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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -50.2737 0) to (35.5464 50.2737 4.97749) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57591 4.43561 4.97749 Created 824 atoms create_atoms CPU = 0.000341177 secs 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57591 4.43561 4.97749 Created 824 atoms create_atoms CPU = 0.000231028 secs 824 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 27 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1632 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.563 | 5.563 | 5.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7143.9575 0 -7143.9575 28812.735 43 0 -7239.0628 0 -7239.0628 7676.3352 Loop time of 0.466882 on 1 procs for 43 steps with 1632 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7143.95752072 -7239.05741899 -7239.06281037 Force two-norm initial, final = 88.246 0.242288 Force max component initial, final = 13.2807 0.0159604 Final line search alpha, max atom move = 1 0.0159604 Iterations, force evaluations = 43 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45895 | 0.45895 | 0.45895 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047679 | 0.0047679 | 0.0047679 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00316 | | | 0.68 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9769 ave 9769 max 9769 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: 286000 ave 286000 max 286000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286000 Ave neighs/atom = 175.245 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -7239.0628 0 -7239.0628 7676.3352 17790.055 46 0 -7239.202 0 -7239.202 997.69106 17856.886 Loop time of 0.0315158 on 1 procs for 3 steps with 1632 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7239.06281037 -7239.20157918 -7239.20199742 Force two-norm initial, final = 116.067 1.38118 Force max component initial, final = 90.1798 1.34652 Final line search alpha, max atom move = 0.000159865 0.000215262 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030238 | 0.030238 | 0.030238 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009782 | | | 3.10 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9773 ave 9773 max 9773 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: 284416 ave 284416 max 284416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284416 Ave neighs/atom = 174.275 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7239.202 0 -7239.202 997.69106 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1632 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: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9773 ave 9773 max 9773 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: 284256 ave 284256 max 284256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284256 Ave neighs/atom = 174.176 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) = 5.701 | 5.701 | 5.701 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 -7239.202 -7239.202 35.623442 100.54745 4.9853858 997.69106 997.69106 15.413516 3098.6653 -121.00568 2.3516305 433.93766 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1632 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: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9773 ave 9773 max 9773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142128 ave 142128 max 142128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284256 ave 284256 max 284256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284256 Ave neighs/atom = 174.176 Neighbor list builds = 0 Dangerous builds = 0 1632 -7239.2023865188 eV 2.35163046405595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00