LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -45.1028 0) to (27.618 45.1028 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45451 4.36451 4.67665 Created 746 atoms create_atoms CPU = 0.00104308 secs 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45451 4.36451 4.67665 Created 746 atoms create_atoms CPU = 0.000859022 secs 746 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 16 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1476 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.386 | 8.386 | 8.386 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5961.9096 0 -5961.9096 19713.545 69 0 -6139.6174 0 -6139.6174 -8333.373 Loop time of 3.97479 on 1 procs for 69 steps with 1476 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5961.90955146 -6139.61244514 -6139.61740148 Force two-norm initial, final = 170.881 0.298277 Force max component initial, final = 25.3564 0.0447309 Final line search alpha, max atom move = 1 0.0447309 Iterations, force evaluations = 69 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9212 | 3.9212 | 3.9212 | 0.0 | 98.65 Neigh | 0.031974 | 0.031974 | 0.031974 | 0.0 | 0.80 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006791 | | | 0.17 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13597 ave 13597 max 13597 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: 890306 ave 890306 max 890306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890306 Ave neighs/atom = 603.188 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -6139.6174 0 -6139.6174 -8333.373 17476.346 75 0 -6140.1077 0 -6140.1077 608.8082 17383.39 Loop time of 0.236557 on 1 procs for 6 steps with 1476 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 = -6139.61740148 -6140.10536689 -6140.10769603 Force two-norm initial, final = 189.354 0.946337 Force max component initial, final = 184.178 0.593794 Final line search alpha, max atom move = 0.000114229 6.78287e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23324 | 0.23324 | 0.23324 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002455 | | | 1.04 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13681 ave 13681 max 13681 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: 889082 ave 889082 max 889082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889082 Ave neighs/atom = 602.359 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.525 | 8.525 | 8.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6140.1077 0 -6140.1077 608.8082 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1476 atoms 157.3% 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 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: 890546 ave 890546 max 890546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890546 Ave neighs/atom = 603.351 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) = 8.525 | 8.525 | 8.525 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 -6140.1077 -6140.1077 27.47263 90.205591 7.0145655 608.8082 608.8082 -54.440303 1930.073 -49.20809 2.3146789 1264.8486 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 atoms 314.6% 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 445273 ave 445273 max 445273 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890546 ave 890546 max 890546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890546 Ave neighs/atom = 603.351 Neighbor list builds = 0 Dangerous builds = 0 1476 -6140.10769603495 eV 2.31467890278045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04