LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -60.6822 0) to (60.6782 60.6822 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21667 5.21667 4.08165 Created 885 atoms create_atoms CPU = 0.000370026 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21667 5.21667 4.08165 Created 885 atoms create_atoms CPU = 0.000243902 secs 885 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 11 21 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1748 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6229.4805 0 -6229.4805 -1218.8306 245 0 -6244.4977 0 -6244.4977 -5620.3921 Loop time of 9.60837 on 1 procs for 245 steps with 1748 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6229.48053245 -6244.49769821 -6244.49769821 Force two-norm initial, final = 13.3976 4.25141e-06 Force max component initial, final = 2.59664 1.09719e-06 Final line search alpha, max atom move = 1 1.09719e-06 Iterations, force evaluations = 245 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4897 | 9.4897 | 9.4897 | 0.0 | 98.76 Neigh | 0.048554 | 0.048554 | 0.048554 | 0.0 | 0.51 Comm | 0.049292 | 0.049292 | 0.049292 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02085 | | | 0.22 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18769 ave 18769 max 18769 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: 743368 ave 743368 max 743368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743368 Ave neighs/atom = 425.268 Neighbor list builds = 3 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 : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245 0 -6244.4977 0 -6244.4977 -5620.3921 30058.018 1245 0 -6244.7522 0 -6244.7522 -862.26569 29903.234 Loop time of 41.8071 on 1 procs for 1000 steps with 1748 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6244.49769821 -6244.75219305 -6244.75219344 Force two-norm initial, final = 138.532 0.0513427 Force max component initial, final = 100.69 0.0487502 Final line search alpha, max atom move = 0.0130721 0.000637265 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.031 | 41.031 | 41.031 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19039 | 0.19039 | 0.19039 | 0.0 | 0.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5859 | | | 1.40 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18762 ave 18762 max 18762 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: 743260 ave 743260 max 743260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743260 Ave neighs/atom = 425.206 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6244.7522 0 -6244.7522 -862.26569 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18783 ave 18783 max 18783 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: 743800 ave 743800 max 743800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743800 Ave neighs/atom = 425.515 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11 | 11 | 11 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 -6244.7522 -6244.7522 60.5465 121.36449 4.0694666 -862.26569 -862.26569 -2.6063048 -2583.8759 -0.31487421 2.5210682 1049.7599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18783 ave 18783 max 18783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 371900 ave 371900 max 371900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743800 ave 743800 max 743800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743800 Ave neighs/atom = 425.515 Neighbor list builds = 0 Dangerous builds = 0 1748 -6244.75219344329 eV 2.52106822173674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:51