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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -65.9581 0) to (65.9541 65.9581 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72432 5.72432 4.05153 Created 1061 atoms create_atoms CPU = 0.000452995 secs 1061 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72432 5.72432 4.05153 Created 1061 atoms create_atoms CPU = 0.000336885 secs 1061 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2092 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.634 | 5.634 | 5.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6970.2204 0 -6970.2204 3858.8853 380 0 -7020.1857 0 -7020.1857 -9599.1218 Loop time of 4.25637 on 1 procs for 380 steps with 2092 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 = -6970.22042331 -7020.18569897 -7020.18569897 Force two-norm initial, final = 57.8662 7.63601e-07 Force max component initial, final = 12.4903 1.61436e-07 Final line search alpha, max atom move = 1 1.61436e-07 Iterations, force evaluations = 380 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1377 | 4.1377 | 4.1377 | 0.0 | 97.21 Neigh | 0.03796 | 0.03796 | 0.03796 | 0.0 | 0.89 Comm | 0.048914 | 0.048914 | 0.048914 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03182 | | | 0.75 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373 ave 12373 max 12373 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: 279168 ave 279168 max 279168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279168 Ave neighs/atom = 133.446 Neighbor list builds = 6 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.635 | 5.635 | 5.635 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380 0 -7020.1857 0 -7020.1857 -9599.1218 35249.952 1380 0 -7020.6812 0 -7020.6812 -4454.2371 35060.515 Loop time of 12.9506 on 1 procs for 1000 steps with 2092 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 = -7020.18569897 -7020.68115508 -7020.68115515 Force two-norm initial, final = 185.522 0.0637926 Force max component initial, final = 170.851 0.056515 Final line search alpha, max atom move = 0.0429218 0.00242573 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.348 | 12.348 | 12.348 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 1.00 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4737 | | | 3.66 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373 ave 12373 max 12373 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: 279320 ave 279320 max 279320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279320 Ave neighs/atom = 133.518 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.773 | 5.773 | 5.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7020.6812 0 -7020.6812 -4454.2371 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12363 ave 12363 max 12363 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: 279352 ave 279352 max 279352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279352 Ave neighs/atom = 133.533 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) = 5.773 | 5.773 | 5.773 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 -7020.6812 -7020.6812 66.000009 131.91624 4.026948 -4454.2371 -4454.2371 1.0972856 -13366.376 2.5669247 2.6517054 182.80525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12363 ave 12363 max 12363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139676 ave 139676 max 139676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279352 ave 279352 max 279352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279352 Ave neighs/atom = 133.533 Neighbor list builds = 0 Dangerous builds = 0 2092 -7020.68115512772 eV 2.651705361506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17