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 -65.0688 0) to (46.008 65.0688 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.248 6.02455 5.112 Created 1300 atoms create_atoms CPU = 0.000657797 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.248 6.02455 5.112 Created 1300 atoms create_atoms CPU = 0.000551939 secs 1300 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2560 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9016.7184 0 -9016.7184 -3124.2039 34 0 -9043.7102 0 -9043.7102 -12199.81 Loop time of 0.231142 on 1 procs for 34 steps with 2560 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9016.71838923 -9043.70206001 -9043.71020599 Force two-norm initial, final = 14.1958 0.303676 Force max component initial, final = 3.57545 0.0396052 Final line search alpha, max atom move = 1 0.0396052 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22472 | 0.22472 | 0.22472 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032816 | 0.0032816 | 0.0032816 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003137 | | | 1.36 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8567 ave 8567 max 8567 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: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 53.55 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -9043.7102 0 -9043.7102 -12199.81 30607.417 38 0 -9044.099 0 -9044.099 -5352.3547 30452.863 Loop time of 0.0336959 on 1 procs for 4 steps with 2560 atoms 118.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9043.71020599 -9044.09873075 -9044.09901489 Force two-norm initial, final = 216.192 0.328256 Force max component initial, final = 155.89 0.0670118 Final line search alpha, max atom move = 0.000370058 2.47983e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031271 | 0.031271 | 0.031271 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00191 | | | 5.67 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8603 ave 8603 max 8603 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: 138736 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 54.1938 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.446 | 5.446 | 5.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8959.2916 0 8959.2916 -5352.3547 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2560 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8603 ave 8603 max 8603 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: 138864 ave 138864 max 138864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138864 Ave neighs/atom = 54.2437 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) = 5.446 | 5.446 | 5.446 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 8959.2916 -9044.099 45.901836 130.1375 5.0979504 -5352.3547 -5352.3547 -3.5174684 -16051.306 -2.240861 2.2840575 660.89583 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2560 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8603 ave 8603 max 8603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69432 ave 69432 max 69432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138864 ave 138864 max 138864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138864 Ave neighs/atom = 54.2437 Neighbor list builds = 0 Dangerous builds = 0 2560 8959.29157631607 eV 2.28405745507578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00