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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -64.877920 0.0000000) to (45.873069 64.877920 5.0970076) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2296760 6.0068811 5.0970076 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2296760 6.0068811 5.0970076 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 40 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2576 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.732 | 5.732 | 5.732 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10637.001 0 -10637.001 12424.904 904 0 -10891.537 0 -10891.537 -13099.562 Loop time of 72.7031 on 1 procs for 904 steps with 2576 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 = -10637.0011746099 -10891.526020568 -10891.5366139357 Force two-norm initial, final = 129.38525 0.35707070 Force max component initial, final = 31.314450 0.073371257 Final line search alpha, max atom move = 0.64568973 0.047375067 Iterations, force evaluations = 904 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.395 | 72.395 | 72.395 | 0.0 | 99.58 Neigh | 0.087093 | 0.087093 | 0.087093 | 0.0 | 0.12 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09645 | | | 0.13 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10429.0 ave 10429 max 10429 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: 254966.0 ave 254966 max 254966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254966 Ave neighs/atom = 98.977484 Neighbor list builds = 11 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 : 904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.732 | 5.732 | 5.732 Mbytes Step Temp E_pair E_mol TotEng Press Volume 904 0 -10891.537 0 -10891.537 -13099.562 30338.911 928 0 -10905.854 0 -10905.854 6737.5922 29930.582 Loop time of 1.06068 on 1 procs for 24 steps with 2576 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 = -10891.5366139357 -10905.8532961268 -10905.8537164257 Force two-norm initial, final = 1142.7356 2.4680417 Force max component initial, final = 1125.4102 1.3214894 Final line search alpha, max atom move = 0.00018454618 0.00024387582 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015789 | 0.0015789 | 0.0015789 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006583 | | | 0.62 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10459.0 ave 10459 max 10459 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: 255736.0 ave 255736 max 255736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255736 Ave neighs/atom = 99.276398 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.867 | 5.867 | 5.867 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10905.854 0 -10905.854 6737.5922 Loop time of 1.90001e-06 on 1 procs for 0 steps with 2576 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643.0 ave 10643 max 10643 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: 260558.0 ave 260558 max 260558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260558 Ave neighs/atom = 101.14829 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) = 5.867 | 5.867 | 5.867 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 -10905.854 -10905.854 46.323175 129.75584 4.979548 6737.5922 6737.5922 -58.453486 20340.339 -69.108826 2.3245138 9285.7347 Loop time of 3.00002e-06 on 1 procs for 0 steps with 2576 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 | | 3e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643.0 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130279.0 ave 130279 max 130279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260558.0 ave 260558 max 260558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260558 Ave neighs/atom = 101.14829 Neighbor list builds = 0 Dangerous builds = 0 2576 -10905.8537164257 eV 2.32451375152221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:14