LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -53.9714 0) to (26.9841 53.9714 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0661 4.0661 3.15825 Created 293 atoms create_atoms CPU = 0.000545025 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0661 4.0661 3.15825 Created 293 atoms create_atoms CPU = 0.000316858 secs 293 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 578 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3572.8747 0 -3572.8747 24086.913 113 0 -3665.6049 0 -3665.6049 -14049.814 Loop time of 0.75962 on 1 procs for 113 steps with 578 atoms 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.87473588 -3665.60162621 -3665.60491882 Force two-norm initial, final = 182.411 0.307861 Force max component initial, final = 69.6961 0.0486605 Final line search alpha, max atom move = 0.953279 0.0463871 Iterations, force evaluations = 113 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72218 | 0.72218 | 0.72218 | 0.0 | 95.07 Neigh | 0.0065389 | 0.0065389 | 0.0065389 | 0.0 | 0.86 Comm | 0.012467 | 0.012467 | 0.012467 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01843 | | | 2.43 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974 ave 5974 max 5974 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: 95560 ave 95560 max 95560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95560 Ave neighs/atom = 165.329 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -3665.6049 0 -3665.6049 -14049.814 9199.1687 139 0 -3668.3842 0 -3668.3842 16100.38 9098.2459 Loop time of 0.183198 on 1 procs for 26 steps with 578 atoms 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3665.60491882 -3668.3816499 -3668.38415261 Force two-norm initial, final = 226.66 3.60718 Force max component initial, final = 223.869 2.55936 Final line search alpha, max atom move = 0.000319645 0.000818086 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.177 | 0.177 | 0.177 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004708 | | | 2.57 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 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: 95458 ave 95458 max 95458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95458 Ave neighs/atom = 165.152 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.679 | 4.679 | 4.679 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3668.3842 0 -3668.3842 16100.38 Loop time of 2.14577e-06 on 1 procs for 0 steps with 578 atoms 186.4% 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 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: 95196 ave 95196 max 95196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95196 Ave neighs/atom = 164.699 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) = 4.679 | 4.679 | 4.679 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 -3668.3842 -3668.3842 27.38963 107.94278 3.0773571 16100.38 16100.38 -457.46892 48877.946 -119.33861 2.5959725 478.46405 Loop time of 2.14577e-06 on 1 procs for 0 steps with 578 atoms 139.8% 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47598 ave 47598 max 47598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95196 ave 95196 max 95196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95196 Ave neighs/atom = 164.699 Neighbor list builds = 0 Dangerous builds = 0 578 -3668.38415260522 eV 2.59597252932677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01