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 -99.9793 0) to (49.9864 99.9793 6.40011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.01395 9.01395 6.40011 Created 490 atoms create_atoms CPU = 0.000198126 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 9.01395 9.01395 6.40011 Created 490 atoms create_atoms CPU = 0.000102997 secs 490 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 44 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 = 964 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 44 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3917.8093 0 -3917.8093 323491.02 1 0 -3917.8093 0 -3917.8093 323491.02 Loop time of 0.0390351 on 1 procs for 1 steps with 964 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3917.8092513 -3917.8092513 -3917.8092513 Force two-norm initial, final = 30.2463 30.2463 Force max component initial, final = 6.06321 6.06321 Final line search alpha, max atom move = 7.68011e-12 4.65661e-11 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037909 | 0.037909 | 0.037909 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004325 | | | 1.11 Nlocal: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093 ave 4093 max 4093 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: 51368 ave 51368 max 51368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51368 Ave neighs/atom = 53.2863 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -3917.8093 0 -3917.8093 323491.02 63970.466 2 0 -3917.8093 0 -3917.8093 323491.02 63970.466 Loop time of 0.0362821 on 1 procs for 1 steps with 964 atoms 110.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3917.8092513 -3917.8092513 -3917.8092513 Force two-norm initial, final = 18372.7 18372.7 Force max component initial, final = 13025.9 13025.9 Final line search alpha, max atom move = 3.57488e-17 4.65661e-13 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03365 | 0.03365 | 0.03365 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002015 | | | 5.55 Nlocal: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093 ave 4093 max 4093 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: 51368 ave 51368 max 51368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51368 Ave neighs/atom = 53.2863 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 44 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) = 4.703 | 4.703 | 4.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3917.8093 0 -3917.8093 323491.02 Loop time of 9.53674e-07 on 1 procs for 0 steps with 964 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: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093 ave 4093 max 4093 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: 51368 ave 51368 max 51368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51368 Ave neighs/atom = 53.2863 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 -3917.8093 -3917.8093 49.986441 199.95856 6.4001079 323491.02 323491.02 326242.09 319718.05 324512.91 3.6875243 1405.1821 Loop time of 9.53674e-07 on 1 procs for 0 steps with 964 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: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093 ave 4093 max 4093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25684 ave 25684 max 25684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51368 ave 51368 max 51368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51368 Ave neighs/atom = 53.2863 Neighbor list builds = 0 Dangerous builds = 0 964 -401.435992077245 eV 3.68752430482454 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00