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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -58.2788 0) to (35.6861 58.2788 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75582 5.63953 6.04285 Created 1492 atoms create_atoms CPU = 0.000426054 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75582 5.63953 6.04285 Created 1492 atoms create_atoms CPU = 0.000393152 secs 1492 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 10 30 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2958 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11673.192 0 -11673.192 14077.567 510 0 -11927.376 0 -11927.376 -74225.681 Loop time of 14.5096 on 1 procs for 510 steps with 2958 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11673.1922975 -11927.3648337 -11927.3764285 Force two-norm initial, final = 138.644 0.340884 Force max component initial, final = 23.2972 0.0704837 Final line search alpha, max atom move = 1 0.0704837 Iterations, force evaluations = 510 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.15 | 14.15 | 14.15 | 0.0 | 97.52 Neigh | 0.23334 | 0.23334 | 0.23334 | 0.0 | 1.61 Comm | 0.064886 | 0.064886 | 0.064886 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0613 | | | 0.42 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9974 ave 9974 max 9974 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: 460068 ave 460068 max 460068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460068 Ave neighs/atom = 155.533 Neighbor list builds = 17 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 : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press Volume 510 0 -11927.376 0 -11927.376 -74225.681 37702.759 541 0 -11962.408 0 -11962.408 -17575.635 36327.32 Loop time of 0.508525 on 1 procs for 31 steps with 2958 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11927.3764285 -11962.4071347 -11962.4080999 Force two-norm initial, final = 2350.01 10.4646 Force max component initial, final = 2058.13 6.87666 Final line search alpha, max atom move = 0.000246795 0.00169712 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48296 | 0.48296 | 0.48296 | 0.0 | 94.97 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 2.85 Comm | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008944 | | | 1.76 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10192 ave 10192 max 10192 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: 468300 ave 468300 max 468300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468300 Ave neighs/atom = 158.316 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.707 | 6.707 | 6.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11962.408 0 -11962.408 -17575.635 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2958 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 | | 1.907e-06 | | |100.00 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10183 ave 10183 max 10183 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: 468296 ave 468296 max 468296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468296 Ave neighs/atom = 158.315 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) = 6.707 | 6.707 | 6.707 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 -11962.408 -11962.408 34.613926 116.5577 9.0041256 -17575.635 -17575.635 294.17542 -53263.569 242.48785 2.2834038 9042.4091 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2958 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10183 ave 10183 max 10183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234148 ave 234148 max 234148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468296 ave 468296 max 468296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468296 Ave neighs/atom = 158.315 Neighbor list builds = 0 Dangerous builds = 0 2958 -11962.4080998585 eV 2.28340380962349 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15