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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -36.5453 0) to (25.8389 36.5453 4.9727) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74198 4.7369 4.9727 Created 440 atoms create_atoms CPU = 0.000355005 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74198 4.7369 4.9727 Created 440 atoms create_atoms CPU = 0.000236988 secs 440 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 6 17 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 864 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.408 | 5.408 | 5.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4101.1073 0 -4101.1073 74981.099 34 0 -4195.241 0 -4195.241 8540.6956 Loop time of 0.387239 on 1 procs for 34 steps with 864 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4101.10731001 -4195.23860625 -4195.24104714 Force two-norm initial, final = 170.18 0.152847 Force max component initial, final = 25.6694 0.0119794 Final line search alpha, max atom move = 1 0.0119794 Iterations, force evaluations = 34 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38233 | 0.38233 | 0.38233 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031247 | 0.0031247 | 0.0031247 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001783 | | | 0.46 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 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: 216352 ave 216352 max 216352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216352 Ave neighs/atom = 250.407 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -4195.241 0 -4195.241 8540.6956 9391.358 38 0 -4195.3641 0 -4195.3641 202.30026 9433.8786 Loop time of 0.030699 on 1 procs for 4 steps with 864 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4195.24104714 -4195.3640549 -4195.36407462 Force two-norm initial, final = 76.9549 0.208105 Force max component initial, final = 58.5094 0.0706948 Final line search alpha, max atom move = 0.00186104 0.000131566 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029726 | 0.029726 | 0.029726 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007098 | | | 2.31 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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: 218368 ave 218368 max 218368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218368 Ave neighs/atom = 252.741 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4195.3641 0 -4195.3641 202.30026 Loop time of 2.14577e-06 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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: 218240 ave 218240 max 218240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218240 Ave neighs/atom = 252.593 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) = 5.549 | 5.549 | 5.549 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 -4195.3641 -4195.3641 25.904035 73.090559 4.9826639 202.30026 202.30026 -12.03651 616.93057 2.0067151 2.3319546 409.78637 Loop time of 1.90735e-06 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109120 ave 109120 max 109120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218240 ave 218240 max 218240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218240 Ave neighs/atom = 252.593 Neighbor list builds = 0 Dangerous builds = 0 864 -4195.36407461868 eV 2.33195457937964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00