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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -46.8354 0) to (27.0383 46.8354 6.25816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79393 5.57521 6.25816 Created 676 atoms create_atoms CPU = 0.000369072 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79393 5.57521 6.25816 Created 676 atoms create_atoms CPU = 0.000236988 secs 676 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 18 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.743 | 6.743 | 6.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4555.9739 0 -4555.9739 4382.2326 45 0 -4610.6827 0 -4610.6827 -10995.06 Loop time of 0.835387 on 1 procs for 45 steps with 1328 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4555.97393412 -4610.67852563 -4610.6827279 Force two-norm initial, final = 44.745 0.249958 Force max component initial, final = 8.63393 0.0182023 Final line search alpha, max atom move = 1 0.0182023 Iterations, force evaluations = 45 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81832 | 0.81832 | 0.81832 | 0.0 | 97.96 Neigh | 0.0089571 | 0.0089571 | 0.0089571 | 0.0 | 1.07 Comm | 0.0054998 | 0.0054998 | 0.0054998 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002608 | | | 0.31 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11201 ave 11201 max 11201 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: 505576 ave 505576 max 505576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505576 Ave neighs/atom = 380.705 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.743 | 6.743 | 6.743 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -4610.6827 0 -4610.6827 -10995.06 15850.03 48 0 -4610.7296 0 -4610.7296 -8068.4322 15813.322 Loop time of 0.0512159 on 1 procs for 3 steps with 1328 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4610.6827279 -4610.72905723 -4610.729575 Force two-norm initial, final = 51.4073 0.458068 Force max component initial, final = 46.8203 0.309525 Final line search alpha, max atom move = 0.000204897 6.34207e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05011 | 0.05011 | 0.05011 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007875 | | | 1.54 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11180 ave 11180 max 11180 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: 508184 ave 508184 max 508184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508184 Ave neighs/atom = 382.669 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.88 | 6.88 | 6.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4610.7296 0 -4610.7296 -8068.4322 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11188 ave 11188 max 11188 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: 508464 ave 508464 max 508464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508464 Ave neighs/atom = 382.88 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) = 6.88 | 6.88 | 6.88 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 -4610.7296 -4610.7296 26.986214 93.670731 6.2557193 -8068.4322 -8068.4322 31.30001 -24257.304 20.707913 2.3018283 817.71668 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11188 ave 11188 max 11188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254232 ave 254232 max 254232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508464 ave 508464 max 508464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508464 Ave neighs/atom = 382.88 Neighbor list builds = 0 Dangerous builds = 0 1328 -4610.72957500059 eV 2.30182829536754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01