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 -53.154355 0.0000000) to (37.583316 53.154355 4.9780318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9342077 6.0610601 4.9780318 Created 916 atoms create_atoms CPU = 0.001 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9342077 6.0610601 4.9780318 Created 916 atoms create_atoms CPU = 0.001 seconds 916 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 = 13 36 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 8 atoms, new total = 1824 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 = 13 36 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8006.9142 0 -8006.9142 24580.471 56 0 -8097.8339 0 -8097.8339 5431.264 Loop time of 2.91689 on 1 procs for 56 steps with 1824 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 = -8006.9141788829 -8097.82638151951 -8097.83390999012 Force two-norm initial, final = 101.69938 0.26828521 Force max component initial, final = 19.630849 0.037154430 Final line search alpha, max atom move = 1.0000000 0.037154430 Iterations, force evaluations = 56 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9044 | 2.9044 | 2.9044 | 0.0 | 99.57 Neigh | 0.0038277 | 0.0038277 | 0.0038277 | 0.0 | 0.13 Comm | 0.0048023 | 0.0048023 | 0.0048023 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003903 | | | 0.13 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7549.00 ave 7549 max 7549 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: 142360.0 ave 142360 max 142360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142360 Ave neighs/atom = 78.048246 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -8097.8339 0 -8097.8339 5431.264 19889.396 58 0 -8097.8629 0 -8097.8629 2857.548 19916.278 Loop time of 0.14037 on 1 procs for 2 steps with 1824 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8097.83390999012 -8097.86195085122 -8097.8629034412 Force two-norm initial, final = 55.946703 0.28537784 Force max component initial, final = 47.345306 0.052462393 Final line search alpha, max atom move = 0.00017581268 9.2235539e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13953 | 0.13953 | 0.13953 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002089 | 0.0002089 | 0.0002089 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006336 | | | 0.45 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556.00 ave 7556 max 7556 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: 142336.0 ave 142336 max 142336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142336 Ave neighs/atom = 78.035088 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 = 13 36 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) = 5.297 | 5.297 | 5.297 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8097.8629 0 -8097.8629 2857.548 Loop time of 2.09999e-06 on 1 procs for 0 steps with 1824 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: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556.00 ave 7556 max 7556 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: 142288.0 ave 142288 max 142288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142288 Ave neighs/atom = 78.008772 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) = 5.297 | 5.297 | 5.297 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 -8097.8629 -8097.8629 37.595826 106.30871 4.9831011 2857.548 2857.548 -0.045287533 8576.9139 -4.2246654 2.320789 612.29703 Loop time of 2.1e-06 on 1 procs for 0 steps with 1824 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: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556.00 ave 7556 max 7556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71144.0 ave 71144 max 71144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142288.0 ave 142288 max 142288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142288 Ave neighs/atom = 78.008772 Neighbor list builds = 0 Dangerous builds = 0 1824 -8097.8629034412 eV 2.32078904909038 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03