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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -34.686737 0.0000000) to (17.341943 34.686737 2.8509979) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2809081 3.2809081 2.8509979 Created 149 atoms create_atoms CPU = 0.000 seconds 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2809081 3.2809081 2.8509979 Created 149 atoms create_atoms CPU = 0.000 seconds 149 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 = 6 22 1 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 6 atoms, new total = 292 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 = 6 22 1 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1217.8275 0 -1217.8275 27320.166 58 0 -1242.833 0 -1242.833 -14081.504 Loop time of 0.482516 on 1 procs for 58 steps with 292 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1217.82753671052 -1242.83203237399 -1242.83295930103 Force two-norm initial, final = 80.200019 0.096931761 Force max component initial, final = 31.892905 0.019906120 Final line search alpha, max atom move = 1.0000000 0.019906120 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47855 | 0.47855 | 0.47855 | 0.0 | 99.18 Neigh | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.19 Comm | 0.0020627 | 0.0020627 | 0.0020627 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009795 | | | 0.20 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3040.00 ave 3040 max 3040 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: 31512.0 ave 31512 max 31512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31512 Ave neighs/atom = 107.91781 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1242.833 0 -1242.833 -14081.504 3429.9524 65 0 -1242.9595 0 -1242.9595 -1021.977 3402.7429 Loop time of 0.0414494 on 1 procs for 7 steps with 292 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1242.83295930103 -1242.95952851598 -1242.9595401865 Force two-norm initial, final = 43.071100 0.30223471 Force max component initial, final = 32.761245 0.20467791 Final line search alpha, max atom move = 0.0060513387 0.0012385753 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040721 | 0.040721 | 0.040721 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002022 | 0.0002022 | 0.0002022 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005264 | | | 1.27 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 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: 31794.0 ave 31794 max 31794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31794 Ave neighs/atom = 108.88356 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 = 6 22 1 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) = 4.568 | 4.568 | 4.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1242.9595 0 -1242.9595 -1021.977 Loop time of 2.00002e-06 on 1 procs for 0 steps with 292 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 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: 31874.0 ave 31874 max 31874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31874 Ave neighs/atom = 109.15753 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) = 4.568 | 4.568 | 4.568 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 -1242.9595 -1242.9595 17.303792 69.373474 2.834617 -1021.977 -1021.977 -79.006871 -2891.1057 -95.818571 2.3434934 142.08504 Loop time of 1.80001e-06 on 1 procs for 0 steps with 292 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 | | 1.8e-06 | | |100.00 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15937.0 ave 15937 max 15937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31874.0 ave 31874 max 31874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31874 Ave neighs/atom = 109.15753 Neighbor list builds = 0 Dangerous builds = 0 292 -1242.9595401865 eV 2.34349335254863 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00