LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -44.0599 0) to (53.9577 44.0599 8.93115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17403 5.4316 5.9541 Created 1757 atoms create_atoms CPU = 0.000758886 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17403 5.4316 5.9541 Created 1757 atoms create_atoms CPU = 0.000613928 secs 1757 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 13 21 3 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 7.894 | 7.894 | 7.894 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13288.88 0 -13288.88 1022.012 62 0 -13424.482 0 -13424.482 -17753.147 Loop time of 1.34563 on 1 procs for 62 steps with 3456 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13288.8800968 -13424.4700303 -13424.4823808 Force two-norm initial, final = 67.7982 0.465874 Force max component initial, final = 9.46982 0.0960739 Final line search alpha, max atom move = 0.833637 0.0800907 Iterations, force evaluations = 62 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3143 | 1.3143 | 1.3143 | 0.0 | 97.67 Neigh | 0.014988 | 0.014988 | 0.014988 | 0.0 | 1.11 Comm | 0.0083315 | 0.0083315 | 0.0083315 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008016 | | | 0.60 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12412 ave 12412 max 12412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 762110 ave 762110 max 762110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762110 Ave neighs/atom = 220.518 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.904 | 7.904 | 7.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -13424.482 0 -13424.482 -17753.147 42465.358 72 0 -13427.875 0 -13427.875 -470.55243 42007.322 Loop time of 0.147499 on 1 procs for 10 steps with 3456 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13424.4823808 -13427.8750342 -13427.8751269 Force two-norm initial, final = 779.302 0.943126 Force max component initial, final = 688.961 0.215933 Final line search alpha, max atom move = 0.000268257 5.79254e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14309 | 0.14309 | 0.14309 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003564 | | | 2.42 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 763408 ave 763408 max 763408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763408 Ave neighs/atom = 220.894 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 8.042 | 8.042 | 8.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13427.875 0 -13427.875 -470.55243 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12509 ave 12509 max 12509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 766558 ave 766558 max 766558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766558 Ave neighs/atom = 221.805 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) = 8.042 | 8.042 | 8.042 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 -13427.875 -13427.875 53.495987 88.11989 8.9110699 -470.55243 -470.55243 -8.1652865 -1397.3838 -6.1082539 2.316166 1698.8043 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12509 ave 12509 max 12509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 383279 ave 383279 max 383279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 766558 ave 766558 max 766558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766558 Ave neighs/atom = 221.805 Neighbor list builds = 0 Dangerous builds = 0 3456 -13427.8751268798 eV 2.31616598301309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01