LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -70.3163 0) to (70.3121 70.3163 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81894 5.81894 4.12887 Created 1161 atoms create_atoms CPU = 0.000306129 secs 1161 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.81894 5.81894 4.12887 Created 1161 atoms create_atoms CPU = 0.000200987 secs 1161 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 16 31 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2291 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 10.36 | 10.36 | 10.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8467.7249 0 -8467.7249 -7422.5313 326 0 -8493.0675 0 -8493.0675 -10784.107 Loop time of 9.77667 on 1 procs for 326 steps with 2291 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 = -8467.72493607 -8493.06746419 -8493.06746419 Force two-norm initial, final = 13.8495 3.27247e-05 Force max component initial, final = 3.25397 5.4467e-06 Final line search alpha, max atom move = 1 5.4467e-06 Iterations, force evaluations = 326 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6578 | 9.6578 | 9.6578 | 0.0 | 98.78 Neigh | 0.031091 | 0.031091 | 0.031091 | 0.0 | 0.32 Comm | 0.05722 | 0.05722 | 0.05722 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03057 | | | 0.31 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15522 ave 15522 max 15522 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: 407636 ave 407636 max 407636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407636 Ave neighs/atom = 177.929 Neighbor list builds = 3 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 : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326 0 -8493.0675 0 -8493.0675 -10784.107 40827.011 1326 0 -8494.1615 0 -8494.1615 -1864.8695 40465.502 Loop time of 30.6439 on 1 procs for 1000 steps with 2291 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8493.06746419 -8494.1615087 -8494.16150892 Force two-norm initial, final = 347.179 0.0838245 Force max component initial, final = 251.926 0.0606434 Final line search alpha, max atom move = 0.0241654 0.00146547 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.005 | 30.005 | 30.005 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1409 | 0.1409 | 0.1409 | 0.0 | 0.46 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4977 | | | 1.62 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14044 ave 14044 max 14044 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: 406846 ave 406846 max 406846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406846 Ave neighs/atom = 177.584 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.862 | 9.862 | 9.862 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8494.1615 0 -8494.1615 -1864.8695 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2291 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: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14074 ave 14074 max 14074 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: 413588 ave 413588 max 413588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413588 Ave neighs/atom = 180.527 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.862 | 9.862 | 9.862 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 -8494.1615 -8494.1615 70.000894 140.63255 4.1105079 -1864.8695 -1864.8695 2.3904645 -5597.6412 0.6422861 2.5202244 752.61946 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2291 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: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14074 ave 14074 max 14074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206794 ave 206794 max 206794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413588 ave 413588 max 413588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413588 Ave neighs/atom = 180.527 Neighbor list builds = 0 Dangerous builds = 0 2291 -8494.16150891869 eV 2.52022441629684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40