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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -77.4806 0) to (44.7311 77.4806 7.0144) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59967 5.92717 7.0144 Created 1466 atoms create_atoms CPU = 0.000868082 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.59967 5.92717 7.0144 Created 1466 atoms create_atoms CPU = 0.000751019 secs 1466 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 36 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2902 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.988 | 6.988 | 6.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9591.385 0 -9591.385 501.8856 63 0 -9613.3433 0 -9613.3433 -4362.8815 Loop time of 1.131 on 1 procs for 63 steps with 2902 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 = -9591.38504521 -9613.33488928 -9613.34333755 Force two-norm initial, final = 23.8762 0.200571 Force max component initial, final = 5.87932 0.0486124 Final line search alpha, max atom move = 1 0.0486124 Iterations, force evaluations = 63 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 96.16 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 2.38 Comm | 0.0091922 | 0.0091922 | 0.0091922 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007328 | | | 0.65 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12024 ave 12024 max 12024 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: 502500 ave 502500 max 502500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502500 Ave neighs/atom = 173.156 Neighbor list builds = 2 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.989 | 6.989 | 6.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -9613.3433 0 -9613.3433 -4362.8815 48620.876 66 0 -9613.5563 0 -9613.5563 -1252.7065 48421.294 Loop time of 0.0570469 on 1 procs for 3 steps with 2902 atoms 105.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9613.34333755 -9613.55081589 -9613.55630064 Force two-norm initial, final = 144.794 8.24702 Force max component initial, final = 112.34 8.09715 Final line search alpha, max atom move = 4.9311e-05 0.000399279 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055442 | 0.055442 | 0.055442 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00124 | | | 2.17 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12016 ave 12016 max 12016 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: 501992 ave 501992 max 501992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501992 Ave neighs/atom = 172.981 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.127 | 7.127 | 7.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9613.5563 0 -9613.5563 -1252.7065 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12056 ave 12056 max 12056 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: 502724 ave 502724 max 502724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502724 Ave neighs/atom = 173.234 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) = 7.127 | 7.127 | 7.127 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 -9613.5563 -9613.5563 44.619043 154.96118 7.0031468 -1252.7065 -1252.7065 -51.162051 -3974.4484 267.49102 2.6188291 1410.2398 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12056 ave 12056 max 12056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251362 ave 251362 max 251362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 502724 ave 502724 max 502724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502724 Ave neighs/atom = 173.234 Neighbor list builds = 0 Dangerous builds = 0 2902 -9613.55630063977 eV 2.61882907826339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01