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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -72.405 0) to (41.8009 72.405 6.25452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61505 5.76329 6.25452 Created 1610 atoms create_atoms CPU = 0.000669003 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61505 5.76329 6.25452 Created 1610 atoms create_atoms CPU = 0.000573874 secs 1610 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 29 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 13.78 | 13.78 | 13.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13091.968 0 -13091.968 3141.9324 90 0 -13197.07 0 -13197.07 -9853.2517 Loop time of 3.99362 on 1 procs for 90 steps with 3188 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13091.9680013 -13197.0568807 -13197.069686 Force two-norm initial, final = 69.5125 0.481504 Force max component initial, final = 18.021 0.0909187 Final line search alpha, max atom move = 0.836217 0.0760277 Iterations, force evaluations = 90 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8732 | 3.8732 | 3.8732 | 0.0 | 96.98 Neigh | 0.088116 | 0.088116 | 0.088116 | 0.0 | 2.21 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01158 | | | 0.29 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20363 ave 20363 max 20363 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: 1.20762e+06 ave 1.20762e+06 max 1.20762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207624 Ave neighs/atom = 378.803 Neighbor list builds = 3 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.78 | 13.78 | 13.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -13197.07 0 -13197.07 -9853.2517 37859.82 94 0 -13197.517 0 -13197.517 -3360.2443 37714.215 Loop time of 0.137246 on 1 procs for 4 steps with 3188 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13197.069686 -13197.5153994 -13197.5174414 Force two-norm initial, final = 282.919 2.90254 Force max component initial, final = 257.116 2.65134 Final line search alpha, max atom move = 6.08169e-05 0.000161246 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13474 | 0.13474 | 0.13474 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001879 | | | 1.37 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20332 ave 20332 max 20332 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: 1.20792e+06 ave 1.20792e+06 max 1.20792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207920 Ave neighs/atom = 378.896 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13197.517 0 -13197.517 -3360.2443 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20358 ave 20358 max 20358 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: 1.20863e+06 ave 1.20863e+06 max 1.20863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208628 Ave neighs/atom = 379.118 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) = 13.3 | 13.3 | 13.3 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 -13197.517 -13197.517 41.672084 144.80991 6.2497343 -3360.2443 -3360.2443 -112.28721 -9924.2526 -44.19296 2.320141 1295.6762 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20358 ave 20358 max 20358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 604314 ave 604314 max 604314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20863e+06 ave 1.20863e+06 max 1.20863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208628 Ave neighs/atom = 379.118 Neighbor list builds = 0 Dangerous builds = 0 3188 -13197.5174414312 eV 2.32014101696713 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04