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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -58.677018 0.0000000) to (11.976659 58.677018 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4439359 5.3339461 5.8968993 Created 530 atoms create_atoms CPU = 0.000 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4439359 5.3339461 5.8968993 Created 530 atoms create_atoms CPU = 0.000 seconds 530 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 ghost atom cutoff = 6 binsize = 3, bins = 4 40 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1047 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 ghost atom cutoff = 6 binsize = 3, bins = 4 40 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4404.2416 0 -4404.2416 2302.7345 68 0 -4429.0287 0 -4429.0287 -9016.8008 Loop time of 2.39132 on 1 procs for 68 steps with 1047 atoms 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4404.24160553251 -4429.02437580301 -4429.02870254851 Force two-norm initial, final = 34.940082 0.22584378 Force max component initial, final = 8.8150872 0.049834127 Final line search alpha, max atom move = 1.0000000 0.049834127 Iterations, force evaluations = 68 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.377 | 2.377 | 2.377 | 0.0 | 99.40 Neigh | 0.0075527 | 0.0075527 | 0.0075527 | 0.0 | 0.32 Comm | 0.0035804 | 0.0035804 | 0.0035804 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003179 | | | 0.13 Nlocal: 1047.00 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503.00 ave 4503 max 4503 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: 80856.0 ave 80856 max 80856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80856 Ave neighs/atom = 77.226361 Neighbor list builds = 2 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4429.0287 0 -4429.0287 -9016.8008 12432.22 72 0 -4429.1883 0 -4429.1883 -1103.9598 12374.119 Loop time of 0.135752 on 1 procs for 4 steps with 1047 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4429.02870254849 -4429.18789501515 -4429.18830062276 Force two-norm initial, final = 95.968892 0.25621486 Force max component initial, final = 68.479260 0.066635124 Final line search alpha, max atom move = 0.00050754506 3.3820328e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13483 | 0.13483 | 0.13483 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001873 | 0.0001873 | 0.0001873 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007336 | | | 0.54 Nlocal: 1047.00 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513.00 ave 4513 max 4513 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: 80908.0 ave 80908 max 80908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80908 Ave neighs/atom = 77.276027 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 ghost atom cutoff = 6 binsize = 3, bins = 4 40 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.733 | 4.733 | 4.733 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4429.1883 0 -4429.1883 -1103.9598 Loop time of 2.29999e-06 on 1 procs for 0 steps with 1047 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: 1047.00 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4519.00 ave 4519 max 4519 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: 80932.0 ave 80932 max 80932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80932 Ave neighs/atom = 77.298949 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) = 4.733 | 4.733 | 4.733 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 -4429.1883 -4429.1883 11.944626 117.35404 8.8276216 -1103.9598 -1103.9598 -1.1783261 -3305.6488 -5.0524049 2.2797314 491.96494 Loop time of 2.49999e-06 on 1 procs for 0 steps with 1047 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1047.00 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4519.00 ave 4519 max 4519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40466.0 ave 40466 max 40466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80932.0 ave 80932 max 80932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80932 Ave neighs/atom = 77.298949 Neighbor list builds = 0 Dangerous builds = 0 1047 -4429.18830062276 eV 2.27973139397559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02