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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -40.5565 0) to (20.2767 40.5565 3.16669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45098 4.45098 3.16669 Created 165 atoms create_atoms CPU = 0.000174046 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45098 4.45098 3.16669 Created 165 atoms create_atoms CPU = 5.22137e-05 secs 165 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 25 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 328 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 44.877059 0 44.877059 24840.618 85 0 10.205836 0 10.205836 6787.9383 Loop time of 7.26297 on 1 procs for 85 steps with 328 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 = 44.8770585276 10.2058459321 10.2058358705 Force two-norm initial, final = 34.3531 0.011569 Force max component initial, final = 10.9606 0.00278431 Final line search alpha, max atom move = 1 0.00278431 Iterations, force evaluations = 85 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2572 | 7.2572 | 7.2572 | 0.0 | 99.92 Neigh | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.02 Comm | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001475 | | | 0.02 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2937 ave 2937 max 2937 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: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 65.0732 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.434 | 4.434 | 4.434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 10.205836 0 10.205836 6787.9383 5208.2633 89 0 10.18536 0 10.18536 2182.6317 5217.3953 Loop time of 0.426317 on 1 procs for 4 steps with 328 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 10.2058358705 10.185361325 10.1853596554 Force two-norm initial, final = 25.3527 0.244546 Force max component initial, final = 23.2707 0.183011 Final line search alpha, max atom move = 0.119715 0.0219093 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42579 | 0.42579 | 0.42579 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003862 | | | 0.09 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 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: 21324 ave 21324 max 21324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21324 Ave neighs/atom = 65.0122 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10.18536 0 10.18536 2182.6317 Loop time of 9.53674e-07 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 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: 21322 ave 21322 max 21322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21322 Ave neighs/atom = 65.0061 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) = 4.572 | 4.572 | 4.572 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 10.18536 10.18536 20.312099 81.113079 3.1667082 2182.6317 2182.6317 47.561147 6444.1338 56.200161 2.4583891 123.01659 Loop time of 9.53674e-07 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21322 ave 21322 max 21322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21322 Ave neighs/atom = 65.0061 Neighbor list builds = 0 Dangerous builds = 0 328 -2245.48622658538 eV 2.45838905541846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07