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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -44.2083 0) to (54.1394 44.2083 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19145 5.44989 5.97415 Created 1756 atoms create_atoms CPU = 0.00063014 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19145 5.44989 5.97415 Created 1756 atoms create_atoms CPU = 0.000542879 secs 1756 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 = 15 25 3 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 62 atoms, new total = 3450 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 = 15 25 3 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) = 6.56 | 6.56 | 6.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13279.424 0 -13279.424 -537.83237 654 0 -13504.861 0 -13504.861 -61246.085 Loop time of 13.6962 on 1 procs for 654 steps with 3450 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 = -13279.4235326 -13504.8491328 -13504.8608215 Force two-norm initial, final = 50.5616 0.349804 Force max component initial, final = 8.21557 0.0737695 Final line search alpha, max atom move = 1 0.0737695 Iterations, force evaluations = 654 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 97.68 Neigh | 0.13972 | 0.13972 | 0.13972 | 0.0 | 1.02 Comm | 0.085368 | 0.085368 | 0.085368 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09213 | | | 0.67 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9994 ave 9994 max 9994 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: 469570 ave 469570 max 469570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469570 Ave neighs/atom = 136.107 Neighbor list builds = 10 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 : 654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 654 0 -13504.861 0 -13504.861 -61246.085 42895.812 686 0 -13537.007 0 -13537.007 -14669.665 41396.87 Loop time of 0.400895 on 1 procs for 32 steps with 3450 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 = -13504.8608215 -13537.0024075 -13537.0065105 Force two-norm initial, final = 2161.15 25.1438 Force max component initial, final = 1942.81 20.3655 Final line search alpha, max atom move = 0.000612816 0.0124803 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37402 | 0.37402 | 0.37402 | 0.0 | 93.30 Neigh | 0.013766 | 0.013766 | 0.013766 | 0.0 | 3.43 Comm | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01076 | | | 2.68 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10088 ave 10088 max 10088 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: 479932 ave 479932 max 479932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479932 Ave neighs/atom = 139.111 Neighbor list builds = 1 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 = 15 25 3 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) = 6.701 | 6.701 | 6.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13537.007 0 -13537.007 -14669.665 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3450 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: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10106 ave 10106 max 10106 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: 484074 ave 484074 max 484074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484074 Ave neighs/atom = 140.311 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) = 6.701 | 6.701 | 6.701 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 -13537.007 -13537.007 52.478984 88.416635 8.92171 -14669.665 -14669.665 764.02756 -45279.391 506.36927 2.2609982 7557.5264 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3450 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: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10106 ave 10106 max 10106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242037 ave 242037 max 242037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484074 ave 484074 max 484074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484074 Ave neighs/atom = 140.311 Neighbor list builds = 0 Dangerous builds = 0 3450 -13537.0065105094 eV 2.26099815925086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14