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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -56.5405 0) to (39.9779 56.5405 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4291 5.23494 4.44199 Created 649 atoms create_atoms CPU = 0.000592947 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4291 5.23494 4.44199 Created 649 atoms create_atoms CPU = 0.00047183 secs 649 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 20 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1291 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.732 | 6.732 | 6.732 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8449.5713 0 -8449.5713 37940.607 487 0 -8775.4875 0 -8775.4875 -11671.235 Loop time of 12.7273 on 1 procs for 487 steps with 1291 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8449.57129473 -8775.47924955 -8775.48754784 Force two-norm initial, final = 327.412 0.580663 Force max component initial, final = 82.1655 0.171101 Final line search alpha, max atom move = 0.423355 0.0724365 Iterations, force evaluations = 487 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 96.68 Neigh | 0.30661 | 0.30661 | 0.30661 | 0.0 | 2.41 Comm | 0.085186 | 0.085186 | 0.085186 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03137 | | | 0.25 Nlocal: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14691 ave 14691 max 14691 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: 525550 ave 525550 max 525550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525550 Ave neighs/atom = 407.088 Neighbor list builds = 24 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 : 487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.737 | 6.737 | 6.737 Mbytes Step Temp E_pair E_mol TotEng Press Volume 487 0 -8775.4875 0 -8775.4875 -11671.235 20081.101 515 0 -8804.7572 0 -8804.7572 -20639.717 20102.336 Loop time of 0.443553 on 1 procs for 28 steps with 1291 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8775.48754784 -8804.75635971 -8804.75723695 Force two-norm initial, final = 1747.85 7.94571 Force max component initial, final = 1435.32 4.6393 Final line search alpha, max atom move = 0.000298213 0.0013835 Iterations, force evaluations = 28 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43299 | 0.43299 | 0.43299 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026326 | 0.0026326 | 0.0026326 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007928 | | | 1.79 Nlocal: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14677 ave 14677 max 14677 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: 526562 ave 526562 max 526562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526562 Ave neighs/atom = 407.871 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.875 | 6.875 | 6.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8804.7572 0 -8804.7572 -20639.717 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1291 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: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14814 ave 14814 max 14814 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: 532124 ave 532124 max 532124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532124 Ave neighs/atom = 412.18 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) = 6.875 | 6.875 | 6.875 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 -8804.7572 -8804.7572 39.092418 113.08094 4.5474148 -20639.717 -20639.717 -340.61118 -61957.071 378.53241 2.4859594 7426.3981 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1291 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: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266062 ave 266062 max 266062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532124 ave 532124 max 532124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532124 Ave neighs/atom = 412.18 Neighbor list builds = 0 Dangerous builds = 0 1291 -8804.75723695284 eV 2.48595944543997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13