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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -54.1155 0) to (27.0562 54.1155 3.16669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07696 4.07696 3.16669 Created 293 atoms create_atoms CPU = 0.000166893 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07696 4.07696 3.16669 Created 293 atoms create_atoms CPU = 5.88894e-05 secs 293 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 580 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 42.457859 0 42.457859 405.78306 206 0 21.927538 0 21.927538 -4847.917 Loop time of 69.8579 on 1 procs for 206 steps with 580 atoms 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 42.4578589917 21.9275569507 21.9275379112 Force two-norm initial, final = 26.481 0.014431 Force max component initial, final = 8.16899 0.00287683 Final line search alpha, max atom move = 1 0.00287683 Iterations, force evaluations = 206 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.837 | 69.837 | 69.837 | 0.0 | 99.97 Neigh | 0.0026588 | 0.0026588 | 0.0026588 | 0.0 | 0.00 Comm | 0.01193 | 0.01193 | 0.01193 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006153 | | | 0.01 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 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: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 64.3103 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206 0 21.927538 0 21.927538 -4847.917 9273.0678 210 0 21.891338 0 21.891338 165.63869 9254.8059 Loop time of 1.38925 on 1 procs for 4 steps with 580 atoms 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 21.9275379112 21.8913382178 21.8913379384 Force two-norm initial, final = 48.4375 0.117009 Force max component initial, final = 40.4826 0.0961048 Final line search alpha, max atom move = 0.0386406 0.00371355 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3884 | 1.3884 | 1.3884 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006037 | | | 0.04 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 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: 37312 ave 37312 max 37312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37312 Ave neighs/atom = 64.331 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 21.891338 0 21.891338 165.63869 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 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: 37312 ave 37312 max 37312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37312 Ave neighs/atom = 64.331 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) = 4.637 | 4.637 | 4.637 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 21.891338 21.891338 27.041935 108.23106 3.162115 165.63869 165.63869 7.3950511 472.90754 16.613489 2.4905974 361.50007 Loop time of 1.90735e-06 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18656 ave 18656 max 18656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37312 ave 37312 max 37312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37312 Ave neighs/atom = 64.331 Neighbor list builds = 0 Dangerous builds = 0 580 -3966.79622309708 eV 2.49059741144361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:12