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 = 4.05 4.05 4.05 Created orthogonal box = (0 -72.904 0) to (51.5481 72.904 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1298 atoms create_atoms CPU = 0.000984907 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1298 atoms create_atoms CPU = 0.000862122 secs 1298 atoms in group lower Displacing atoms ... 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2566 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8594.4332 0 -8594.4332 -1891.6547 41 0 -8606.2536 0 -8606.2536 -4319.1431 Loop time of 0.685336 on 1 procs for 41 steps with 2566 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8594.43320912 -8606.24607401 -8606.25362366 Force two-norm initial, final = 9.43759 0.198764 Force max component initial, final = 2.07981 0.0235533 Final line search alpha, max atom move = 1 0.0235533 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67529 | 0.67529 | 0.67529 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059748 | 0.0059748 | 0.0059748 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004066 | | | 0.59 Nlocal: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12714 ave 12714 max 12714 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: 446124 ave 446124 max 446124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446124 Ave neighs/atom = 173.86 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -8606.2536 0 -8606.2536 -4319.1431 43049.108 44 0 -8606.4552 0 -8606.4552 -1093.6258 42871.815 Loop time of 0.0421379 on 1 procs for 3 steps with 2566 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8606.25362366 -8606.45216173 -8606.45522607 Force two-norm initial, final = 137.999 4.53589 Force max component initial, final = 104.875 4.23446 Final line search alpha, max atom move = 6.59315e-05 0.000279184 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040795 | 0.040795 | 0.040795 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009847 | | | 2.34 Nlocal: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12794 ave 12794 max 12794 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: 446104 ave 446104 max 446104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446104 Ave neighs/atom = 173.852 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.672 | 6.672 | 6.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8606.4552 0 -8606.4552 -1093.6258 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2566 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: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12810 ave 12810 max 12810 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: 446360 ave 446360 max 446360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446360 Ave neighs/atom = 173.952 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) = 6.672 | 6.672 | 6.672 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 -8606.4552 -8606.4552 51.426732 145.8081 5.717436 -1093.6258 -1093.6258 -60.065861 -3378.7789 157.96748 2.6480489 1286.085 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2566 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: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12810 ave 12810 max 12810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223180 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446360 ave 446360 max 446360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446360 Ave neighs/atom = 173.952 Neighbor list builds = 0 Dangerous builds = 0 2566 -8581.13136813335 eV 2.64804893230899 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00