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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -53.771 0) to (19.0096 53.771 5.17377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92842 5.97415 5.17377 Created 434 atoms create_atoms CPU = 0.000375032 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92842 5.97415 5.17377 Created 434 atoms create_atoms CPU = 0.000254869 secs 434 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 30 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 852 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3292.7776 0 -3292.7776 -3712.5044 798 0 -3358.8728 0 -3358.8728 -78850.763 Loop time of 4.215 on 1 procs for 798 steps with 852 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 = -3292.77764562 -3358.87028485 -3358.87278006 Force two-norm initial, final = 8.47408 0.142645 Force max component initial, final = 3.02245 0.0246797 Final line search alpha, max atom move = 1 0.0246797 Iterations, force evaluations = 798 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.081 | 4.081 | 4.081 | 0.0 | 96.82 Neigh | 0.046992 | 0.046992 | 0.046992 | 0.0 | 1.11 Comm | 0.055101 | 0.055101 | 0.055101 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03191 | | | 0.76 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 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: 113684 ave 113684 max 113684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113684 Ave neighs/atom = 133.432 Neighbor list builds = 15 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 : 798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 798 0 -3358.8728 0 -3358.8728 -78850.763 10576.905 844 0 -3379.5334 0 -3379.5334 -5384.6126 10020.646 Loop time of 0.135911 on 1 procs for 46 steps with 852 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3358.87278006 -3379.53283443 -3379.53338426 Force two-norm initial, final = 843.524 4.438 Force max component initial, final = 749.223 3.59489 Final line search alpha, max atom move = 0.000701259 0.00252095 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12892 | 0.12892 | 0.12892 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005431 | | | 4.00 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 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: 113640 ave 113640 max 113640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113640 Ave neighs/atom = 133.38 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3379.5334 0 -3379.5334 -5384.6126 Loop time of 9.53674e-07 on 1 procs for 0 steps with 852 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: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945 ave 5945 max 5945 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: 120656 ave 120656 max 120656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120656 Ave neighs/atom = 141.615 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) = 5.13 | 5.13 | 5.13 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 -3379.5334 -3379.5334 18.85008 107.54202 4.9431564 -5384.6126 -5384.6126 187.43749 -16890.434 549.1581 2.3215964 2618.2939 Loop time of 2.14577e-06 on 1 procs for 0 steps with 852 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 | | 2.146e-06 | | |100.00 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60328 ave 60328 max 60328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120656 ave 120656 max 120656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120656 Ave neighs/atom = 141.615 Neighbor list builds = 0 Dangerous builds = 0 852 -3379.53338426182 eV 2.32159640605524 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04