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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -45.595344 0.0000000) to (11.397935 45.595344 3.6043435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5591740 4.5591740 3.6043435 Created 162 atoms create_atoms CPU = 0.000 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5591740 4.5591740 3.6043435 Created 162 atoms create_atoms CPU = 0.000 seconds 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 31 2 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) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1325.9509 0 -1325.9509 -88.641213 50 0 -1336.1739 0 -1336.1739 -13458.322 Loop time of 0.505556 on 1 procs for 50 steps with 316 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1325.95089219885 -1336.17271187405 -1336.17392110581 Force two-norm initial, final = 16.396479 0.099855303 Force max component initial, final = 6.1079605 0.020783750 Final line search alpha, max atom move = 1.0000000 0.020783750 Iterations, force evaluations = 50 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.502 | 0.502 | 0.502 | 0.0 | 99.30 Neigh | 0.0009229 | 0.0009229 | 0.0009229 | 0.0 | 0.18 Comm | 0.0016583 | 0.0016583 | 0.0016583 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009777 | | | 0.19 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982.00 ave 2982 max 2982 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: 24452.0 ave 24452 max 24452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24452 Ave neighs/atom = 77.379747 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1336.1739 0 -1336.1739 -13458.322 3746.3025 55 0 -1336.2802 0 -1336.2802 -2095.246 3719.315 Loop time of 0.052573 on 1 procs for 5 steps with 316 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 = -1336.17392110581 -1336.27988297146 -1336.28020260759 Force two-norm initial, final = 40.850936 0.15259566 Force max component initial, final = 30.639404 0.050109197 Final line search alpha, max atom move = 0.0020555963 0.00010300428 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051953 | 0.051953 | 0.051953 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001418 | 0.0001418 | 0.0001418 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004784 | | | 0.91 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982.00 ave 2982 max 2982 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: 24480.0 ave 24480 max 24480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24480 Ave neighs/atom = 77.468354 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 31 2 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1336.2802 0 -1336.2802 -2095.246 Loop time of 2.1e-06 on 1 procs for 0 steps with 316 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982.00 ave 2982 max 2982 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: 24488.0 ave 24488 max 24488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24488 Ave neighs/atom = 77.493671 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) = 4.574 | 4.574 | 4.574 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 -1336.2802 -1336.2802 11.345956 91.190688 3.5947722 -2095.246 -2095.246 8.9847125 -6283.8789 -10.843792 2.2835825 161.74922 Loop time of 2.4e-06 on 1 procs for 0 steps with 316 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: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982.00 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12244.0 ave 12244 max 12244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24488.0 ave 24488 max 24488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24488 Ave neighs/atom = 77.493671 Neighbor list builds = 0 Dangerous builds = 0 316 -1336.28020260759 eV 2.28358245539486 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00