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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -70.151862 0.0000000) to (28.637724 70.151862 9.9203987) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8730539 6.0794771 6.6135992 Created 1204 atoms create_atoms CPU = 0.001 seconds 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8730539 6.0794771 6.6135992 Created 1204 atoms create_atoms CPU = 0.021 seconds 1204 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 = 10 47 4 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 40 atoms, new total = 2368 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 = 10 47 4 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) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7895.6363 0 -7895.6363 512.60492 79 0 -7920.8329 0 -7920.8329 -6619.0169 Loop time of 3.97247 on 1 procs for 79 steps with 2368 atoms 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7895.63627802457 -7920.82579077448 -7920.83286634109 Force two-norm initial, final = 15.133684 0.24343725 Force max component initial, final = 2.7054607 0.025443298 Final line search alpha, max atom move = 1.0000000 0.025443298 Iterations, force evaluations = 79 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.953 | 3.953 | 3.953 | 0.0 | 99.51 Neigh | 0.0056333 | 0.0056333 | 0.0056333 | 0.0 | 0.14 Comm | 0.0057932 | 0.0057932 | 0.0057932 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008019 | | | 0.20 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785.00 ave 5785 max 5785 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: 127098.0 ave 127098 max 127098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127098 Ave neighs/atom = 53.673142 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -7920.8329 0 -7920.8329 -6619.0169 39859.958 85 0 -7921.3436 0 -7921.3436 -2175.935 39581.443 Loop time of 0.158631 on 1 procs for 6 steps with 2368 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7920.83286634111 -7921.33941312543 -7921.34358191747 Force two-norm initial, final = 185.17777 3.0880374 Force max component initial, final = 155.82897 2.5298282 Final line search alpha, max atom move = 0.00010153502 0.00025686616 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15695 | 0.15695 | 0.15695 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002743 | 0.0002743 | 0.0002743 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001405 | | | 0.89 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737.00 ave 5737 max 5737 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: 127390.0 ave 127390 max 127390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127390 Ave neighs/atom = 53.796453 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 = 10 47 4 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) = 5.230 | 5.230 | 5.230 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7921.3436 0 -7921.3436 -2175.935 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2368 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750.00 ave 5750 max 5750 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: 127406.0 ave 127406 max 127406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127406 Ave neighs/atom = 53.803209 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) = 5.230 | 5.230 | 5.230 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 -7921.3436 -7921.3436 28.591869 140.30372 9.8668807 -2175.935 -2175.935 -70.588668 -6355.3665 -101.84988 2.6004735 678.6369 Loop time of 2.50014e-06 on 1 procs for 0 steps with 2368 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750.00 ave 5750 max 5750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63703.0 ave 63703 max 63703 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127406.0 ave 127406 max 127406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127406 Ave neighs/atom = 53.803209 Neighbor list builds = 0 Dangerous builds = 0 2368 -7921.34358191747 eV 2.60047352664845 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04