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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -41.2268 0) to (29.1488 41.2268 5.77233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14391 6.4663 5.77233 Created 410 atoms create_atoms CPU = 0.000226974 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14391 6.4663 5.77233 Created 410 atoms create_atoms CPU = 0.000128031 secs 410 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 14 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 808 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.819 | 5.819 | 5.819 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2871.6422 0 -2871.6422 1984.6553 34 0 -2885.1674 0 -2885.1674 -2870.7473 Loop time of 0.531318 on 1 procs for 34 steps with 808 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 = -2871.6422491 -2885.16484574 -2885.16737164 Force two-norm initial, final = 15.7869 0.102839 Force max component initial, final = 3.80843 0.0222948 Final line search alpha, max atom move = 1 0.0222948 Iterations, force evaluations = 34 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.518 | 0.518 | 0.518 | 0.0 | 97.49 Neigh | 0.0083961 | 0.0083961 | 0.0083961 | 0.0 | 1.58 Comm | 0.0035579 | 0.0035579 | 0.0035579 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001364 | | | 0.26 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9156 ave 9156 max 9156 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: 343348 ave 343348 max 343348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343348 Ave neighs/atom = 424.936 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.819 | 5.819 | 5.819 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -2885.1674 0 -2885.1674 -2870.7473 13873.372 37 0 -2885.2149 0 -2885.2149 140.39843 13828.469 Loop time of 0.045074 on 1 procs for 3 steps with 808 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2885.16737164 -2885.21443992 -2885.21493981 Force two-norm initial, final = 41.0636 0.117311 Force max component initial, final = 29.9778 0.027052 Final line search alpha, max atom move = 0.000652424 1.76494e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044187 | 0.044187 | 0.044187 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000632 | | | 1.40 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9156 ave 9156 max 9156 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: 343284 ave 343284 max 343284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343284 Ave neighs/atom = 424.856 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.957 | 5.957 | 5.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2885.2149 0 -2885.2149 140.39843 Loop time of 1.19209e-06 on 1 procs for 0 steps with 808 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 | | 1.192e-06 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9156 ave 9156 max 9156 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: 343520 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 425.149 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) = 5.957 | 5.957 | 5.957 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 -2885.2149 -2885.2149 29.088655 82.453552 5.7655547 140.39843 140.39843 -0.39232424 423.69966 -2.1120383 2.5466115 623.93786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9156 ave 9156 max 9156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171760 ave 171760 max 171760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343520 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 425.149 Neighbor list builds = 0 Dangerous builds = 0 808 -2885.21493980738 eV 2.54661149052725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00