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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -79.4515 0) to (39.7237 79.4515 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80233 5.80233 4.2107 Created 714 atoms create_atoms CPU = 0.000339985 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80233 5.80233 4.2107 Created 714 atoms create_atoms CPU = 0.000221014 secs 714 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 ghost atom cutoff = 9 binsize = 4.5, bins = 9 36 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1410 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 ghost atom cutoff = 9 binsize = 4.5, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5239.3477 0 -5239.3477 412.11943 35 0 -5250.176 0 -5250.176 -1898.0393 Loop time of 0.545433 on 1 procs for 35 steps with 1410 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5239.3476683 -5250.17221337 -5250.17597424 Force two-norm initial, final = 19.542 0.10731 Force max component initial, final = 4.35468 0.0253309 Final line search alpha, max atom move = 1 0.0253309 Iterations, force evaluations = 35 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53462 | 0.53462 | 0.53462 | 0.0 | 98.02 Neigh | 0.0044591 | 0.0044591 | 0.0044591 | 0.0 | 0.82 Comm | 0.0042078 | 0.0042078 | 0.0042078 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002144 | | | 0.39 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11072 ave 11072 max 11072 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: 242612 ave 242612 max 242612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242612 Ave neighs/atom = 172.065 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -5250.176 0 -5250.176 -1898.0393 26578.839 38 0 -5250.2313 0 -5250.2313 -360.35811 26473.504 Loop time of 0.060931 on 1 procs for 3 steps with 1410 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5250.17597424 -5250.23128743 -5250.23131936 Force two-norm initial, final = 39.3515 0.118872 Force max component initial, final = 27.9694 0.0252466 Final line search alpha, max atom move = 0.00290882 7.34377e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059484 | 0.059484 | 0.059484 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001079 | | | 1.77 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11071 ave 11071 max 11071 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: 243924 ave 243924 max 243924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243924 Ave neighs/atom = 172.996 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 ghost atom cutoff = 9 binsize = 4.5, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.679 | 5.679 | 5.679 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5250.2313 0 -5250.2313 -360.35811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1410 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: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11100 ave 11100 max 11100 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: 244288 ave 244288 max 244288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244288 Ave neighs/atom = 173.254 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) = 5.679 | 5.679 | 5.679 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 -5250.2313 -5250.2313 39.64119 158.90309 4.2027388 -360.35811 -360.35811 1.1213409 -1081.1617 -1.0340116 2.7359616 840.97271 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1410 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 | | 1.192e-06 | | |100.00 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11100 ave 11100 max 11100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122144 ave 122144 max 122144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244288 ave 244288 max 244288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244288 Ave neighs/atom = 173.254 Neighbor list builds = 0 Dangerous builds = 0 1410 -5250.2313193558 eV 2.73596159963039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00