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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -44.5476 0) to (11.136 44.5476 3.52152) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45441 4.45441 3.52152 Created 162 atoms create_atoms CPU = 0.00014782 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45441 4.45441 3.52152 Created 162 atoms create_atoms CPU = 6.38962e-05 secs 162 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 30 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1808.6542 0 -1808.6542 -2639.1065 49 0 -1820.436 0 -1820.436 -18058.192 Loop time of 15.6278 on 1 procs for 49 steps with 316 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1808.65423994 -1820.43424547 -1820.43600189 Force two-norm initial, final = 25.0594 0.146495 Force max component initial, final = 8.90155 0.0378739 Final line search alpha, max atom move = 1 0.0378739 Iterations, force evaluations = 49 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.604 | 15.604 | 15.604 | 0.0 | 99.85 Neigh | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.00 Comm | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02103 | | | 0.13 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3047 ave 3047 max 3047 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: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 79.6582 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1820.436 0 -1820.436 -18058.192 3493.94 54 0 -1820.5687 0 -1820.5687 -3272.3599 3468.5467 Loop time of 1.47493 on 1 procs for 5 steps with 316 atoms 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1820.43600189 -1820.56866123 -1820.56871647 Force two-norm initial, final = 51.3361 0.161567 Force max component initial, final = 36.9676 0.0420274 Final line search alpha, max atom move = 0.00278746 0.00011715 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004604 | | | 0.03 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 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: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 78.4684 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1820.5687 0 -1820.5687 -3272.3599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 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: 25880 ave 25880 max 25880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25880 Ave neighs/atom = 81.8987 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) = 4.574 | 4.574 | 4.574 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 -1820.5687 -1820.5687 11.096941 89.095279 3.5082423 -3272.3599 -3272.3599 -19.344982 -9810.2835 12.548681 2.2339621 160.32746 Loop time of 2.14577e-06 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12940 ave 12940 max 12940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25880 ave 25880 max 25880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25880 Ave neighs/atom = 81.8987 Neighbor list builds = 0 Dangerous builds = 0 316 -906.202844115261 eV 2.23396214377725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17