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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -33.7241 0) to (23.8443 33.7241 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43817 5.32435 4.46644 Created 230 atoms create_atoms CPU = 0.000313997 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43817 5.32435 4.46644 Created 230 atoms create_atoms CPU = 0.000157118 secs 230 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 16 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 451 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2659.8488 0 -2659.8488 73436.32 336 0 -2871.9962 0 -2871.9962 -18594.682 Loop time of 0.901506 on 1 procs for 336 steps with 451 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2659.8488157 -2871.99354144 -2871.9962126 Force two-norm initial, final = 354.245 0.372613 Force max component initial, final = 127.585 0.142409 Final line search alpha, max atom move = 0.511628 0.0728604 Iterations, force evaluations = 336 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84967 | 0.84967 | 0.84967 | 0.0 | 94.25 Neigh | 0.027588 | 0.027588 | 0.027588 | 0.0 | 3.06 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007868 | | | 0.87 Nlocal: 451 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 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: 68844 ave 68844 max 68844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68844 Ave neighs/atom = 152.647 Neighbor list builds = 13 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 : 336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336 0 -2871.9962 0 -2871.9962 -18594.682 7183.1649 377 0 -2883.573 0 -2883.573 -2166.9589 7116.414 Loop time of 0.07181 on 1 procs for 41 steps with 451 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2871.9962126 -2883.57109878 -2883.57302107 Force two-norm initial, final = 539.875 6.89441 Force max component initial, final = 397.827 4.76852 Final line search alpha, max atom move = 0.000453659 0.00216328 Iterations, force evaluations = 41 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066778 | 0.066778 | 0.066778 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003833 | | | 5.34 Nlocal: 451 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4334 ave 4334 max 4334 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: 68648 ave 68648 max 68648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68648 Ave neighs/atom = 152.213 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2883.573 0 -2883.573 -2166.9589 Loop time of 1.19209e-06 on 1 procs for 0 steps with 451 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: 451 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 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: 69798 ave 69798 max 69798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69798 Ave neighs/atom = 154.763 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) = 4.615 | 4.615 | 4.615 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 -2883.573 -2883.573 23.099158 67.448123 4.5676749 -2166.9589 -2166.9589 -1040.0279 -6207.4714 746.62263 2.4171451 2798.906 Loop time of 1.19209e-06 on 1 procs for 0 steps with 451 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: 451 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34899 ave 34899 max 34899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69798 ave 69798 max 69798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69798 Ave neighs/atom = 154.763 Neighbor list builds = 0 Dangerous builds = 0 451 -2883.57302107253 eV 2.41714514934081 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01