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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -48.5116 0) to (24.2545 48.5116 2.57097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.54279 3.54279 2.57097 Created 714 atoms create_atoms CPU = 0.000352144 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.54279 3.54279 2.57097 Created 714 atoms create_atoms CPU = 0.000257969 secs 714 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 22 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1406 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 12.67 | 12.67 | 12.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4154.0523 0 4154.0523 19128188 1 0 4154.0523 0 4154.0523 19128188 Loop time of 1.41675 on 1 procs for 1 steps with 1406 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4154.05230586 4154.05230586 4154.05230586 Force two-norm initial, final = 186.834 186.834 Force max component initial, final = 31.6973 31.6973 Final line search alpha, max atom move = 1.83636e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4106 | 1.4106 | 1.4106 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004905 | 0.004905 | 0.004905 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001245 | | | 0.09 Nlocal: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22122 ave 22122 max 22122 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: 1.06402e+06 ave 1.06402e+06 max 1.06402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064016 Ave neighs/atom = 756.768 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 4154.0523 0 4154.0523 19128188 6050.1358 2 0 4154.0523 0 4154.0523 19128188 6050.1358 Loop time of 1.42054 on 1 procs for 1 steps with 1406 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4154.05230586 4154.05230586 4154.05230586 Force two-norm initial, final = 102273 102273 Force max component initial, final = 72467.8 72467.8 Final line search alpha, max atom move = 8.03221e-19 5.82077e-14 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043633 | 0.0043633 | 0.0043633 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01156 | | | 0.81 Nlocal: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22122 ave 22122 max 22122 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: 1.06402e+06 ave 1.06402e+06 max 1.06402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064016 Ave neighs/atom = 756.768 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4154.0523 0 4154.0523 19128188 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1406 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 | | 2.146e-06 | | |100.00 Nlocal: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22122 ave 22122 max 22122 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: 1.06402e+06 ave 1.06402e+06 max 1.06402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064016 Ave neighs/atom = 756.768 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) = 12.18 | 12.18 | 12.18 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 4154.0523 4154.0523 24.254503 97.023152 2.5709721 19128188 19128188 19190671 19082771 19111122 1.3819283 385.72334 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1406 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: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22122 ave 22122 max 22122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532008 ave 532008 max 532008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06402e+06 ave 1.06402e+06 max 1.06402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064016 Ave neighs/atom = 756.768 Neighbor list builds = 0 Dangerous builds = 0 1406 4154.05230585554 eV 1.38192825003872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03