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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -61.1808 0) to (43.2585 61.1808 5.72972) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.83028 6.97629 5.72972 Created 916 atoms create_atoms CPU = 0.000828981 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.83028 6.97629 5.72972 Created 916 atoms create_atoms CPU = 0.000675201 secs 916 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 31 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.574 | 5.574 | 5.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6009.526 0 -6009.526 15429.97 43 0 -6089.8666 0 -6089.8666 1017.1419 Loop time of 0.324752 on 1 procs for 43 steps with 1816 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6009.52598043 -6089.86085149 -6089.86663825 Force two-norm initial, final = 113.481 0.24371 Force max component initial, final = 29.7934 0.026427 Final line search alpha, max atom move = 1 0.026427 Iterations, force evaluations = 43 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31271 | 0.31271 | 0.31271 | 0.0 | 96.29 Neigh | 0.005167 | 0.005167 | 0.005167 | 0.0 | 1.59 Comm | 0.0040321 | 0.0040321 | 0.0040321 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002838 | | | 0.87 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 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: 241624 ave 241624 max 241624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241624 Ave neighs/atom = 133.053 Neighbor list builds = 1 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.574 | 5.574 | 5.574 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -6089.8666 0 -6089.8666 1017.1419 30328.406 44 0 -6089.8701 0 -6089.8701 571.92453 30341.982 Loop time of 0.0180941 on 1 procs for 1 steps with 1816 atoms 110.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6089.86663825 -6089.86663825 -6089.87007316 Force two-norm initial, final = 16.119 4.50099 Force max component initial, final = 16.0999 4.49223 Final line search alpha, max atom move = 6.21123e-05 0.000279023 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017451 | 0.017451 | 0.017451 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004792 | | | 2.65 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 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: 241576 ave 241576 max 241576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241576 Ave neighs/atom = 133.026 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6089.8701 0 -6089.8701 571.92453 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 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: 241576 ave 241576 max 241576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241576 Ave neighs/atom = 133.026 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) = 5.712 | 5.712 | 5.712 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 -6089.8701 -6089.8701 43.259322 122.36151 5.7321744 571.92453 571.92453 -237.21217 1945.4781 7.5076906 2.7038959 926.60872 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120788 ave 120788 max 120788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241576 ave 241576 max 241576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241576 Ave neighs/atom = 133.026 Neighbor list builds = 0 Dangerous builds = 0 1816 -6089.87007313897 eV 2.70389590148868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00