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 -36.631234 0.0000000) to (18.314187 36.631234 2.8601955) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0201873 4.0201873 2.8601955 Created 165 atoms create_atoms CPU = 0.000 seconds 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0201873 4.0201873 2.8601955 Created 165 atoms create_atoms CPU = 0.000 seconds 165 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 = 7 28 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 0 atoms, new total = 330 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 = 7 28 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) = 4.794 | 4.794 | 4.794 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1349.7664 0 -1349.7664 51774.819 89 0 -1405.4516 0 -1405.4516 14769.486 Loop time of 2.23458 on 1 procs for 89 steps with 330 atoms 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1349.7664128094 -1405.45029849675 -1405.45156428513 Force two-norm initial, final = 92.186845 0.14665834 Force max component initial, final = 28.513403 0.032065754 Final line search alpha, max atom move = 1.0000000 0.032065754 Iterations, force evaluations = 89 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2295 | 2.2295 | 2.2295 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031806 | 0.0031806 | 0.0031806 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001948 | | | 0.09 Nlocal: 330.000 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2372.00 ave 2372 max 2372 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: 19160.0 ave 19160 max 19160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19160 Ave neighs/atom = 58.060606 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.795 | 4.795 | 4.795 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -1405.4516 0 -1405.4516 14769.486 3837.6458 92 0 -1405.4813 0 -1405.4813 8555.1519 3851.2093 Loop time of 0.0890437 on 1 procs for 3 steps with 330 atoms 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1405.45156428513 -1405.48054148395 -1405.48134557337 Force two-norm initial, final = 23.940885 0.15684886 Force max component initial, final = 16.987284 0.031534527 Final line search alpha, max atom move = 0.00056848619 1.7926943e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088614 | 0.088614 | 0.088614 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.6e-05 | 9.6e-05 | 9.6e-05 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003336 | | | 0.37 Nlocal: 330.000 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2561.00 ave 2561 max 2561 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: 19064.0 ave 19064 max 19064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19064 Ave neighs/atom = 57.769697 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 = 7 28 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) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1405.4813 0 -1405.4813 8555.1519 Loop time of 2.4e-06 on 1 procs for 0 steps with 330 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 330.000 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2553.00 ave 2553 max 2553 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: 19062.0 ave 19062 max 19062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19062 Ave neighs/atom = 57.763636 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) = 4.933 | 4.933 | 4.933 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 -1405.4813 -1405.4813 18.335098 73.262468 2.8670307 8555.1519 8555.1519 4.1900455 25665.69 -4.4243887 2.2599649 103.39352 Loop time of 2.1e-06 on 1 procs for 0 steps with 330 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 330.000 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2553.00 ave 2553 max 2553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9531.00 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19062.0 ave 19062 max 19062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19062 Ave neighs/atom = 57.763636 Neighbor list builds = 0 Dangerous builds = 0 330 -1405.48134557337 eV 2.25996485204157 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02