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 = 3.615 3.615 3.615 Created orthogonal box = (0 -63.8572 0) to (36.8659 63.8572 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67168 5.73045 6.26136 Created 1252 atoms create_atoms CPU = 0.000720978 secs 1252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67168 5.73045 6.26136 Created 1252 atoms create_atoms CPU = 0.000643969 secs 1252 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 35 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2480 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8708.7984 0 -8708.7984 4550.7644 37 0 -8753.0505 0 -8753.0505 -4043.073 Loop time of 0.394528 on 1 procs for 37 steps with 2480 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8708.7983573 -8753.04318422 -8753.05051292 Force two-norm initial, final = 60.4193 0.325649 Force max component initial, final = 8.77993 0.0734696 Final line search alpha, max atom move = 1 0.0734696 Iterations, force evaluations = 37 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3777 | 0.3777 | 0.3777 | 0.0 | 95.73 Neigh | 0.0081902 | 0.0081902 | 0.0081902 | 0.0 | 2.08 Comm | 0.0048339 | 0.0048339 | 0.0048339 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003803 | | | 0.96 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11819 ave 11819 max 11819 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: 347264 ave 347264 max 347264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347264 Ave neighs/atom = 140.026 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -8753.0505 0 -8753.0505 -4043.073 29480.45 39 0 -8753.121 0 -8753.121 -1060.1058 29416.615 Loop time of 0.0332181 on 1 procs for 2 steps with 2480 atoms 120.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8753.05051292 -8753.11644249 -8753.1209892 Force two-norm initial, final = 89.6118 5.34109 Force max component initial, final = 75.1411 5.10614 Final line search alpha, max atom move = 4.77806e-05 0.000243974 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031961 | 0.031961 | 0.031961 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000946 | | | 2.85 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11810 ave 11810 max 11810 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: 347784 ave 347784 max 347784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347784 Ave neighs/atom = 140.235 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.285 | 6.285 | 6.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8753.121 0 -8753.121 -1060.1058 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2480 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 | | 1.192e-06 | | |100.00 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11810 ave 11810 max 11810 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: 347856 ave 347856 max 347856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347856 Ave neighs/atom = 140.265 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) = 6.285 | 6.285 | 6.285 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 -8753.121 -8753.121 36.837622 127.7145 6.2526039 -1060.1058 -1060.1058 277.89266 -3375.0245 -83.18557 2.3060014 1057.4249 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11810 ave 11810 max 11810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173928 ave 173928 max 173928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347856 ave 347856 max 347856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347856 Ave neighs/atom = 140.265 Neighbor list builds = 0 Dangerous builds = 0 2480 -8753.12049094896 eV 2.30600143336593 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00