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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -36.956036 0.0000000) to (21.334932 36.956036 4.9380771) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5717710 4.3991887 4.9380771 Created 340 atoms create_atoms CPU = 0.000 seconds 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5717710 4.3991887 4.9380771 Created 339 atoms create_atoms CPU = 0.000 seconds 339 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 = 8 25 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 7 atoms, new total = 672 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 = 8 25 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2795.3691 0 -2795.3691 41814.833 49 0 -2868.8966 0 -2868.8966 6149.8912 Loop time of 0.931072 on 1 procs for 49 steps with 672 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2795.36914389273 -2868.8943263463 -2868.89658825972 Force two-norm initial, final = 153.77579 0.13229469 Force max component initial, final = 29.517228 0.027731970 Final line search alpha, max atom move = 1.0000000 0.027731970 Iterations, force evaluations = 49 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92548 | 0.92548 | 0.92548 | 0.0 | 99.40 Neigh | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.16 Comm | 0.0023787 | 0.0023787 | 0.0023787 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001699 | | | 0.18 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3566.00 ave 3566 max 3566 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: 43928.0 ave 43928 max 43928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43928 Ave neighs/atom = 65.369048 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -2868.8966 0 -2868.8966 6149.8912 7786.8983 52 0 -2868.9434 0 -2868.9434 1233.231 7809.9366 Loop time of 0.0568203 on 1 procs for 3 steps with 672 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 = -2868.89658825972 -2868.94309109719 -2868.94337912333 Force two-norm initial, final = 41.913862 0.13511958 Force max component initial, final = 35.940936 0.029098538 Final line search alpha, max atom move = 0.00047831224 1.3918187e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056289 | 0.056289 | 0.056289 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000115 | 0.000115 | 0.000115 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004163 | | | 0.73 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3518.00 ave 3518 max 3518 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: 43648.0 ave 43648 max 43648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43648 Ave neighs/atom = 64.952381 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 = 8 25 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) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2868.9434 0 -2868.9434 1233.231 Loop time of 2.1e-06 on 1 procs for 0 steps with 672 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: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3509.00 ave 3509 max 3509 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: 43634.0 ave 43634 max 43634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43634 Ave neighs/atom = 64.931548 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) = 4.653 | 4.653 | 4.653 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 -2868.9434 -2868.9434 21.353413 73.912073 4.9484003 1233.231 1233.231 1.0407434 3699.0832 -0.43107056 2.3020934 467.56373 Loop time of 2.2e-06 on 1 procs for 0 steps with 672 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: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3509.00 ave 3509 max 3509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21817.0 ave 21817 max 21817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43634.0 ave 43634 max 43634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43634 Ave neighs/atom = 64.931548 Neighbor list builds = 0 Dangerous builds = 0 672 -2868.94337912333 eV 2.30209335234085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01