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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -46.2801 0) to (32.7231 46.2801 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44388 4.28495 3.6359 Created 1299 atoms create_atoms CPU = 0.00101709 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44388 4.28495 3.6359 Created 1299 atoms create_atoms CPU = 0.000895977 secs 1299 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 8 21 1 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 39 atoms, new total = 2559 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 16.43 | 16.43 | 16.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7555.1777 0 7555.1777 19131359 1 0 7555.1777 0 7555.1777 19131359 Loop time of 2.38721 on 1 procs for 1 steps with 2559 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 7555.17770937 7555.17770937 7555.17770937 Force two-norm initial, final = 264.374 264.374 Force max component initial, final = 27.143 27.143 Final line search alpha, max atom move = 1.07224e-13 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3792 | 2.3792 | 2.3792 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061929 | 0.0061929 | 0.0061929 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00181 | | | 0.08 Nlocal: 2559 ave 2559 max 2559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27289 ave 27289 max 27289 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: 1.93606e+06 ave 1.93606e+06 max 1.93606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936058 Ave neighs/atom = 756.568 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.43 | 16.43 | 16.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 7555.1777 0 7555.1777 19131359 11012.635 2 0 7555.1777 0 7555.1777 19131359 11012.635 Loop time of 2.2743 on 1 procs for 1 steps with 2559 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 7555.17770937 7555.17770937 7555.17770937 Force two-norm initial, final = 186461 186461 Force max component initial, final = 132003 132003 Final line search alpha, max atom move = 2.20479e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052798 | 0.0052798 | 0.0052798 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01442 | | | 0.63 Nlocal: 2559 ave 2559 max 2559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27289 ave 27289 max 27289 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: 1.93606e+06 ave 1.93606e+06 max 1.93606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936058 Ave neighs/atom = 756.568 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7555.1777 0 7555.1777 19131359 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2559 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 | | 9.537e-07 | | |100.00 Nlocal: 2559 ave 2559 max 2559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27289 ave 27289 max 27289 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: 1.93606e+06 ave 1.93606e+06 max 1.93606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936058 Ave neighs/atom = 756.568 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) = 15.94 | 15.94 | 15.94 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 7555.1777 7555.1777 32.723133 92.560139 3.6359037 19131359 19131359 19159324 19030290 19204463 1.4601014 769.5071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2559 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 | | 9.537e-07 | | |100.00 Nlocal: 2559 ave 2559 max 2559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27289 ave 27289 max 27289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 968029 ave 968029 max 968029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.93606e+06 ave 1.93606e+06 max 1.93606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936058 Ave neighs/atom = 756.568 Neighbor list builds = 0 Dangerous builds = 0 2559 7555.17770936877 eV 1.46010137563116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05