LAMMPS (24 Dec 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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -63.788329 0.0000000) to (36.826124 63.788329 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6655575 5.7242695 6.2546061 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6655575 5.7242695 6.2546061 Created 1249 atoms create_atoms CPU = 0.001 seconds 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 38 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2466 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10390.449 0 -10390.449 -3061.7527 662 0 -10462.283 0 -10462.283 -11018.935 Loop time of 106.939 on 1 procs for 662 steps with 2466 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 = -10390.4485035604 -10462.273465211 -10462.2825483464 Force two-norm initial, final = 30.376152 0.39551347 Force max component initial, final = 8.9485804 0.14262233 Final line search alpha, max atom move = 0.86374577 0.12318944 Iterations, force evaluations = 662 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.65 | 106.65 | 106.65 | 0.0 | 99.73 Neigh | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.13 Comm | 0.084038 | 0.084038 | 0.084038 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06755 | | | 0.06 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272732.0 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 110.59692 Neighbor list builds = 17 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.108 | 6.108 | 6.108 Mbytes Step Temp E_pair E_mol TotEng Press Volume 662 0 -10462.283 0 -10462.283 -11018.935 29385.102 685 0 -10472.698 0 -10472.698 2394.6793 29134.647 Loop time of 2.62727 on 1 procs for 23 steps with 2466 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 = -10462.2825483464 -10472.6925476402 -10472.6980596546 Force two-norm initial, final = 800.98956 27.856281 Force max component initial, final = 755.57044 20.339187 Final line search alpha, max atom move = 0.0064950700 0.13210444 Iterations, force evaluations = 23 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6194 | 2.6194 | 2.6194 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006421 | | | 0.24 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396.00 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273016.0 ave 273016 max 273016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273016 Ave neighs/atom = 110.71208 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.863 | 5.863 | 5.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10472.698 0 -10472.698 2394.6793 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2466 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377.00 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274782.0 ave 274782 max 274782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274782 Ave neighs/atom = 111.42822 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) = 5.863 | 5.863 | 5.863 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 -10472.698 -10472.698 36.012239 127.57666 6.3414478 2394.6793 2394.6793 1093.7758 5037.2908 1052.9712 2.1714569 3900.0532 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2466 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377.00 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137391.0 ave 137391 max 137391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274782.0 ave 274782 max 274782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274782 Ave neighs/atom = 111.42822 Neighbor list builds = 0 Dangerous builds = 0 2466 -10472.6980596546 eV 2.17145691578616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:50