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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -56.9035 0) to (34.8439 56.9035 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61999 5.50644 5.90025 Created 1491 atoms create_atoms CPU = 0.000706196 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61999 5.50644 5.90025 Created 1491 atoms create_atoms CPU = 0.000576973 secs 1491 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 22 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2958 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10136.584 0 -10136.584 10563.566 63 0 -10295.252 0 -10295.252 -5277.4462 Loop time of 2.58519 on 1 procs for 63 steps with 2958 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 = -10136.5835768 -10295.2427708 -10295.2522681 Force two-norm initial, final = 102.874 0.381534 Force max component initial, final = 16.4196 0.06366 Final line search alpha, max atom move = 1 0.06366 Iterations, force evaluations = 63 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5345 | 2.5345 | 2.5345 | 0.0 | 98.04 Neigh | 0.02928 | 0.02928 | 0.02928 | 0.0 | 1.13 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007658 | | | 0.30 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16063 ave 16063 max 16063 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: 1.13463e+06 ave 1.13463e+06 max 1.13463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134630 Ave neighs/atom = 383.58 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -10295.252 0 -10295.252 -5277.4462 35096.016 66 0 -10295.349 0 -10295.349 -3062.0421 35034.296 Loop time of 0.10575 on 1 procs for 3 steps with 2958 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10295.2522681 -10295.348043 -10295.3490854 Force two-norm initial, final = 102.215 0.405666 Force max component initial, final = 101.272 0.0940417 Final line search alpha, max atom move = 8.92557e-05 8.39375e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10399 | 0.10399 | 0.10399 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001275 | | | 1.21 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15833 ave 15833 max 15833 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: 1.13422e+06 ave 1.13422e+06 max 1.13422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134220 Ave neighs/atom = 383.442 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.87 | 12.87 | 12.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10295.349 0 -10295.349 -3062.0421 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2958 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15856 ave 15856 max 15856 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: 1.13494e+06 ave 1.13494e+06 max 1.13494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134938 Ave neighs/atom = 383.684 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) = 12.87 | 12.87 | 12.87 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 -10295.349 -10295.349 34.850906 113.80705 8.8330389 -3062.0421 -3062.0421 0.66591037 -9191.0844 4.2922622 2.3278773 947.63054 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2958 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15856 ave 15856 max 15856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567469 ave 567469 max 567469 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.13494e+06 ave 1.13494e+06 max 1.13494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134938 Ave neighs/atom = 383.684 Neighbor list builds = 0 Dangerous builds = 0 2958 -10295.3490854354 eV 2.32787734198622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03