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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -61.0987 0) to (24.942 61.0987 8.64016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98608 5.29491 5.7601 Created 1206 atoms create_atoms CPU = 0.000590086 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98608 5.29491 5.7601 Created 1206 atoms create_atoms CPU = 0.000463009 secs 1206 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 5 25 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2384 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 12.48 | 12.48 | 12.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9883.2058 0 -9883.2058 5096.4557 43 0 -9966.2951 0 -9966.2951 -8514.8735 Loop time of 1.48167 on 1 procs for 43 steps with 2384 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 = -9883.20577344 -9966.28626974 -9966.29512505 Force two-norm initial, final = 58.7888 0.408232 Force max component initial, final = 8.87038 0.0191348 Final line search alpha, max atom move = 1 0.0191348 Iterations, force evaluations = 43 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 97.27 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 1.81 Comm | 0.009042 | 0.009042 | 0.009042 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004591 | | | 0.31 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14717 ave 14717 max 14717 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: 907212 ave 907212 max 907212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907212 Ave neighs/atom = 380.542 Neighbor list builds = 1 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.48 | 12.48 | 12.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -9966.2951 0 -9966.2951 -8514.8735 26333.851 46 0 -9966.5506 0 -9966.5506 -1696.6753 26235.877 Loop time of 0.119803 on 1 procs for 3 steps with 2384 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9966.29512505 -9966.55040464 -9966.55064003 Force two-norm initial, final = 193.318 0.44073 Force max component initial, final = 137.446 0.0575767 Final line search alpha, max atom move = 0.000294371 1.69489e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11744 | 0.11744 | 0.11744 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001736 | | | 1.45 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14661 ave 14661 max 14661 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: 906848 ave 906848 max 906848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906848 Ave neighs/atom = 380.389 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 11.99 | 11.99 | 11.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9966.5506 0 -9966.5506 -1696.6753 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14671 ave 14671 max 14671 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: 907740 ave 907740 max 907740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907740 Ave neighs/atom = 380.763 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) = 11.99 | 11.99 | 11.99 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 -9966.5506 -9966.5506 24.89847 122.19733 8.6230561 -1696.6753 -1696.6753 -3.5099653 -5086.1266 -0.38918252 2.3781778 1013.6868 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 453870 ave 453870 max 453870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 907740 ave 907740 max 907740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907740 Ave neighs/atom = 380.763 Neighbor list builds = 0 Dangerous builds = 0 2384 -9966.55064002679 eV 2.37817781647065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01