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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -50.4431 0) to (12.6098 50.4431 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04391 5.04391 3.98756 Created 162 atoms create_atoms CPU = 0.00023818 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04391 5.04391 3.98756 Created 162 atoms create_atoms CPU = 7.20024e-05 secs 162 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 = 4 26 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 = 318 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 = 4 26 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.8796 0 -1060.8796 9683.4472 306 0 -1073.0583 0 -1073.0583 -574.95414 Loop time of 0.562406 on 1 procs for 306 steps with 318 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1060.87963724 -1073.05833509 -1073.05833509 Force two-norm initial, final = 23.9179 5.21941e-07 Force max component initial, final = 6.00065 5.79872e-08 Final line search alpha, max atom move = 1 5.79872e-08 Iterations, force evaluations = 306 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54449 | 0.54449 | 0.54449 | 0.0 | 96.82 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.20 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005011 | | | 0.89 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3912 ave 3912 max 3912 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: 43952 ave 43952 max 43952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43952 Ave neighs/atom = 138.214 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 : 306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306 0 -1073.0583 0 -1073.0583 -574.95414 5072.7742 1306 0 -1073.0656 0 -1073.0656 725.05116 5065.5665 Loop time of 1.68449 on 1 procs for 1000 steps with 318 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1073.05833509 -1073.06555202 -1073.06555203 Force two-norm initial, final = 6.90301 0.00299145 Force max component initial, final = 6.35582 0.00183213 Final line search alpha, max atom move = 0.148485 0.000272043 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5535 | 1.5535 | 1.5535 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034271 | 0.034271 | 0.034271 | 0.0 | 2.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09672 | | | 5.74 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3862 ave 3862 max 3862 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: 44088 ave 44088 max 44088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44088 Ave neighs/atom = 138.642 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 ghost atom cutoff = 8 binsize = 4, bins = 4 26 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1073.0656 0 -1073.0656 725.05116 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867 ave 3867 max 3867 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: 44104 ave 44104 max 44104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44104 Ave neighs/atom = 138.692 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) = 4.605 | 4.605 | 4.605 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 -1073.0656 -1073.0656 12.573919 100.88611 3.9932452 725.05116 725.05116 0.57783185 2174.7656 -0.18992946 2.5397055 201.73094 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867 ave 3867 max 3867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22052 ave 22052 max 22052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44104 ave 44104 max 44104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44104 Ave neighs/atom = 138.692 Neighbor list builds = 0 Dangerous builds = 0 318 -497.485552025634 eV 2.53970547209606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02