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 = 3.61503 3.61503 3.61503 Created orthogonal box = (0 -47.9625 0) to (29.3687 47.9625 8.85499) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33976 5.44987 5.90333 Created 1069 atoms create_atoms CPU = 0.000365973 secs 1069 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33976 5.44987 5.90333 Created 1069 atoms create_atoms CPU = 0.000254869 secs 1069 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 8 25 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 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 74 atoms, new total = 2064 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 6.003 | 6.003 | 6.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7247.0208 0 -7247.0208 -8168.0085 52 0 -7291.0683 0 -7291.0683 -28175.304 Loop time of 0.692846 on 1 procs for 52 steps with 2064 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7247.02079518 -7291.06331755 -7291.06831775 Force two-norm initial, final = 6.26626 0.177251 Force max component initial, final = 0.647718 0.0094566 Final line search alpha, max atom move = 1 0.0094566 Iterations, force evaluations = 52 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6763 | 0.6763 | 0.6763 | 0.0 | 97.61 Neigh | 0.0072842 | 0.0072842 | 0.0072842 | 0.0 | 1.05 Comm | 0.0048075 | 0.0048075 | 0.0048075 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004455 | | | 0.64 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8007 ave 8007 max 8007 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: 347850 ave 347850 max 347850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347850 Ave neighs/atom = 168.532 Neighbor list builds = 1 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.003 | 6.003 | 6.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -7291.0683 0 -7291.0683 -28175.304 24946.174 63 0 -7294.2954 0 -7294.2954 -6390.9311 24539.547 Loop time of 0.0906172 on 1 procs for 11 steps with 2064 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7291.06831775 -7294.2933294 -7294.29535207 Force two-norm initial, final = 543.795 0.411634 Force max component initial, final = 413.39 0.0363229 Final line search alpha, max atom move = 0.000102643 3.7283e-06 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087574 | 0.087574 | 0.087574 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002426 | | | 2.68 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8018 ave 8018 max 8018 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: 343734 ave 343734 max 343734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343734 Ave neighs/atom = 166.538 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 6.142 | 6.142 | 6.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7294.2954 0 -7294.2954 -6390.9311 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 348902 ave 348902 max 348902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348902 Ave neighs/atom = 169.042 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) = 6.142 | 6.142 | 6.142 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 -7294.2954 -7294.2954 29.077487 95.92493 8.7978829 -6390.9311 -6390.9311 -0.014437152 -19171.29 -1.4885385 2.441424 530.02927 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174451 ave 174451 max 174451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348902 ave 348902 max 348902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348902 Ave neighs/atom = 169.042 Neighbor list builds = 0 Dangerous builds = 0 2064 -7294.29535206938 eV 2.44142404302308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00