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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -63.699269 0.0000000) to (39.005199 63.699269 9.9073306) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2911612 6.1640539 6.6048870 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2911612 6.1640539 6.6048870 Created 1492 atoms create_atoms CPU = 0.011 seconds 1492 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 = 13 40 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 13 40 4 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) = 5.569 | 5.569 | 5.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9858.1686 0 -9858.1686 1466.1021 63 0 -9893.5533 0 -9893.5533 -3381.9208 Loop time of 9.00597 on 1 procs for 63 steps with 2952 atoms 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9858.16863693692 -9893.54574207351 -9893.55326648266 Force two-norm initial, final = 30.839471 0.21979607 Force max component initial, final = 4.2891002 0.042191684 Final line search alpha, max atom move = 1.0000000 0.042191684 Iterations, force evaluations = 63 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.986 | 8.986 | 8.986 | 0.0 | 99.78 Neigh | 0.0070921 | 0.0070921 | 0.0070921 | 0.0 | 0.08 Comm | 0.0054813 | 0.0054813 | 0.0054813 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007376 | | | 0.08 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6786.00 ave 6786 max 6786 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: 225448.0 ave 225448 max 225448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225448 Ave neighs/atom = 76.371274 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -9893.5533 0 -9893.5533 -3381.9208 49231.56 66 0 -9893.7543 0 -9893.7543 -336.18346 49039.637 Loop time of 0.425171 on 1 procs for 3 steps with 2952 atoms 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9893.55326648259 -9893.75368545786 -9893.75431673767 Force two-norm initial, final = 146.55348 3.3008058 Force max component initial, final = 109.46269 3.2921966 Final line search alpha, max atom move = 0.00014749707 0.00048558933 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42386 | 0.42386 | 0.42386 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002031 | 0.0002031 | 0.0002031 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00111 | | | 0.26 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6795.00 ave 6795 max 6795 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: 225596.0 ave 225596 max 225596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225596 Ave neighs/atom = 76.421409 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 = 12 40 4 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9893.7543 0 -9893.7543 -336.18346 Loop time of 1.99999e-06 on 1 procs for 0 steps with 2952 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: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6822.00 ave 6822 max 6822 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: 225636.0 ave 225636 max 225636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225636 Ave neighs/atom = 76.434959 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) = 5.706 | 5.706 | 5.706 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 -9893.7543 -9893.7543 38.938236 127.39854 9.8856796 -336.18346 -336.18346 107.37487 -1115.6469 -0.27835301 2.5509462 1205.8428 Loop time of 2.59999e-06 on 1 procs for 0 steps with 2952 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6822.00 ave 6822 max 6822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112818.0 ave 112818 max 112818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225636.0 ave 225636 max 225636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225636 Ave neighs/atom = 76.434959 Neighbor list builds = 0 Dangerous builds = 0 2952 -9893.75431673767 eV 2.55094620408839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09