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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -69.0295 0) to (34.5129 69.0295 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04122 5.04122 3.65836 Created 714 atoms create_atoms CPU = 0.000235081 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04122 5.04122 3.65836 Created 714 atoms create_atoms CPU = 0.000143051 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1415 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5624.7007 0 -5624.7007 2049.0581 311 0 -5660.4476 0 -5660.4476 -6821.2655 Loop time of 2.63505 on 1 procs for 311 steps with 1415 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5624.70066889 -5660.4423149 -5660.44759514 Force two-norm initial, final = 26.4258 0.241038 Force max component initial, final = 9.24978 0.0716248 Final line search alpha, max atom move = 1 0.0716248 Iterations, force evaluations = 311 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5613 | 2.5613 | 2.5613 | 0.0 | 97.20 Neigh | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.81 Comm | 0.033538 | 0.033538 | 0.033538 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01876 | | | 0.71 Nlocal: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9765 ave 9765 max 9765 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: 195546 ave 195546 max 195546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195546 Ave neighs/atom = 138.195 Neighbor list builds = 4 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 : 311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311 0 -5660.4476 0 -5660.4476 -6821.2655 17431.472 348 0 -5672.4205 0 -5672.4205 -14001.634 17591.156 Loop time of 0.193241 on 1 procs for 37 steps with 1415 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5660.44759514 -5672.41779551 -5672.42045088 Force two-norm initial, final = 504.747 3.05898 Force max component initial, final = 429.368 0.975084 Final line search alpha, max atom move = 0.000175309 0.000170941 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18318 | 0.18318 | 0.18318 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021541 | 0.0021541 | 0.0021541 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00791 | | | 4.09 Nlocal: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9740 ave 9740 max 9740 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: 196054 ave 196054 max 196054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196054 Ave neighs/atom = 138.554 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.63 | 5.63 | 5.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5672.4205 0 -5672.4205 -14001.634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1415 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: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9800 ave 9800 max 9800 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: 196678 ave 196678 max 196678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196678 Ave neighs/atom = 138.995 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) = 5.63 | 5.63 | 5.63 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 -5672.4205 -5672.4205 33.60137 138.0591 3.7920354 -14001.634 -14001.634 52.616801 -41965.466 -92.054155 2.257027 580.14935 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1415 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: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9800 ave 9800 max 9800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98339 ave 98339 max 98339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196678 ave 196678 max 196678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196678 Ave neighs/atom = 138.995 Neighbor list builds = 0 Dangerous builds = 0 1415 -5672.42045087695 eV 2.25702696100137 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02