 Created 434 atoms create_atoms CPU = 0.000439167 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85823 5.88907 5.10008 Created 434 atoms create_atoms CPU = 0.000303984 secs 434 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3530.3313 0 -3530.3313 10042.363 62 0 -3576.9687 0 -3576.9687 -8785.795 Loop time of 1.38058 on 1 procs for 62 steps with 856 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3530.33126666 -3576.96605012 -3576.96868919 Force two-norm initial, final = 56.7815 0.208462 Force max component initial, final = 16.7861 0.030094 Final line search alpha, max atom move = 1 0.030094 Iterations, force evaluations = 62 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 98.46 Neigh | 0.008033 | 0.008033 | 0.008033 | 0.0 | 0.58 Comm | 0.0099044 | 0.0099044 | 0.0099044 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003325 | | | 0.24 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12969 ave 12969 max 12969 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: 525108 ave 525108 max 525108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525108 Ave neighs/atom = 613.444 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -3576.9687 0 -3576.9687 -8785.795 10131.408 70 0 -3577.269 0 -3577.269 -707.0079 10082.679 Loop time of 0.147776 on 1 procs for 8 steps with 856 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3576.96868919 -3577.26896642 -3577.26902096 Force two-norm initial, final = 89.9591 0.757318 Force max component initial, final = 88.9519 0.545708 Final line search alpha, max atom move = 0.0011098 0.000605625 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14472 | 0.14472 | 0.14472 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002229 | | | 1.51 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12864 ave 12864 max 12864 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: 524028 ave 524028 max 524028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524028 Ave neighs/atom = 612.182 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.841 | 6.841 | 6.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3577.269 0 -3577.269 -707.0079 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12945 ave 12945 max 12945 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: 525112 ave 525112 max 525112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525112 Ave neighs/atom = 613.449 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) = 6.841 | 6.841 | 6.841 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 -3577.269 -3577.269 18.605961 106.01043 5.1118167 -707.0079 -707.0079 52.47655 -2260.4149 86.914628 2.3034345 503.9361 Loop time of 2.14577e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12945 ave 12945 max 12945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262556 ave 262556 max 262556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525112 ave 525112 max 525112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525112 Ave neighs/atom = 613.449 Neighbor list builds = 0 Dangerous builds = 0 856 -3577.26902095584 eV 2.30343449006622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01