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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -71.4255 0) to (43.7368 71.4255 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.058 5.10157 5.89078 Created 2358 atoms create_atoms CPU = 0.000925064 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.058 5.10157 5.89078 Created 2358 atoms create_atoms CPU = 0.000785112 secs 2358 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 24 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 20.78 | 20.78 | 20.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16312.835 0 -16312.835 2196.7353 65 0 -16419.839 0 -16419.839 -5798.8588 Loop time of 7.55529 on 1 procs for 65 steps with 4668 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16312.8347726 -16419.8275754 -16419.8389312 Force two-norm initial, final = 68.7288 0.410889 Force max component initial, final = 11.5002 0.0432931 Final line search alpha, max atom move = 1 0.0432931 Iterations, force evaluations = 65 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5189 | 7.5189 | 7.5189 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01277 | | | 0.17 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27165 ave 27165 max 27165 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: 2.90581e+06 ave 2.90581e+06 max 2.90581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2905812 Ave neighs/atom = 622.496 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.78 | 20.78 | 20.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -16419.839 0 -16419.839 -5798.8588 55207.118 68 0 -16420.181 0 -16420.181 -962.09326 55012.589 Loop time of 0.390658 on 1 procs for 3 steps with 4668 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 = -16419.8389312 -16420.1798354 -16420.1810149 Force two-norm initial, final = 273.308 0.481567 Force max component initial, final = 194.88 0.0599521 Final line search alpha, max atom move = 0.000116245 6.9691e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38676 | 0.38676 | 0.38676 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002902 | | | 0.74 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27169 ave 27169 max 27169 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: 2.91706e+06 ave 2.91706e+06 max 2.91706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2917056 Ave neighs/atom = 624.905 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 20.29 | 20.29 | 20.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16420.181 0 -16420.181 -962.09326 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27223 ave 27223 max 27223 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: 2.91866e+06 ave 2.91866e+06 max 2.91866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2918664 Ave neighs/atom = 625.249 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) = 20.29 | 20.29 | 20.29 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 -16420.181 -16420.181 43.650194 142.85109 8.8225135 -962.09326 -962.09326 -1.2674509 -2883.269 -1.743334 2.2643173 1732.0429 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27223 ave 27223 max 27223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.45933e+06 ave 1.45933e+06 max 1.45933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.91866e+06 ave 2.91866e+06 max 2.91866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2918664 Ave neighs/atom = 625.249 Neighbor list builds = 0 Dangerous builds = 0 4668 -16420.181014943 eV 2.26431731494125 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08