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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -48.9375 0) to (59.931 48.9375 9.91985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74681 6.03289 6.61324 Created 1755 atoms create_atoms CPU = 0.000490904 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74681 6.03289 6.61324 Created 1755 atoms create_atoms CPU = 0.000382185 secs 1755 atoms in group lower Displacing atoms ... 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 23 3 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.376 | 7.376 | 7.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11376.221 0 -11376.221 2746.6407 63 0 -11443.326 0 -11443.326 -7255.6993 Loop time of 1.45999 on 1 procs for 63 steps with 3456 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11376.2210151 -11443.3145143 -11443.3255838 Force two-norm initial, final = 46.7116 0.234234 Force max component initial, final = 7.7638 0.0458695 Final line search alpha, max atom move = 1 0.0458695 Iterations, force evaluations = 63 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 97.67 Neigh | 0.016792 | 0.016792 | 0.016792 | 0.0 | 1.15 Comm | 0.008141 | 0.008141 | 0.008141 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009032 | | | 0.62 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10940 ave 10940 max 10940 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: 584300 ave 584300 max 584300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584300 Ave neighs/atom = 169.068 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -11443.326 0 -11443.326 -7255.6993 58187.413 70 0 -11444.692 0 -11444.692 -394.557 57652.936 Loop time of 0.12208 on 1 procs for 7 steps with 3456 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11443.3255838 -11444.6831803 -11444.6916252 Force two-norm initial, final = 389.309 5.60881 Force max component initial, final = 304.006 4.77528 Final line search alpha, max atom move = 5.24062e-05 0.000250255 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11883 | 0.11883 | 0.11883 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002673 | | | 2.19 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10954 ave 10954 max 10954 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: 586308 ave 586308 max 586308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586308 Ave neighs/atom = 169.649 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.515 | 7.515 | 7.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11444.692 0 -11444.692 -394.557 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11027 ave 11027 max 11027 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: 589964 ave 589964 max 589964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589964 Ave neighs/atom = 170.707 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) = 7.515 | 7.515 | 7.515 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 -11444.692 -11444.692 59.542436 97.875058 9.8928815 -394.557 -394.557 -131.84479 -970.91237 -80.913835 2.5835467 2459.9168 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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 | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11027 ave 11027 max 11027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294982 ave 294982 max 294982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589964 ave 589964 max 589964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589964 Ave neighs/atom = 170.707 Neighbor list builds = 0 Dangerous builds = 0 3456 -11444.6916251841 eV 2.5835466938624 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01