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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -48.7239 0) to (59.6694 48.7239 9.87654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72172 6.00656 6.58436 Created 1755 atoms create_atoms CPU = 0.000494957 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72172 6.00656 6.58436 Created 1755 atoms create_atoms CPU = 0.00041604 secs 1755 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 26 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11536.046 0 -11536.046 121.07204 65 0 -11587.198 0 -11587.198 -7569.119 Loop time of 0.95393 on 1 procs for 65 steps with 3456 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 = -11536.0461211 -11587.186689 -11587.1976542 Force two-norm initial, final = 35.0825 0.255454 Force max component initial, final = 5.92648 0.0460153 Final line search alpha, max atom move = 1 0.0460153 Iterations, force evaluations = 65 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91218 | 0.91218 | 0.91218 | 0.0 | 95.62 Neigh | 0.026523 | 0.026523 | 0.026523 | 0.0 | 2.78 Comm | 0.0069144 | 0.0069144 | 0.0069144 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008312 | | | 0.87 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 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: 375632 ave 375632 max 375632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375632 Ave neighs/atom = 108.69 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -11587.198 0 -11587.198 -7569.119 57428.605 70 0 -11588.099 0 -11588.099 -1672.4248 57002.268 Loop time of 0.070894 on 1 procs for 5 steps with 3456 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11587.1976542 -11588.0991545 -11588.0993272 Force two-norm initial, final = 340.572 0.332016 Force max component initial, final = 250.585 0.0634333 Final line search alpha, max atom move = 0.000472081 2.99457e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068295 | 0.068295 | 0.068295 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002153 | | | 3.04 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9415 ave 9415 max 9415 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: 375708 ave 375708 max 375708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375708 Ave neighs/atom = 108.712 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.68 | 6.68 | 6.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11588.099 0 -11588.099 -1672.4248 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 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: 406120 ave 406120 max 406120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406120 Ave neighs/atom = 117.512 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) = 6.68 | 6.68 | 6.68 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 -11588.099 -11588.099 59.464687 97.44774 9.8369672 -1672.4248 -1672.4248 -1.1433066 -5016.4922 0.36114082 2.5913308 2281.2614 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203060 ave 203060 max 203060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406120 ave 406120 max 406120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406120 Ave neighs/atom = 117.512 Neighbor list builds = 0 Dangerous builds = 0 3456 -11588.0993271509 eV 2.591330799224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01