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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -50.585137 0.0000000) to (29.203689 50.585137 4.9600000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4928753 4.5394348 4.9600000 Created 626 atoms create_atoms CPU = 0.001 seconds 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4928753 4.5394348 4.9600000 Created 627 atoms create_atoms CPU = 0.001 seconds 627 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 37 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1248 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5213.7549 0 -5213.7549 32639.003 30 0 -5332.8132 0 -5332.8132 4976.7529 Loop time of 0.858594 on 1 procs for 30 steps with 1248 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5213.75488683065 -5332.80981372928 -5332.8132322162 Force two-norm initial, final = 142.02300 0.85987470 Force max component initial, final = 23.823043 0.20250661 Final line search alpha, max atom move = 0.23673663 0.047940733 Iterations, force evaluations = 30 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85219 | 0.85219 | 0.85219 | 0.0 | 99.25 Neigh | 0.0025567 | 0.0025567 | 0.0025567 | 0.0 | 0.30 Comm | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001698 | | | 0.20 Nlocal: 1248.00 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5095.00 ave 5095 max 5095 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: 72778.0 ave 72778 max 72778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72778 Ave neighs/atom = 58.315705 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -5332.8132 0 -5332.8132 4976.7529 14654.545 32 0 -5332.8542 0 -5332.8542 1463.3637 14683.752 Loop time of 0.065543 on 1 procs for 2 steps with 1248 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5332.8132322162 -5332.85144908247 -5332.85417765098 Force two-norm initial, final = 55.020960 3.4559156 Force max component initial, final = 48.559469 3.3235253 Final line search alpha, max atom move = 7.5750219e-05 0.00025175777 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064967 | 0.064967 | 0.064967 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001298 | 0.0001298 | 0.0001298 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004463 | | | 0.68 Nlocal: 1248.00 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5100.00 ave 5100 max 5100 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: 72694.0 ave 72694 max 72694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72694 Ave neighs/atom = 58.248397 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.775 | 4.775 | 4.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5332.8542 0 -5332.8542 1463.3637 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1248 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: 1248.00 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5100.00 ave 5100 max 5100 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: 72680.0 ave 72680 max 72680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72680 Ave neighs/atom = 58.237179 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) = 4.775 | 4.775 | 4.775 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 -5332.8542 -5332.8542 29.22082 101.17027 4.9669718 1463.3637 1463.3637 -362.84989 4714.4182 38.522726 2.3129527 725.75715 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1248 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: 1248.00 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5100.00 ave 5100 max 5100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36340.0 ave 36340 max 36340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72680.0 ave 72680 max 72680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72680 Ave neighs/atom = 58.237179 Neighbor list builds = 0 Dangerous builds = 0 1248 -5332.85417765098 eV 2.31295265569785 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01