LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -52.1838 0) to (36.897 52.1838 5.16661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78776 4.60413 5.16661 Created 822 atoms create_atoms CPU = 0.00139284 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78776 4.60413 5.16661 Created 822 atoms create_atoms CPU = 0.00115013 secs 822 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 24 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1616 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.961 | 5.961 | 5.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5215.4305 0 -5215.4305 1628.0784 178 0 -5265.9423 0 -5265.9423 -12667.666 Loop time of 2.86693 on 1 procs for 178 steps with 1616 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5215.43045909 -5265.93707878 -5265.94230301 Force two-norm initial, final = 32.5551 0.276874 Force max component initial, final = 5.54618 0.0231611 Final line search alpha, max atom move = 1 0.0231611 Iterations, force evaluations = 178 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7703 | 2.7703 | 2.7703 | 0.0 | 96.63 Neigh | 0.053197 | 0.053197 | 0.053197 | 0.0 | 1.86 Comm | 0.026923 | 0.026923 | 0.026923 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01646 | | | 0.57 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10254 ave 10254 max 10254 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: 361220 ave 361220 max 361220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361220 Ave neighs/atom = 223.527 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.965 | 5.965 | 5.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178 0 -5265.9423 0 -5265.9423 -12667.666 19895.84 185 0 -5266.7388 0 -5266.7388 -1053.6772 19705.677 Loop time of 0.091701 on 1 procs for 7 steps with 1616 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5265.94230301 -5266.73839326 -5266.7387843 Force two-norm initial, final = 228.539 0.761562 Force max component initial, final = 193.464 0.566039 Final line search alpha, max atom move = 0.000218022 0.000123409 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088254 | 0.088254 | 0.088254 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00262 | | | 2.86 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 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: 361746 ave 361746 max 361746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361746 Ave neighs/atom = 223.853 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5266.7388 0 -5266.7388 -1053.6772 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1616 atoms 157.3% 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10432 ave 10432 max 10432 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: 362868 ave 362868 max 362868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362868 Ave neighs/atom = 224.547 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) = 6.104 | 6.104 | 6.104 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 -5266.7388 -5266.7388 36.669466 104.36769 5.1489742 -1053.6772 -1053.6772 15.105974 -3222.0024 45.864882 2.4010497 1085.0999 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1616 atoms 139.8% 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10432 ave 10432 max 10432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181434 ave 181434 max 181434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362868 ave 362868 max 362868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362868 Ave neighs/atom = 224.547 Neighbor list builds = 0 Dangerous builds = 0 1616 -5266.73878429682 eV 2.40104969629588 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03