LAMMPS (19 Mar 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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -54.9762 0) to (38.8715 54.9762 5.14865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1376 6.2688 5.14865 Created 916 atoms create_atoms CPU = 0.000957012 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1376 6.2688 5.14865 Created 916 atoms create_atoms CPU = 0.000828028 secs 916 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.803 | 6.803 | 6.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5908.118 0 -5908.118 5112.9349 38 0 -5934.8548 0 -5934.8548 -1559.2567 Loop time of 1.47891 on 1 procs for 38 steps with 1816 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 = -5908.11804367 -5934.84926158 -5934.85476784 Force two-norm initial, final = 49.064 0.207076 Force max component initial, final = 15.5495 0.0141483 Final line search alpha, max atom move = 1 0.0141483 Iterations, force evaluations = 38 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 98.94 Neigh | 0.0098701 | 0.0098701 | 0.0098701 | 0.0 | 0.67 Comm | 0.0036798 | 0.0036798 | 0.0036798 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002185 | | | 0.15 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12494 ave 12494 max 12494 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: 576896 ave 576896 max 576896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576896 Ave neighs/atom = 317.674 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.803 | 6.803 | 6.803 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -5934.8548 0 -5934.8548 -1559.2567 22005.385 40 0 -5934.8626 0 -5934.8626 -451.67493 21988.529 Loop time of 0.122723 on 1 procs for 2 steps with 1816 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 = -5934.85476784 -5934.86219239 -5934.86257279 Force two-norm initial, final = 26.0045 0.208482 Force max component initial, final = 21.9714 0.0219139 Final line search alpha, max atom move = 0.000339154 7.4322e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12172 | 0.12172 | 0.12172 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007169 | | | 0.58 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12485 ave 12485 max 12485 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: 576832 ave 576832 max 576832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576832 Ave neighs/atom = 317.639 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5934.8626 0 -5934.8626 -451.67493 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12485 ave 12485 max 12485 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: 576848 ave 576848 max 576848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576848 Ave neighs/atom = 317.648 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) = 6.941 | 6.941 | 6.941 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 -5934.8626 -5934.8626 38.865472 109.95238 5.1455002 -451.67493 -451.67493 -1.5964938 -1353.3718 -0.056482289 2.3561379 641.74991 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12485 ave 12485 max 12485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288424 ave 288424 max 288424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576848 ave 576848 max 576848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576848 Ave neighs/atom = 317.648 Neighbor list builds = 0 Dangerous builds = 0 1816 -5934.86257279 eV 2.35613787483645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01