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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -57.6066 0) to (40.7312 57.6066 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.38921 5.08258 5.70351 Created 823 atoms create_atoms CPU = 0.000324011 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.38921 5.08258 5.70351 Created 823 atoms create_atoms CPU = 0.000216007 secs 823 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1615 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.66 | 12.66 | 12.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4658.5087 0 -4658.5087 701.23401 195 0 -4699.0119 0 -4699.0119 -5648.5368 Loop time of 9.31693 on 1 procs for 195 steps with 1615 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4658.5086853 -4699.0073279 -4699.01186635 Force two-norm initial, final = 21.7928 0.227922 Force max component initial, final = 4.04675 0.0805281 Final line search alpha, max atom move = 1 0.0805281 Iterations, force evaluations = 195 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1239 | 9.1239 | 9.1239 | 0.0 | 97.93 Neigh | 0.13563 | 0.13563 | 0.13563 | 0.0 | 1.46 Comm | 0.042047 | 0.042047 | 0.042047 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01538 | | | 0.17 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17652 ave 17652 max 17652 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: 1.06782e+06 ave 1.06782e+06 max 1.06782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1067820 Ave neighs/atom = 661.189 Neighbor list builds = 6 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.66 | 12.66 | 12.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -4699.0119 0 -4699.0119 -5648.5368 26765.263 200 0 -4699.349 0 -4699.349 -561.46291 26580.896 Loop time of 0.192832 on 1 procs for 5 steps with 1615 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 = -4699.01186635 -4699.34805256 -4699.34898919 Force two-norm initial, final = 134.084 0.634115 Force max component initial, final = 110.816 0.534792 Final line search alpha, max atom move = 0.000149705 8.00608e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19012 | 0.19012 | 0.19012 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001995 | | | 1.03 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17652 ave 17652 max 17652 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: 1.06566e+06 ave 1.06566e+06 max 1.06566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1065662 Ave neighs/atom = 659.853 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4699.349 0 -4699.349 -561.46291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1615 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: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17664 ave 17664 max 17664 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: 1.07044e+06 ave 1.07044e+06 max 1.07044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1070436 Ave neighs/atom = 662.809 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) = 12.18 | 12.18 | 12.18 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 -4699.349 -4699.349 40.557991 115.21326 5.6884077 -561.46291 -561.46291 -11.816938 -1704.7213 32.149489 2.4540817 1393.7302 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1615 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 | | 2.146e-06 | | |100.00 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535218 ave 535218 max 535218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07044e+06 ave 1.07044e+06 max 1.07044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1070436 Ave neighs/atom = 662.809 Neighbor list builds = 0 Dangerous builds = 0 1615 -4699.34898918909 eV 2.45408166135222 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09