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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -29.171245 0.0000000) to (25.260562 29.171245 4.9540038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5339471 4.4874438 4.9540038 Created 314 atoms create_atoms CPU = 0.000 seconds 314 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5339471 4.4874438 4.9540038 Created 316 atoms create_atoms CPU = 0.000 seconds 316 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 22 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 10 atoms, new total = 620 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.865 | 4.865 | 4.865 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2579.8644 0 -2579.8644 21614.578 32 0 -2633.5616 0 -2633.5616 -1475.389 Loop time of 1.2924 on 1 procs for 32 steps with 620 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2579.86443556807 -2633.55901326117 -2633.56159417177 Force two-norm initial, final = 68.629041 0.19779323 Force max component initial, final = 14.198652 0.034258739 Final line search alpha, max atom move = 1.0000000 0.034258739 Iterations, force evaluations = 32 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2904 | 1.2904 | 1.2904 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010131 | 0.0010131 | 0.0010131 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001038 | | | 0.08 Nlocal: 620.000 ave 620 max 620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2512.00 ave 2512 max 2512 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: 35600.0 ave 35600 max 35600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35600 Ave neighs/atom = 57.419355 Neighbor list builds = 0 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.866 | 4.866 | 4.866 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -2633.5616 0 -2633.5616 -1475.389 7301.033 35 0 -2633.5816 0 -2633.5816 -142.66729 7295.5968 Loop time of 0.121639 on 1 procs for 3 steps with 620 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 = -2633.56159417177 -2633.58156860845 -2633.58157409282 Force two-norm initial, final = 21.655754 0.28723492 Force max component initial, final = 20.513865 0.14148402 Final line search alpha, max atom move = 0.0043835158 0.00062019746 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12121 | 0.12121 | 0.12121 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.24e-05 | 9.24e-05 | 9.24e-05 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003407 | | | 0.28 Nlocal: 620.000 ave 620 max 620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632.00 ave 2632 max 2632 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: 35654.0 ave 35654 max 35654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35654 Ave neighs/atom = 57.506452 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.003 | 5.003 | 5.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2633.5816 0 -2633.5816 -142.66729 Loop time of 2.1e-06 on 1 procs for 0 steps with 620 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: 620.000 ave 620 max 620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2619.00 ave 2619 max 2619 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: 35656.0 ave 35656 max 35656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35656 Ave neighs/atom = 57.509677 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) = 5.003 | 5.003 | 5.003 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 -2633.5816 -2633.5816 25.219128 58.34249 4.9584484 -142.66729 -142.66729 -23.798122 -373.10476 -31.098998 2.2583802 616.36451 Loop time of 2.3e-06 on 1 procs for 0 steps with 620 atoms 173.9% 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: 620.000 ave 620 max 620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2619.00 ave 2619 max 2619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17828.0 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35656.0 ave 35656 max 35656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35656 Ave neighs/atom = 57.509677 Neighbor list builds = 0 Dangerous builds = 0 620 -2633.58157409282 eV 2.25838022379293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01