LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -66.5812 0) to (66.577 66.5812 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85878 5.85878 4.2107 Created 1002 atoms create_atoms CPU = 0.000386 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85878 5.85878 4.2107 Created 1002 atoms create_atoms CPU = 0.000279903 secs 1002 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 15 30 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 24 atoms, new total = 1980 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 = 15 30 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) = 6.016 | 6.016 | 6.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7352.3805 0 -7352.3805 1248.8621 331 0 -7371.6342 0 -7371.6342 -1814.5155 Loop time of 7.75615 on 1 procs for 331 steps with 1980 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 = -7352.38051353 -7371.63418157 -7371.63418157 Force two-norm initial, final = 25.2734 1.43969e-05 Force max component initial, final = 6.4356 2.2729e-06 Final line search alpha, max atom move = 1 2.2729e-06 Iterations, force evaluations = 331 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6765 | 7.6765 | 7.6765 | 0.0 | 98.97 Neigh | 0.008028 | 0.008028 | 0.008028 | 0.0 | 0.10 Comm | 0.044469 | 0.044469 | 0.044469 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02712 | | | 0.35 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12295 ave 12295 max 12295 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: 340568 ave 340568 max 340568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340568 Ave neighs/atom = 172.004 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.017 | 6.017 | 6.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331 0 -7371.6342 0 -7371.6342 -1814.5155 37330.213 1331 0 -7371.7108 0 -7371.7108 -293.37014 37182.226 Loop time of 24.8629 on 1 procs for 1000 steps with 1980 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7371.63418157 -7371.71083138 -7371.71083148 Force two-norm initial, final = 54.3068 0.0201938 Force max component initial, final = 39.3043 0.0161823 Final line search alpha, max atom move = 0.0469712 0.000760104 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.294 | 24.294 | 24.294 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4429 | | | 1.78 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12353 ave 12353 max 12353 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: 340848 ave 340848 max 340848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340848 Ave neighs/atom = 172.145 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 15 30 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) = 6.155 | 6.155 | 6.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7371.7108 0 -7371.7108 -293.37014 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12378 ave 12378 max 12378 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: 341528 ave 341528 max 341528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341528 Ave neighs/atom = 172.489 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.155 | 6.155 | 6.155 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 -7371.7108 -7371.7108 66.422657 133.16246 4.2037545 -293.37014 -293.37014 -0.065866913 -880.74071 0.69614402 2.7100007 1160.4823 Loop time of 1.00136e-05 on 1 procs for 0 steps with 1980 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 | | 1.001e-05 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12378 ave 12378 max 12378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170764 ave 170764 max 170764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341528 ave 341528 max 341528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341528 Ave neighs/atom = 172.489 Neighbor list builds = 0 Dangerous builds = 0 1980 -7371.71083147837 eV 2.71000071455051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32