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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -43.6833 0) to (53.4965 43.6833 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1298 5.38517 5.90321 Created 1754 atoms create_atoms CPU = 0.000503063 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1298 5.38517 5.90321 Created 1754 atoms create_atoms CPU = 0.000390053 secs 1754 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.509 | 7.509 | 7.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12136.939 0 -12136.939 -1086.5309 59 0 -12201.995 0 -12201.995 -8644.925 Loop time of 1.5653 on 1 procs for 59 steps with 3456 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12136.9392057 -12201.983551 -12201.9954699 Force two-norm initial, final = 43.9526 0.34782 Force max component initial, final = 6.79348 0.0640684 Final line search alpha, max atom move = 1 0.0640684 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 98.09 Neigh | 0.013935 | 0.013935 | 0.013935 | 0.0 | 0.89 Comm | 0.00804 | 0.00804 | 0.00804 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007982 | | | 0.51 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12305 ave 12305 max 12305 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: 690202 ave 690202 max 690202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690202 Ave neighs/atom = 199.711 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.891 | 7.891 | 7.891 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -12201.995 0 -12201.995 -8644.925 41385.728 64 0 -12202.834 0 -12202.834 229.77123 41119.22 Loop time of 0.11012 on 1 procs for 5 steps with 3456 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 = -12201.9954699 -12202.8315395 -12202.8339553 Force two-norm initial, final = 360.994 0.469904 Force max component initial, final = 269.466 0.0824122 Final line search alpha, max atom move = 9.69038e-05 7.98605e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1073 | 0.1073 | 0.1073 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00227 | | | 2.06 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12300 ave 12300 max 12300 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: 690848 ave 690848 max 690848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690848 Ave neighs/atom = 199.898 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 8.029 | 8.029 | 8.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12202.834 0 -12202.834 229.77123 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: 12305 ave 12305 max 12305 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: 692198 ave 692198 max 692198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692198 Ave neighs/atom = 200.289 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) = 8.029 | 8.029 | 8.029 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 -12202.834 -12202.834 53.286554 87.36669 8.8324533 229.77123 229.77123 0.11475416 691.96172 -2.76279 2.3018799 1735.6261 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: 12305 ave 12305 max 12305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346099 ave 346099 max 346099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692198 ave 692198 max 692198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692198 Ave neighs/atom = 200.289 Neighbor list builds = 0 Dangerous builds = 0 3456 -12202.8339553054 eV 2.30187994030263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01