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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -54.6421 0) to (54.638 54.6421 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73548 5.73548 4.06121 Created 726 atoms create_atoms CPU = 0.000234842 secs 726 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73548 5.73548 4.06121 Created 726 atoms create_atoms CPU = 0.000170946 secs 726 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 12 23 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1424 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.93 | 5.93 | 5.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3779.4931 0 -3779.4931 211.1802 412 0 -3833.7967 0 -3833.7967 -10086.477 Loop time of 6.05442 on 1 procs for 412 steps with 1424 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3779.49311247 -3833.79671909 -3833.79671909 Force two-norm initial, final = 19.9248 1.17038e-05 Force max component initial, final = 3.52456 9.53029e-07 Final line search alpha, max atom move = 1 9.53029e-07 Iterations, force evaluations = 412 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9378 | 5.9378 | 5.9378 | 0.0 | 98.07 Neigh | 0.030983 | 0.030983 | 0.030983 | 0.0 | 0.51 Comm | 0.058818 | 0.058818 | 0.058818 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02679 | | | 0.44 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12202 ave 12202 max 12202 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: 318520 ave 318520 max 318520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318520 Ave neighs/atom = 223.68 Neighbor list builds = 4 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412 0 -3833.7967 0 -3833.7967 -10086.477 24249.808 1412 0 -3834.4193 0 -3834.4193 -4178.9564 24049.113 Loop time of 15.4404 on 1 procs for 1000 steps with 1424 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3833.79671909 -3834.41927356 -3834.41927383 Force two-norm initial, final = 131.271 0.0447683 Force max component initial, final = 123.079 0.0445152 Final line search alpha, max atom move = 0.0421619 0.00187684 Iterations, force evaluations = 1000 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.91 | 14.91 | 14.91 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.83 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4029 | | | 2.61 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12172 ave 12172 max 12172 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: 318584 ave 318584 max 318584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318584 Ave neighs/atom = 223.725 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.068 | 6.068 | 6.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3834.4193 0 -3834.4193 -4178.9564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12172 ave 12172 max 12172 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: 318920 ave 318920 max 318920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318920 Ave neighs/atom = 223.961 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) = 6.068 | 6.068 | 6.068 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 -3834.4193 -3834.4193 54.799034 109.2842 4.0157695 -4178.9564 -4178.9564 2.9743847 -12539.765 -0.078650236 2.5912065 182.46634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12172 ave 12172 max 12172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159460 ave 159460 max 159460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318920 ave 318920 max 318920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318920 Ave neighs/atom = 223.961 Neighbor list builds = 0 Dangerous builds = 0 1424 -3834.41927382976 eV 2.59120648949952 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21