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 = 3.63376 3.63376 3.63376 Created orthogonal box = (0 -68.5653 0) to (34.2808 68.5653 3.63376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00731 5.00731 3.63376 Created 714 atoms create_atoms CPU = 0.000353098 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00731 5.00731 3.63376 Created 714 atoms create_atoms CPU = 0.000213861 secs 714 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 45 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1416 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.08 | 5.08 | 5.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5772.3152 0 -5772.3152 279.2268 28 0 -5793.8469 0 -5793.8469 -4831.5574 Loop time of 30.1304 on 1 procs for 28 steps with 1416 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5772.31519529 -5793.84118644 -5793.84688709 Force two-norm initial, final = 34.0306 0.214196 Force max component initial, final = 9.57161 0.0607123 Final line search alpha, max atom move = 1 0.0607123 Iterations, force evaluations = 28 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.123 | 30.123 | 30.123 | 0.0 | 99.97 Neigh | 0.0036731 | 0.0036731 | 0.0036731 | 0.0 | 0.01 Comm | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001543 | | | 0.01 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7971 ave 7971 max 7971 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: 110012 ave 110012 max 110012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110012 Ave neighs/atom = 77.6921 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.08 | 5.08 | 5.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -5793.8469 0 -5793.8469 -4831.5574 17082.142 31 0 -5793.925 0 -5793.925 -614.42007 17031.383 Loop time of 4.09791 on 1 procs for 3 steps with 1416 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5793.84688709 -5793.92496663 -5793.92497837 Force two-norm initial, final = 73.7501 0.337525 Force max component initial, final = 57.1595 0.256386 Final line search alpha, max atom move = 0.00604651 0.00155024 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0967 | 4.0967 | 4.0967 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008819 | | | 0.02 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7971 ave 7971 max 7971 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: 110012 ave 110012 max 110012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110012 Ave neighs/atom = 77.6921 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.218 | 5.218 | 5.218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5793.925 0 -5793.925 -614.42007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7971 ave 7971 max 7971 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: 110024 ave 110024 max 110024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110024 Ave neighs/atom = 77.7006 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) = 5.218 | 5.218 | 5.218 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 -5793.925 -5793.925 34.223282 137.13062 3.6290573 -614.42007 -614.42007 24.078278 -1864.8063 -2.53216 2.2887544 427.13513 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7971 ave 7971 max 7971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55012 ave 55012 max 55012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110024 ave 110024 max 110024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110024 Ave neighs/atom = 77.7006 Neighbor list builds = 0 Dangerous builds = 0 1416 -2184.36917852731 eV 2.28875442079256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36