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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -48.9588 0) to (59.9571 48.9588 9.92417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74931 6.03552 6.61611 Created 1756 atoms create_atoms CPU = 0.000746012 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74931 6.03552 6.61611 Created 1756 atoms create_atoms CPU = 0.000635147 secs 1756 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 25 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11496.985 0 -11496.985 5655.3145 72 0 -11576.165 0 -11576.165 -5517.6997 Loop time of 1.34375 on 1 procs for 72 steps with 3456 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11496.9847197 -11576.1533189 -11576.1648385 Force two-norm initial, final = 92.8112 0.364581 Force max component initial, final = 17.2165 0.0705598 Final line search alpha, max atom move = 1 0.0705598 Iterations, force evaluations = 72 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3008 | 1.3008 | 1.3008 | 0.0 | 96.81 Neigh | 0.024254 | 0.024254 | 0.024254 | 0.0 | 1.80 Comm | 0.0086637 | 0.0086637 | 0.0086637 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009982 | | | 0.74 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9639 ave 9639 max 9639 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: 457774 ave 457774 max 457774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457774 Ave neighs/atom = 132.458 Neighbor list builds = 2 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -11576.165 0 -11576.165 -5517.6997 58263.428 76 0 -11576.677 0 -11576.677 -836.21944 57980.828 Loop time of 0.049027 on 1 procs for 4 steps with 3456 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11576.1648385 -11576.6752288 -11576.6769027 Force two-norm initial, final = 288.468 0.448156 Force max component initial, final = 229.323 0.095877 Final line search alpha, max atom move = 9.27354e-05 8.89119e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047294 | 0.047294 | 0.047294 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001379 | | | 2.81 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9657 ave 9657 max 9657 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: 457718 ave 457718 max 457718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457718 Ave neighs/atom = 132.442 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.669 | 6.669 | 6.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11576.677 0 -11576.677 -836.21944 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: 9667 ave 9667 max 9667 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: 457920 ave 457920 max 457920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457920 Ave neighs/atom = 132.5 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) = 6.669 | 6.669 | 6.669 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 -11576.677 -11576.677 59.770575 97.91766 9.9068584 -836.21944 -836.21944 0.94273199 -2508.9253 -0.67574676 2.6085335 2110.0283 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: 9667 ave 9667 max 9667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228960 ave 228960 max 228960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 457920 ave 457920 max 457920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457920 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 3456 -11576.6769026362 eV 2.60853345000212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01