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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -59.6137 0) to (42.1509 59.6137 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7242 5.51948 4.68343 Created 1298 atoms create_atoms CPU = 0.000844955 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7242 5.51948 4.68343 Created 1298 atoms create_atoms CPU = 0.000822783 secs 1298 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 12 32 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2568 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.929 | 6.929 | 6.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9825.2115 0 -9825.2115 27588.329 527 0 -10038.888 0 -10038.888 198178.26 Loop time of 12.9966 on 1 procs for 527 steps with 2568 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9825.2114544 -10038.8791017 -10038.8884271 Force two-norm initial, final = 175.938 0.686364 Force max component initial, final = 41.3903 0.0624753 Final line search alpha, max atom move = 0.44032 0.0275091 Iterations, force evaluations = 527 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 98.13 Neigh | 0.091299 | 0.091299 | 0.091299 | 0.0 | 0.70 Comm | 0.092411 | 0.092411 | 0.092411 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05889 | | | 0.45 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13352 ave 13352 max 13352 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: 492008 ave 492008 max 492008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492008 Ave neighs/atom = 191.592 Neighbor list builds = 8 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 : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.931 | 6.931 | 6.931 Mbytes Step Temp E_pair E_mol TotEng Press Volume 527 0 -10038.888 0 -10038.888 198178.26 23536.791 883 0 -10215.102 0 -10215.102 -14294.426 27570.552 Loop time of 4.32228 on 1 procs for 356 steps with 2568 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10038.8884271 -10215.0924844 -10215.1017158 Force two-norm initial, final = 4210.59 14.3046 Force max component initial, final = 3740.33 9.89191 Final line search alpha, max atom move = 5.89115e-05 0.000582747 Iterations, force evaluations = 356 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1642 | 4.1642 | 4.1642 | 0.0 | 96.34 Neigh | 0.024844 | 0.024844 | 0.024844 | 0.0 | 0.57 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1053 | | | 2.44 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12319 ave 12319 max 12319 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: 431332 ave 431332 max 431332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431332 Ave neighs/atom = 167.964 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.676 | 6.676 | 6.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10215.102 0 -10215.102 -14294.426 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11904 ave 11904 max 11904 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: 430624 ave 430624 max 430624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430624 Ave neighs/atom = 167.688 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) = 6.676 | 6.676 | 6.676 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 -10215.102 -10215.102 42.141534 119.22738 5.4873053 -14294.426 -14294.426 574.70963 -43354.917 -103.06969 2.2721009 4954.3687 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11904 ave 11904 max 11904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215312 ave 215312 max 215312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430624 ave 430624 max 430624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430624 Ave neighs/atom = 167.688 Neighbor list builds = 0 Dangerous builds = 0 2568 -10215.1017157971 eV 2.27210088088314 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17