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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -51.8862 0) to (36.6868 51.8862 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47564 5.03343 4.48201 Created 538 atoms create_atoms CPU = 0.000847101 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47564 5.03343 4.48201 Created 538 atoms create_atoms CPU = 0.00069499 secs 538 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 32 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1068 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11488.492 0 -11488.492 9165.199 20 0 -11557.448 0 -11557.448 -3510.2434 Loop time of 6.7418 on 1 procs for 20 steps with 1068 atoms 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11488.4919213 -11557.4394426 -11557.4480173 Force two-norm initial, final = 77.8061 0.330968 Force max component initial, final = 17.7728 0.0650612 Final line search alpha, max atom move = 0.504603 0.0328301 Iterations, force evaluations = 20 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7374 | 6.7374 | 6.7374 | 0.0 | 99.94 Neigh | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.03 Comm | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000998 | | | 0.01 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5484 ave 5484 max 5484 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: 68576 ave 68576 max 68576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68576 Ave neighs/atom = 64.2097 Neighbor list builds = 1 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -11557.448 0 -11557.448 -3510.2434 17063.35 22 0 -11557.493 0 -11557.493 253.4037 17038.397 Loop time of 1.12069 on 1 procs for 2 steps with 1068 atoms 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11557.4480173 -11557.4892457 -11557.4934147 Force two-norm initial, final = 70.0964 2.51448 Force max component initial, final = 61.7148 1.92105 Final line search alpha, max atom move = 9.22894e-05 0.000177293 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004392 | | | 0.04 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5484 ave 5484 max 5484 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: 68568 ave 68568 max 68568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68568 Ave neighs/atom = 64.2022 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.741 | 4.741 | 4.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11557.493 0 -11557.493 253.4037 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1068 atoms 104.9% 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5484 ave 5484 max 5484 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: 68572 ave 68572 max 68572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68572 Ave neighs/atom = 64.206 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) = 4.741 | 4.741 | 4.741 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 -11557.493 -11557.493 36.636207 103.77233 4.4816367 253.4037 253.4037 -180.39371 1089.8249 -149.22011 2.4133475 552.87206 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1068 atoms 314.6% 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5484 ave 5484 max 5484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34286 ave 34286 max 34286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68572 ave 68572 max 68572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68572 Ave neighs/atom = 64.206 Neighbor list builds = 0 Dangerous builds = 0 1068 -5838.77453399231 eV 2.41334751370079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08