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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -53.4957 0) to (32.7568 53.4957 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95578 6.07859 6.58436 Created 1070 atoms create_atoms CPU = 0.000479221 secs 1070 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95578 6.07859 6.58436 Created 1070 atoms create_atoms CPU = 0.000336885 secs 1070 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 29 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 2088 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.569 | 5.569 | 5.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6960.4694 0 -6960.4694 3093.1766 37 0 -7008.4634 0 -7008.4634 -6945.6473 Loop time of 0.269785 on 1 procs for 37 steps with 2088 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6960.4694273 -7008.45903713 -7008.4634421 Force two-norm initial, final = 34.402 0.129789 Force max component initial, final = 3.71197 0.00844149 Final line search alpha, max atom move = 1 0.00844149 Iterations, force evaluations = 37 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26442 | 0.26442 | 0.26442 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024834 | 0.0024834 | 0.0024834 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002877 | | | 1.07 Nlocal: 2088 ave 2088 max 2088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 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: 274028 ave 274028 max 274028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274028 Ave neighs/atom = 131.239 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -7008.4634 0 -7008.4634 -6945.6473 34614.253 41 0 -7008.77 0 -7008.77 -2468.1572 34420.354 Loop time of 0.0305719 on 1 procs for 4 steps with 2088 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7008.4634421 -7008.7671204 -7008.7699739 Force two-norm initial, final = 153.663 5.50147 Force max component initial, final = 120.629 5.49303 Final line search alpha, max atom move = 7.83583e-05 0.000430424 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029171 | 0.029171 | 0.029171 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001148 | | | 3.75 Nlocal: 2088 ave 2088 max 2088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6780 ave 6780 max 6780 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: 227854 ave 227854 max 227854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227854 Ave neighs/atom = 109.125 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7008.77 0 -7008.77 -2468.1572 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2088 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: 2088 ave 2088 max 2088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 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: 241506 ave 241506 max 241506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241506 Ave neighs/atom = 115.664 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) = 5.706 | 5.706 | 5.706 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 -7008.77 -7008.77 32.685901 106.99131 9.8425216 -2468.1572 -2468.1572 255.13259 -7647.4055 -12.198843 2.7360953 917.98047 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2088 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: 2088 ave 2088 max 2088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120753 ave 120753 max 120753 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241506 ave 241506 max 241506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241506 Ave neighs/atom = 115.664 Neighbor list builds = 0 Dangerous builds = 0 2088 -7008.76997389551 eV 2.73609529650292 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00