LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -61.2881 0) to (61.284 61.2881 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54947 4.54947 4.04976 Created 918 atoms create_atoms CPU = 0.000266075 secs 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54947 4.54947 4.04976 Created 918 atoms create_atoms CPU = 0.000127077 secs 918 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 = 15 29 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1810 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 = 15 29 1 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) = 5.981 | 5.981 | 5.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5980.9077 0 -5980.9077 -812.3775 88 0 -5992.3386 0 -5992.3386 -5743.2348 Loop time of 1.39318 on 1 procs for 88 steps with 1810 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5980.90770767 -5992.33857123 -5992.33857123 Force two-norm initial, final = 13.533 0.0278979 Force max component initial, final = 3.41641 0.00586266 Final line search alpha, max atom move = 1.52588e-05 8.9457e-08 Iterations, force evaluations = 88 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 98.23 Neigh | 0.005286 | 0.005286 | 0.005286 | 0.0 | 0.38 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006926 | | | 0.50 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11440 ave 11440 max 11440 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: 310844 ave 310844 max 310844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310844 Ave neighs/atom = 171.737 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.981 | 5.981 | 5.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -5992.3386 0 -5992.3386 -5743.2348 30421.679 110 0 -5992.6812 0 -5992.6812 -797.68271 30221.042 Loop time of 0.478657 on 1 procs for 22 steps with 1810 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5992.33857123 -5992.68123612 -5992.68123612 Force two-norm initial, final = 141.357 1.01963 Force max component initial, final = 104.65 0.908117 Final line search alpha, max atom move = 9.57912e-09 8.69896e-09 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46133 | 0.46133 | 0.46133 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040777 | 0.0040777 | 0.0040777 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01324 | | | 2.77 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11469 ave 11469 max 11469 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: 311248 ave 311248 max 311248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311248 Ave neighs/atom = 171.96 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 15 29 1 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) = 6.119 | 6.119 | 6.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5992.6812 0 -5992.6812 -797.68271 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11498 ave 11498 max 11498 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: 312100 ave 312100 max 312100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312100 Ave neighs/atom = 172.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.119 | 6.119 | 6.119 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 -5992.6812 -5992.6812 60.996622 122.57619 4.0420115 -797.68271 -797.68271 -24.094541 -2320.9017 -48.051897 2.5536861 634.89007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11498 ave 11498 max 11498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156050 ave 156050 max 156050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312100 ave 312100 max 312100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312100 Ave neighs/atom = 172.431 Neighbor list builds = 0 Dangerous builds = 0 1810 -5992.68123611898 eV 2.55368610224511 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01