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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -55.7262 0) to (27.8613 55.7262 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 0.000185013 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 8.79765e-05 secs 466 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 31 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 926 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.994 | 4.994 | 4.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3653.6624 0 -3653.6624 14570.853 185 0 -3699.6326 0 -3699.6326 -1999.4841 Loop time of 0.927665 on 1 procs for 185 steps with 926 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3653.66235664 -3699.62943318 -3699.63264069 Force two-norm initial, final = 40.5753 0.188272 Force max component initial, final = 10.1307 0.0415725 Final line search alpha, max atom move = 1 0.0415725 Iterations, force evaluations = 185 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89963 | 0.89963 | 0.89963 | 0.0 | 96.98 Neigh | 0.007226 | 0.007226 | 0.007226 | 0.0 | 0.78 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007495 | | | 0.81 Nlocal: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 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: 126886 ave 126886 max 126886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126886 Ave neighs/atom = 137.026 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 : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.994 | 4.994 | 4.994 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185 0 -3699.6326 0 -3699.6326 -1999.4841 11359.979 230 0 -3707.1198 0 -3707.1198 -9912.4242 11422.883 Loop time of 0.170423 on 1 procs for 45 steps with 926 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3699.63264069 -3707.11893535 -3707.11979718 Force two-norm initial, final = 292.564 4.00979 Force max component initial, final = 264.19 3.12184 Final line search alpha, max atom move = 0.000611851 0.0019101 Iterations, force evaluations = 45 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16097 | 0.16097 | 0.16097 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007331 | | | 4.30 Nlocal: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 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: 127088 ave 127088 max 127088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127088 Ave neighs/atom = 137.244 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3707.1198 0 -3707.1198 -9912.4242 Loop time of 9.53674e-07 on 1 procs for 0 steps with 926 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: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 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: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 138.81 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) = 5.133 | 5.133 | 5.133 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 -3707.1198 -3707.1198 26.994773 111.45242 3.7967022 -9912.4242 -9912.4242 -158.49702 -29124.348 -454.42783 2.2606161 596.9184 Loop time of 2.14577e-06 on 1 procs for 0 steps with 926 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: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64269 ave 64269 max 64269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 138.81 Neighbor list builds = 0 Dangerous builds = 0 926 -3707.11979718281 eV 2.26061611347833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01