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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -41.576 0) to (20.7866 41.576 2.85526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5298 3.5298 2.85526 Created 213 atoms create_atoms CPU = 0.000194073 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5298 3.5298 2.85526 Created 213 atoms create_atoms CPU = 6.69956e-05 secs 213 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 420 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1644.7719 0 -1644.7719 55177.917 69 0 -1727.4705 0 -1727.4705 -6930.8027 Loop time of 0.198398 on 1 procs for 69 steps with 420 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1644.77189231 -1727.4689932 -1727.47053206 Force two-norm initial, final = 207.723 0.119183 Force max component initial, final = 71.3162 0.0105752 Final line search alpha, max atom move = 1 0.0105752 Iterations, force evaluations = 69 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19135 | 0.19135 | 0.19135 | 0.0 | 96.45 Neigh | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.71 Comm | 0.0039585 | 0.0039585 | 0.0039585 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001688 | | | 0.85 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487 ave 5487 max 5487 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: 70808 ave 70808 max 70808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70808 Ave neighs/atom = 168.59 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1727.4705 0 -1727.4705 -6930.8027 4935.1674 72 0 -1727.5108 0 -1727.5108 -617.07873 4917.0711 Loop time of 0.00788593 on 1 procs for 3 steps with 420 atoms 126.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1727.47053206 -1727.51042104 -1727.51081556 Force two-norm initial, final = 30.665 0.135719 Force max component initial, final = 22.7558 0.0179213 Final line search alpha, max atom move = 0.000877596 1.57277e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073361 | 0.0073361 | 0.0073361 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003908 | | | 4.96 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768 ave 5768 max 5768 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: 70746 ave 70746 max 70746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70746 Ave neighs/atom = 168.443 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.626 | 4.626 | 4.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1727.5108 0 -1727.5108 -617.07873 Loop time of 1.19209e-06 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768 ave 5768 max 5768 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: 70794 ave 70794 max 70794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70794 Ave neighs/atom = 168.557 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) = 4.626 | 4.626 | 4.626 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 -1727.5108 -1727.5108 20.758878 83.152087 2.8485867 -617.07873 -617.07873 -4.1660185 -1848.6161 1.5459459 2.3043123 237.71025 Loop time of 1.19209e-06 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768 ave 5768 max 5768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35397 ave 35397 max 35397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70794 ave 70794 max 70794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70794 Ave neighs/atom = 168.557 Neighbor list builds = 0 Dangerous builds = 0 420 -1727.51081555819 eV 2.30431225966634 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00