LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -62.6803 0) to (36.1865 62.6803 6.14596) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56715 5.62484 6.14596 Created 1249 atoms create_atoms CPU = 0.00146198 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.56715 5.62484 6.14596 Created 1249 atoms create_atoms CPU = 0.00133109 secs 1249 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 = 10 32 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2484 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 10 32 2 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) = 6.922 | 6.922 | 6.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9929.8937 0 -9929.8937 15287.716 52 0 -10022.563 0 -10022.563 3000.4826 Loop time of 0.954795 on 1 procs for 52 steps with 2484 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9929.89373881 -10022.5531312 -10022.5627848 Force two-norm initial, final = 127.829 0.321112 Force max component initial, final = 16.5235 0.04674 Final line search alpha, max atom move = 1 0.04674 Iterations, force evaluations = 52 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92875 | 0.92875 | 0.92875 | 0.0 | 97.27 Neigh | 0.013161 | 0.013161 | 0.013161 | 0.0 | 1.38 Comm | 0.0080168 | 0.0080168 | 0.0080168 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004871 | | | 0.51 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12235 ave 12235 max 12235 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: 490756 ave 490756 max 490756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490756 Ave neighs/atom = 197.567 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.923 | 6.923 | 6.923 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -10022.563 0 -10022.563 3000.4826 27880.295 54 0 -10022.594 0 -10022.594 327.47861 27910.577 Loop time of 0.047209 on 1 procs for 2 steps with 2484 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10022.5627848 -10022.593171 -10022.5935504 Force two-norm initial, final = 77.5097 0.414588 Force max component initial, final = 62.7149 0.186776 Final line search alpha, max atom move = 0.000224506 4.19323e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04598 | 0.04598 | 0.04598 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008893 | | | 1.88 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12282 ave 12282 max 12282 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: 490402 ave 490402 max 490402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490402 Ave neighs/atom = 197.424 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 = 10 32 2 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) = 6.68 | 6.68 | 6.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10022.594 0 -10022.594 327.47861 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2484 atoms 251.7% 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12271 ave 12271 max 12271 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: 490272 ave 490272 max 490272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490272 Ave neighs/atom = 197.372 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) = 6.68 | 6.68 | 6.68 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 -10022.594 -10022.594 36.19963 125.36066 6.1504005 327.47861 327.47861 -10.000254 1003.1655 -10.729404 2.243778 982.95755 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2484 atoms 209.7% 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12271 ave 12271 max 12271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 245136 ave 245136 max 245136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490272 ave 490272 max 490272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490272 Ave neighs/atom = 197.372 Neighbor list builds = 0 Dangerous builds = 0 2484 -10022.5935503674 eV 2.24377796975737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01