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 -47.9615 0) to (29.3681 47.9615 8.8548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33965 5.44976 5.9032 Created 1070 atoms create_atoms CPU = 0.000488043 secs 1070 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33965 5.44976 5.9032 Created 1070 atoms create_atoms CPU = 0.000401974 secs 1070 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 8 25 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 76 atoms, new total = 2064 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7245.098 0 -7245.098 -8781.2388 57 0 -7294.4623 0 -7294.4623 -25313.707 Loop time of 0.62737 on 1 procs for 57 steps with 2064 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7245.09802017 -7294.45564145 -7294.46234171 Force two-norm initial, final = 7.66452 0.219847 Force max component initial, final = 0.805932 0.0113469 Final line search alpha, max atom move = 1 0.0113469 Iterations, force evaluations = 57 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61069 | 0.61069 | 0.61069 | 0.0 | 97.34 Neigh | 0.0071259 | 0.0071259 | 0.0071259 | 0.0 | 1.14 Comm | 0.0049064 | 0.0049064 | 0.0049064 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004649 | | | 0.74 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 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: 341960 ave 341960 max 341960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341960 Ave neighs/atom = 165.678 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -7294.4623 0 -7294.4623 -25313.707 24944.613 67 0 -7297.2154 0 -7297.2154 -4981.0373 24578.77 Loop time of 0.0673661 on 1 procs for 10 steps with 2064 atoms 103.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7294.46234171 -7297.21372896 -7297.21540976 Force two-norm initial, final = 512.168 0.42603 Force max component initial, final = 385.936 0.0902356 Final line search alpha, max atom move = 0.000111068 1.00223e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065024 | 0.065024 | 0.065024 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001876 | | | 2.78 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 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: 329764 ave 329764 max 329764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329764 Ave neighs/atom = 159.769 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.144 | 6.144 | 6.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7297.2154 0 -7297.2154 -4981.0373 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8052 ave 8052 max 8052 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: 337196 ave 337196 max 337196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337196 Ave neighs/atom = 163.37 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) = 6.144 | 6.144 | 6.144 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 -7297.2154 -7297.2154 29.10945 95.92293 8.8024527 -4981.0373 -4981.0373 -1.6281347 -14935.637 -5.8472658 2.4731326 522.92616 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8052 ave 8052 max 8052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168598 ave 168598 max 168598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 337196 ave 337196 max 337196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337196 Ave neighs/atom = 163.37 Neighbor list builds = 0 Dangerous builds = 0 2064 -7297.21540975516 eV 2.47313260751746 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00