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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -53.9167 0) to (53.9127 53.9167 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84608 4.84608 4.04093 Created 714 atoms create_atoms CPU = 0.00030303 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84608 4.84608 4.04093 Created 714 atoms create_atoms CPU = 0.000169039 secs 714 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 22 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1408 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.929 | 5.929 | 5.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5464.3627 0 -5464.3627 1558.3904 387 0 -5482.8175 0 -5482.8175 -3035.3873 Loop time of 7.25179 on 1 procs for 387 steps with 1408 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5464.36267952 -5482.81747801 -5482.81747801 Force two-norm initial, final = 23.0668 4.35472e-09 Force max component initial, final = 4.63559 8.27601e-10 Final line search alpha, max atom move = 1 8.27601e-10 Iterations, force evaluations = 387 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1562 | 7.1562 | 7.1562 | 0.0 | 98.68 Neigh | 0.01463 | 0.01463 | 0.01463 | 0.0 | 0.20 Comm | 0.05512 | 0.05512 | 0.05512 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02584 | | | 0.36 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12296 ave 12296 max 12296 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: 345448 ave 345448 max 345448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345448 Ave neighs/atom = 245.347 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 : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 387 0 -5482.8175 0 -5482.8175 -3035.3873 23492.292 1387 0 -5482.8815 0 -5482.8815 -585.82297 23421.538 Loop time of 18.3933 on 1 procs for 1000 steps with 1408 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5482.81747801 -5482.88146144 -5482.88146144 Force two-norm initial, final = 57.1255 0.00457104 Force max component initial, final = 45.1592 0.00293445 Final line search alpha, max atom move = 0.242663 0.000712084 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3982 | | | 2.16 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12296 ave 12296 max 12296 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: 345768 ave 345768 max 345768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345768 Ave neighs/atom = 245.574 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.067 | 6.067 | 6.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5482.8815 0 -5482.8815 -585.82297 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12296 ave 12296 max 12296 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: 345896 ave 345896 max 345896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345896 Ave neighs/atom = 245.665 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) = 6.067 | 6.067 | 6.067 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 -5482.8815 -5482.8815 53.867868 107.83345 4.0321077 -585.82297 -585.82297 0.086278886 -1757.7555 0.2002963 2.5111405 892.75793 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12296 ave 12296 max 12296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172948 ave 172948 max 172948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345896 ave 345896 max 345896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345896 Ave neighs/atom = 245.665 Neighbor list builds = 0 Dangerous builds = 0 1408 -5482.88146144217 eV 2.51114052078896 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25