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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -34.7366 0) to (42.5394 34.7366 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.41411 5.05211 5.40796 Created 1325 atoms create_atoms CPU = 0.000480175 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.41411 5.05211 5.40796 Created 1325 atoms create_atoms CPU = 0.00050211 secs 1325 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 12 19 3 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 2592 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9816.1964 0 -9816.1964 37727.665 478 0 -10174.351 0 -10174.351 293682.67 Loop time of 14.8782 on 1 procs for 478 steps with 2592 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 = -9816.19642144 -10174.3409485 -10174.3507463 Force two-norm initial, final = 235.606 0.633113 Force max component initial, final = 33.523 0.064975 Final line search alpha, max atom move = 0.859686 0.0558581 Iterations, force evaluations = 478 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.697 | 14.697 | 14.697 | 0.0 | 98.78 Neigh | 0.071201 | 0.071201 | 0.071201 | 0.0 | 0.48 Comm | 0.057838 | 0.057838 | 0.057838 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0521 | | | 0.35 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 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: 492068 ave 492068 max 492068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492068 Ave neighs/atom = 189.841 Neighbor list builds = 5 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 : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 478 0 -10174.351 0 -10174.351 293682.67 23973.611 621 0 -10325.35 0 -10325.35 51723.155 26289.152 Loop time of 2.21385 on 1 procs for 143 steps with 2592 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10174.3507463 -10325.3402405 -10325.3498722 Force two-norm initial, final = 5830.31 20.4574 Force max component initial, final = 4938.6 13.4781 Final line search alpha, max atom move = 0.000121271 0.00163451 Iterations, force evaluations = 143 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1449 | 2.1449 | 2.1449 | 0.0 | 96.89 Neigh | 0.023433 | 0.023433 | 0.023433 | 0.0 | 1.06 Comm | 0.0086143 | 0.0086143 | 0.0086143 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03687 | | | 1.67 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9285 ave 9285 max 9285 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: 454108 ave 454108 max 454108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454108 Ave neighs/atom = 175.196 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 13 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.68 | 6.68 | 6.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10325.35 0 -10325.35 51723.155 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190 ave 9190 max 9190 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: 445644 ave 445644 max 445644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445644 Ave neighs/atom = 171.931 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) = 6.68 | 6.68 | 6.68 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 -10325.35 -10325.35 45.422316 69.47317 8.3308667 51723.155 51723.155 -877.08439 156705.81 -659.25805 2.246652 6515.8397 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2592 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 | | 2.146e-06 | | |100.00 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222822 ave 222822 max 222822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445644 ave 445644 max 445644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445644 Ave neighs/atom = 171.931 Neighbor list builds = 0 Dangerous builds = 0 2592 -10325.3498722486 eV 2.24665196459626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17