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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -49.783837 0.0000000) to (24.890159 49.783837 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9824254 3.9824254 3.5200000 Created 402 atoms create_atoms CPU = 0.000 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9824254 3.9824254 3.5200000 Created 402 atoms create_atoms CPU = 0.000 seconds 402 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 = 9 34 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 798 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 = 9 34 2 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3477.4121 0 -3477.4121 23423.981 25 0 -3532.3059 0 -3532.3059 7096.7315 Loop time of 0.577547 on 1 procs for 25 steps with 798 atoms 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3477.41205903035 -3532.30557177266 -3532.30592181055 Force two-norm initial, final = 45.660982 1.7011138 Force max component initial, final = 9.4374394 0.39789006 Final line search alpha, max atom move = 0.31428366 0.12505034 Iterations, force evaluations = 25 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57177 | 0.57177 | 0.57177 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004597 | 0.004597 | 0.004597 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001176 | | | 0.20 Nlocal: 798.000 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4558.00 ave 4558 max 4558 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: 62392.0 ave 62392 max 62392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62392 Ave neighs/atom = 78.185464 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -3532.3059 0 -3532.3059 7096.7315 8723.4584 28 0 -3532.3842 0 -3532.3842 44.322879 8757.5486 Loop time of 0.0853041 on 1 procs for 3 steps with 798 atoms 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3532.30592181055 -3532.38256908101 -3532.38422460836 Force two-norm initial, final = 58.124764 4.3833307 Force max component initial, final = 45.292775 3.8199166 Final line search alpha, max atom move = 0.00018830221 0.00071929875 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08452 | 0.08452 | 0.08452 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001706 | 0.0001706 | 0.0001706 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006133 | | | 0.72 Nlocal: 798.000 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534.00 ave 4534 max 4534 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: 62256.0 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 78.015038 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 = 9 34 2 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) = 4.681 | 4.681 | 4.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3532.3842 0 -3532.3842 44.322879 Loop time of 2.0999e-06 on 1 procs for 0 steps with 798 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: 798.000 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530.00 ave 4530 max 4530 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: 62192.0 ave 62192 max 62192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62192 Ave neighs/atom = 77.934837 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) = 4.681 | 4.681 | 4.681 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 -3532.3842 -3532.3842 24.923983 99.567675 3.52896 44.322879 44.322879 -699.79602 1080.4166 -247.65189 2.2274682 295.69676 Loop time of 2.6999e-06 on 1 procs for 0 steps with 798 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 798.000 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530.00 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31096.0 ave 31096 max 31096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62192.0 ave 62192 max 62192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62192 Ave neighs/atom = 77.934837 Neighbor list builds = 0 Dangerous builds = 0 798 -3532.38422460836 eV 2.22746822591841 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00