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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -36.8821 0) to (45.1668 36.8821 8.61298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74851 5.36415 5.74198 Created 1325 atoms create_atoms CPU = 0.000447035 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74851 5.36415 5.74198 Created 1325 atoms create_atoms CPU = 0.000331879 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 11 17 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 2598 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 7.365 | 7.365 | 7.365 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12515.223 0 -12515.223 8893.2636 62 0 -12603.996 0 -12603.996 -19325.464 Loop time of 1.76807 on 1 procs for 62 steps with 2598 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 = -12515.2226222 -12603.9839805 -12603.9956173 Force two-norm initial, final = 116.934 0.401031 Force max component initial, final = 23.2222 0.0593184 Final line search alpha, max atom move = 1 0.0593184 Iterations, force evaluations = 62 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 97.03 Neigh | 0.03619 | 0.03619 | 0.03619 | 0.0 | 2.05 Comm | 0.0093868 | 0.0093868 | 0.0093868 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006901 | | | 0.39 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11252 ave 11252 max 11252 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: 656114 ave 656114 max 656114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656114 Ave neighs/atom = 252.546 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.365 | 7.365 | 7.365 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -12603.996 0 -12603.996 -19325.464 28695.791 68 0 -12605.208 0 -12605.208 -5940.083 28467.404 Loop time of 0.151435 on 1 procs for 6 steps with 2598 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12603.9956173 -12605.2058673 -12605.2082122 Force two-norm initial, final = 409.332 0.832116 Force max component initial, final = 336.299 0.433375 Final line search alpha, max atom move = 0.000102243 4.43098e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14867 | 0.14867 | 0.14867 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002196 | | | 1.45 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11265 ave 11265 max 11265 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: 657108 ave 657108 max 657108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657108 Ave neighs/atom = 252.928 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 7.503 | 7.503 | 7.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12605.208 0 -12605.208 -5940.083 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11277 ave 11277 max 11277 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: 663510 ave 663510 max 663510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663510 Ave neighs/atom = 255.393 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) = 7.503 | 7.503 | 7.503 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 -12605.208 -12605.208 44.929702 73.764154 8.5895213 -5940.083 -5940.083 24.262777 -17867.45 22.93788 2.2781733 1609.0168 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11277 ave 11277 max 11277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331755 ave 331755 max 331755 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663510 ave 663510 max 663510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663510 Ave neighs/atom = 255.393 Neighbor list builds = 0 Dangerous builds = 0 2598 -12605.2082122199 eV 2.27817327619774 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02