LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -51.7756 0) to (18.3042 51.7756 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74553 5.75245 4.98177 Created 434 atoms create_atoms CPU = 0.00110197 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74553 5.75245 4.98177 Created 434 atoms create_atoms CPU = 0.000844002 secs 434 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 18 1 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.703 | 6.703 | 6.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3560.8769 0 -3560.8769 10825.437 62 0 -3607.8674 0 -3607.8674 -9503.2668 Loop time of 2.29829 on 1 procs for 62 steps with 856 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.87686192 -3607.86438483 -3607.86740379 Force two-norm initial, final = 58.4758 0.232682 Force max component initial, final = 17.2831 0.0315593 Final line search alpha, max atom move = 1 0.0315593 Iterations, force evaluations = 62 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 98.44 Neigh | 0.018351 | 0.018351 | 0.018351 | 0.0 | 0.80 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004286 | | | 0.19 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 530708 ave 530708 max 530708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530708 Ave neighs/atom = 619.986 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.703 | 6.703 | 6.703 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -3607.8674 0 -3607.8674 -9503.2668 9442.5438 70 0 -3608.1706 0 -3608.1706 -760.217 9397.0343 Loop time of 0.210261 on 1 procs for 8 steps with 856 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3607.86740379 -3608.17048438 -3608.17055143 Force two-norm initial, final = 90.6841 0.790083 Force max component initial, final = 89.6621 0.558526 Final line search alpha, max atom move = 0.00100944 0.0005638 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20622 | 0.20622 | 0.20622 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00296 | | | 1.41 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 530880 ave 530880 max 530880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530880 Ave neighs/atom = 620.187 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.841 | 6.841 | 6.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3608.1706 0 -3608.1706 -760.217 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 atoms 314.6% 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 531456 ave 531456 max 531456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531456 Ave neighs/atom = 620.86 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) = 6.841 | 6.841 | 6.841 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 -3608.1706 -3608.1706 18.174134 103.55117 4.9932361 -760.217 -760.217 61.098921 -2437.1968 95.446901 2.2508087 480.88949 Loop time of 1.90735e-06 on 1 procs for 0 steps with 856 atoms 157.3% 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265728 ave 265728 max 265728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531456 ave 531456 max 531456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531456 Ave neighs/atom = 620.86 Neighbor list builds = 0 Dangerous builds = 0 856 -3608.17055143002 eV 2.25080867795068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02