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 = 3.52 3.52 3.52 Created orthogonal box = (0 -70.5793 0) to (40.7469 70.5793 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47347 5.61797 6.09682 Created 1610 atoms create_atoms CPU = 0.000693083 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47347 5.61797 6.09682 Created 1610 atoms create_atoms CPU = 0.00061512 secs 1610 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 12 42 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 12 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14100.749 0 -14100.749 97667.984 18 0 -14142.685 0 -14142.685 97438.705 Loop time of 1.67225 on 1 procs for 18 steps with 3188 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 = -14100.7492963 -14142.6746306 -14142.6845596 Force two-norm initial, final = 22685.4 831.846 Force max component initial, final = 8404.91 318.507 Final line search alpha, max atom move = 2.12877e-07 6.78028e-05 Iterations, force evaluations = 18 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6415 | 1.6415 | 1.6415 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01102 | | | 0.66 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12334 ave 12334 max 12334 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: 422220 ave 422220 max 422220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422220 Ave neighs/atom = 132.44 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -14142.685 0 -14142.685 97438.705 35067.572 19 0 -14142.694 0 -14142.694 29259.824 35067.937 Loop time of 0.0570982 on 1 procs for 1 steps with 3188 atoms 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14142.6845596 -14142.6845596 -14142.6942272 Force two-norm initial, final = 1200.94 850.048 Force max component initial, final = 866.19 403.057 Final line search alpha, max atom move = 7.21551e-08 2.90826e-05 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054832 | 0.054832 | 0.054832 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001682 | | | 2.95 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12334 ave 12334 max 12334 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: 422188 ave 422188 max 422188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422188 Ave neighs/atom = 132.43 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 6.784 | 6.784 | 6.784 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14142.694 0 -14142.694 29259.824 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3188 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 | | 2.146e-06 | | |100.00 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12334 ave 12334 max 12334 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: 422188 ave 422188 max 422188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422188 Ave neighs/atom = 132.43 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) = 6.784 | 6.784 | 6.784 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 -14142.694 -14142.694 40.747371 141.1586 6.0968187 29259.824 29259.824 -18414.958 106297.98 -103.5536 2.1511732 1236.0101 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12334 ave 12334 max 12334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211094 ave 211094 max 211094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422188 ave 422188 max 422188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422188 Ave neighs/atom = 132.43 Neighbor list builds = 0 Dangerous builds = 0 3188 -14142.6942272071 eV 2.15117318275645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01