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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -59.9587 0) to (59.9547 59.9587 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69705 5.69705 4.03299 Created 885 atoms create_atoms CPU = 0.000264168 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69705 5.69705 4.03299 Created 885 atoms create_atoms CPU = 0.000160217 secs 885 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 18 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 26 atoms, new total = 1744 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 = 9 18 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) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5021.9116 0 -5021.9116 544.95617 393 0 -5086.4746 0 -5086.4746 -9177.8399 Loop time of 16.8194 on 1 procs for 393 steps with 1744 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 = -5021.91155505 -5086.4746046 -5086.4746046 Force two-norm initial, final = 26.0191 3.48177e-06 Force max component initial, final = 4.83856 4.84736e-07 Final line search alpha, max atom move = 1 4.84736e-07 Iterations, force evaluations = 393 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.645 | 16.645 | 16.645 | 0.0 | 98.96 Neigh | 0.066381 | 0.066381 | 0.066381 | 0.0 | 0.39 Comm | 0.080914 | 0.080914 | 0.080914 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02697 | | | 0.16 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23280 ave 23280 max 23280 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: 1.14358e+06 ave 1.14358e+06 max 1.14358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1143582 Ave neighs/atom = 655.724 Neighbor list builds = 4 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 : 393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 393 0 -5086.4746 0 -5086.4746 -9177.8399 28995.622 1393 0 -5087.0835 0 -5087.0835 -3687.5794 28777.804 Loop time of 46.0555 on 1 procs for 1000 steps with 1744 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5086.4746046 -5087.08351843 -5087.08351856 Force two-norm initial, final = 139.584 0.0186285 Force max component initial, final = 130.518 0.0166905 Final line search alpha, max atom move = 0.0246074 0.00041071 Iterations, force evaluations = 1000 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.315 | 45.315 | 45.315 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5381 | | | 1.17 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23216 ave 23216 max 23216 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: 1.14631e+06 ave 1.14631e+06 max 1.14631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1146312 Ave neighs/atom = 657.289 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 18 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) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5087.0835 0 -5087.0835 -3687.5794 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23208 ave 23208 max 23208 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: 1.14785e+06 ave 1.14785e+06 max 1.14785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1147848 Ave neighs/atom = 658.17 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) = 12.6 | 12.6 | 12.6 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 -5087.0835 -5087.0835 60.129422 119.91743 3.9910604 -3687.5794 -3687.5794 0.93193477 -11063.362 -0.30823931 2.5629852 180.48504 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1744 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 | | 1.907e-06 | | |100.00 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573924 ave 573924 max 573924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.14785e+06 ave 1.14785e+06 max 1.14785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1147848 Ave neighs/atom = 658.17 Neighbor list builds = 0 Dangerous builds = 0 1744 -5087.08351855513 eV 2.56298520649064 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03