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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -51.6949 0) to (36.5509 51.6949 5.74342) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.76869 7.01974 5.74342 Created 650 atoms create_atoms CPU = 0.000546932 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.76869 7.01974 5.74342 Created 650 atoms create_atoms CPU = 0.000411034 secs 650 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3422.2244 0 -3422.2244 4975.7449 65 0 -3467.5418 0 -3467.5418 -2567.9751 Loop time of 0.821001 on 1 procs for 65 steps with 1288 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3422.22444743 -3467.53864227 -3467.54176393 Force two-norm initial, final = 37.7028 0.16942 Force max component initial, final = 9.82507 0.0163815 Final line search alpha, max atom move = 1 0.0163815 Iterations, force evaluations = 65 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79764 | 0.79764 | 0.79764 | 0.0 | 97.15 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 1.58 Comm | 0.0064657 | 0.0064657 | 0.0064657 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003916 | | | 0.48 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 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: 289408 ave 289408 max 289408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289408 Ave neighs/atom = 224.696 Neighbor list builds = 2 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -3467.5418 0 -3467.5418 -2567.9751 21704.34 67 0 -3467.549 0 -3467.549 -1831.8109 21682.906 Loop time of 0.036752 on 1 procs for 2 steps with 1288 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3467.54176393 -3467.54882959 -3467.5489752 Force two-norm initial, final = 18.9957 0.178 Force max component initial, final = 16.3312 0.0448968 Final line search alpha, max atom move = 0.000615185 2.76199e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035771 | 0.035771 | 0.035771 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000736 | | | 2.00 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 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: 289244 ave 289244 max 289244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289244 Ave neighs/atom = 224.568 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.638 | 5.638 | 5.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3467.549 0 -3467.549 -1831.8109 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8752 ave 8752 max 8752 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: 289308 ave 289308 max 289308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289308 Ave neighs/atom = 224.618 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) = 5.638 | 5.638 | 5.638 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 -3467.549 -3467.549 36.52444 103.38974 5.7419113 -1831.8109 -1831.8109 -1.3914252 -5490.7248 -3.3166093 2.5993281 632.61432 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8752 ave 8752 max 8752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144654 ave 144654 max 144654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289308 ave 289308 max 289308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289308 Ave neighs/atom = 224.618 Neighbor list builds = 0 Dangerous builds = 0 1288 -3467.54897520189 eV 2.59932808271788 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00