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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -48.4535 0) to (13.1864 48.4535 8.63254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65133 5.38334 5.75503 Created 507 atoms create_atoms CPU = 0.000342131 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65133 5.38334 5.75503 Created 507 atoms create_atoms CPU = 0.000237942 secs 507 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 31 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1000 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.581 | 4.581 | 4.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4420.6425 0 -4420.6425 2157.1998 58 0 -4443.6536 0 -4443.6536 -1522.1988 Loop time of 0.176969 on 1 procs for 58 steps with 1000 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4420.64246056 -4443.64982015 -4443.65357654 Force two-norm initial, final = 24.9182 0.192188 Force max component initial, final = 4.79843 0.0290378 Final line search alpha, max atom move = 1 0.0290378 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16986 | 0.16986 | 0.16986 | 0.0 | 95.98 Neigh | 0.0021439 | 0.0021439 | 0.0021439 | 0.0 | 1.21 Comm | 0.0025837 | 0.0025837 | 0.0025837 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002383 | | | 1.35 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 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: 85746 ave 85746 max 85746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85746 Ave neighs/atom = 85.746 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4443.6536 0 -4443.6536 -1522.1988 11031.164 60 0 -4443.6605 0 -4443.6605 279.08236 11020.62 Loop time of 0.00776482 on 1 procs for 2 steps with 1000 atoms 128.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4443.65357654 -4443.66049378 -4443.66050095 Force two-norm initial, final = 20.5386 0.24918 Force max component initial, final = 15.0027 0.131988 Final line search alpha, max atom move = 0.00264818 0.00034953 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007303 | 0.007303 | 0.007303 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003576 | | | 4.61 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4555 ave 4555 max 4555 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: 85824 ave 85824 max 85824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85824 Ave neighs/atom = 85.824 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.723 | 4.723 | 4.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4443.6605 0 -4443.6605 279.08236 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4555 ave 4555 max 4555 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: 85824 ave 85824 max 85824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85824 Ave neighs/atom = 85.824 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) = 4.723 | 4.723 | 4.723 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 -4443.6605 -4443.6605 13.180575 96.907091 8.6281186 279.08236 279.08236 11.740265 806.32821 19.178622 2.2428242 357.35208 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1000 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 | | 2.146e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4555 ave 4555 max 4555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42912 ave 42912 max 42912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85824 ave 85824 max 85824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85824 Ave neighs/atom = 85.824 Neighbor list builds = 0 Dangerous builds = 0 1000 -4443.66050095125 eV 2.24282415029476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00