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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -51.6323 0) to (36.507 51.6323 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72658 4.55547 5.112 Created 820 atoms create_atoms CPU = 0.000473022 secs 820 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72658 4.55547 5.112 Created 820 atoms create_atoms CPU = 0.000341892 secs 820 atoms in group lower Displacing atoms ... 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 24 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1614 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.963 | 5.963 | 5.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5651.5898 0 -5651.5898 620.79449 204 0 -5672.8473 0 -5672.8473 -10399.585 Loop time of 2.96129 on 1 procs for 204 steps with 1614 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 = -5651.58981824 -5672.84266648 -5672.84731075 Force two-norm initial, final = 19.2073 0.212357 Force max component initial, final = 3.3126 0.0319337 Final line search alpha, max atom move = 1 0.0319337 Iterations, force evaluations = 204 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8509 | 2.8509 | 2.8509 | 0.0 | 96.27 Neigh | 0.070254 | 0.070254 | 0.070254 | 0.0 | 2.37 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01483 | | | 0.50 Nlocal: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10219 ave 10219 max 10219 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: 360468 ave 360468 max 360468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360468 Ave neighs/atom = 223.338 Neighbor list builds = 8 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -5672.8473 0 -5672.8473 -10399.585 19271.588 209 0 -5673.3088 0 -5673.3088 -858.29287 19137.467 Loop time of 0.0620599 on 1 procs for 5 steps with 1614 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5672.84731075 -5673.3037452 -5673.30876794 Force two-norm initial, final = 173.099 3.90672 Force max component initial, final = 139.233 3.87867 Final line search alpha, max atom move = 9.03819e-05 0.000350561 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060214 | 0.060214 | 0.060214 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001411 | | | 2.27 Nlocal: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10219 ave 10219 max 10219 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: 360372 ave 360372 max 360372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360372 Ave neighs/atom = 223.279 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5673.3088 0 -5673.3088 -858.29287 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1614 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: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10244 ave 10244 max 10244 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: 360886 ave 360886 max 360886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360886 Ave neighs/atom = 223.597 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) = 6.101 | 6.101 | 6.101 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 -5673.3088 -5673.3088 36.344831 103.26452 5.0990664 -858.29287 -858.29287 31.84554 -2930.6225 323.8984 2.3995304 1265.2944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1614 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: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10244 ave 10244 max 10244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180443 ave 180443 max 180443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360886 ave 360886 max 360886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360886 Ave neighs/atom = 223.597 Neighbor list builds = 0 Dangerous builds = 0 1614 -5673.30876793788 eV 2.39953035219422 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03