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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -57.6156 0) to (35.28 57.6156 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1491 atoms create_atoms CPU = 0.000709057 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1491 atoms create_atoms CPU = 0.000598192 secs 1491 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 31 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2937 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.549 | 6.549 | 6.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11668.368 0 -11668.368 -2622.7736 942 0 -11866.642 0 -11866.642 -71214.708 Loop time of 17.7108 on 1 procs for 942 steps with 2937 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11668.3676139 -11866.6318836 -11866.6416918 Force two-norm initial, final = 25.1411 0.301844 Force max component initial, final = 3.84299 0.0292105 Final line search alpha, max atom move = 1 0.0292105 Iterations, force evaluations = 942 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.24 | 17.24 | 17.24 | 0.0 | 97.34 Neigh | 0.24951 | 0.24951 | 0.24951 | 0.0 | 1.41 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.109 | | | 0.62 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929 ave 9929 max 9929 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: 436504 ave 436504 max 436504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436504 Ave neighs/atom = 148.622 Neighbor list builds = 20 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 : 942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.549 | 6.549 | 6.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 942 0 -11866.642 0 -11866.642 -71214.708 36430.2 993 0 -11925.312 0 -11925.312 -21207.677 35270.862 Loop time of 0.471287 on 1 procs for 51 steps with 2937 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 = -11866.6416918 -11925.3080289 -11925.3122016 Force two-norm initial, final = 2501.16 9.84046 Force max component initial, final = 2483.25 4.83399 Final line search alpha, max atom move = 0.000135486 0.000654939 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44197 | 0.44197 | 0.44197 | 0.0 | 93.78 Neigh | 0.012889 | 0.012889 | 0.012889 | 0.0 | 2.73 Comm | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01338 | | | 2.84 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10006 ave 10006 max 10006 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: 449564 ave 449564 max 449564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449564 Ave neighs/atom = 153.069 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.685 | 6.685 | 6.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11925.312 0 -11925.312 -21207.677 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2937 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: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9966 ave 9966 max 9966 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: 459784 ave 459784 max 459784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459784 Ave neighs/atom = 156.549 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) = 6.685 | 6.685 | 6.685 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 -11925.312 -11925.312 33.545206 115.23129 9.1246282 -21207.677 -21207.677 167.98369 -63567.426 -223.58996 2.266757 5231.7974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2937 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: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9966 ave 9966 max 9966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229892 ave 229892 max 229892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459784 ave 459784 max 459784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459784 Ave neighs/atom = 156.549 Neighbor list builds = 0 Dangerous builds = 0 2937 -11925.3122015962 eV 2.26675704246092 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18