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 = 4.032 4.032 4.032 Created orthogonal box = (0 -63.5 0) to (38.8832 63.5 9.87634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27148 6.14477 6.58423 Created 1490 atoms create_atoms CPU = 0.000692129 secs 1490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27148 6.14477 6.58423 Created 1490 atoms create_atoms CPU = 0.000568151 secs 1490 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 29 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2960 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.959 | 6.959 | 6.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9884.4413 0 -9884.4413 2466.7853 27 0 -9927.414 0 -9927.414 -1545.1452 Loop time of 0.414685 on 1 procs for 27 steps with 2960 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9884.44125238 -9927.40607973 -9927.41404989 Force two-norm initial, final = 40.2865 0.221511 Force max component initial, final = 7.30063 0.0261849 Final line search alpha, max atom move = 1 0.0261849 Iterations, force evaluations = 27 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39343 | 0.39343 | 0.39343 | 0.0 | 94.87 Neigh | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.80 Comm | 0.0026724 | 0.0026724 | 0.0026724 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002843 | | | 0.69 Nlocal: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10533 ave 10533 max 10533 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: 519510 ave 519510 max 519510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519510 Ave neighs/atom = 175.51 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.959 | 6.959 | 6.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -9927.414 0 -9927.414 -1545.1452 48771.047 29 0 -9927.4492 0 -9927.4492 -537.4664 48710.11 Loop time of 0.039129 on 1 procs for 2 steps with 2960 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9927.41404989 -9927.44572892 -9927.44919269 Force two-norm initial, final = 56.5673 2.48526 Force max component initial, final = 52.7107 2.03094 Final line search alpha, max atom move = 9.28883e-05 0.00018865 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038173 | 0.038173 | 0.038173 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007262 | | | 1.86 Nlocal: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10527 ave 10527 max 10527 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: 519672 ave 519672 max 519672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519672 Ave neighs/atom = 175.565 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.097 | 7.097 | 7.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9927.4492 0 -9927.4492 -537.4664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2960 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: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10527 ave 10527 max 10527 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: 519748 ave 519748 max 519748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519748 Ave neighs/atom = 175.591 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) = 7.097 | 7.097 | 7.097 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 -9927.4492 -9927.4492 38.885293 127.00006 9.8634718 -537.4664 -537.4664 -46.534082 -1499.1505 -66.714629 2.5604146 1424.5307 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2960 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: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10527 ave 10527 max 10527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259874 ave 259874 max 259874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519748 ave 519748 max 519748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519748 Ave neighs/atom = 175.591 Neighbor list builds = 0 Dangerous builds = 0 2960 -9927.44919268819 eV 2.56041456564264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00