LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -57.9878 0) to (57.9838 57.9878 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80841 4.80841 4.04976 Created 822 atoms create_atoms CPU = 0.000372887 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80841 4.80841 4.04976 Created 822 atoms create_atoms CPU = 0.000239849 secs 822 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 1 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1620 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.556 | 5.556 | 5.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5345.5224 0 -5345.5224 518.0208 123 0 -5361.2495 0 -5361.2495 -5022.1993 Loop time of 1.73971 on 1 procs for 123 steps with 1620 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5345.52235653 -5361.24952273 -5361.24952273 Force two-norm initial, final = 19.5209 0.0307716 Force max component initial, final = 4.45072 0.00418131 Final line search alpha, max atom move = 7.62939e-06 3.19009e-08 Iterations, force evaluations = 123 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7018 | 1.7018 | 1.7018 | 0.0 | 97.82 Neigh | 0.013205 | 0.013205 | 0.013205 | 0.0 | 0.76 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008927 | | | 0.51 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10430 ave 10430 max 10430 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: 278616 ave 278616 max 278616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278616 Ave neighs/atom = 171.985 Neighbor list builds = 2 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.556 | 5.556 | 5.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -5361.2495 0 -5361.2495 -5022.1993 27233.483 200 0 -5361.519 0 -5361.519 -320.22951 27062.257 Loop time of 1.12771 on 1 procs for 77 steps with 1620 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5361.24952273 -5361.51897947 -5361.51897947 Force two-norm initial, final = 119.785 0.131584 Force max component initial, final = 87.2898 0.0916051 Final line search alpha, max atom move = 3.92769e-07 3.59796e-08 Iterations, force evaluations = 77 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094802 | 0.0094802 | 0.0094802 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03201 | | | 2.84 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10450 ave 10450 max 10450 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: 279044 ave 279044 max 279044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279044 Ave neighs/atom = 172.249 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.694 | 5.694 | 5.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5361.519 0 -5361.519 -320.22951 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 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: 279656 ave 279656 max 279656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279656 Ave neighs/atom = 172.627 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 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 -5361.519 -5361.519 57.768918 115.97568 4.0392697 -320.22951 -320.22951 -1.6785385 -964.41926 5.4092747 2.5711354 948.6689 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139828 ave 139828 max 139828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279656 ave 279656 max 279656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279656 Ave neighs/atom = 172.627 Neighbor list builds = 0 Dangerous builds = 0 1620 -5361.51897947337 eV 2.5711353837208 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02