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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -31.6958 0) to (15.8463 31.6958 3.16926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43696 4.43696 3.16926 Created 101 atoms create_atoms CPU = 0.000170946 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43696 4.43696 3.16926 Created 101 atoms create_atoms CPU = 4.1008e-05 secs 101 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 20 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 199 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2124.0379 0 -2124.0379 23883.57 79 0 -2149.5582 0 -2149.5582 -4937.0519 Loop time of 5.3765 on 1 procs for 79 steps with 199 atoms 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2124.03785425 -2149.55634232 -2149.55819795 Force two-norm initial, final = 45.3583 0.153446 Force max component initial, final = 20.4475 0.0433726 Final line search alpha, max atom move = 1 0.0433726 Iterations, force evaluations = 79 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3725 | 5.3725 | 5.3725 | 0.0 | 99.92 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.02 Comm | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00106 | | | 0.02 Nlocal: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2041 ave 2041 max 2041 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: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12868 Ave neighs/atom = 64.6633 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2149.5582 0 -2149.5582 -4937.0519 3183.5847 81 0 -2149.5753 0 -2149.5753 1260.0926 3176.0429 Loop time of 0.149679 on 1 procs for 2 steps with 199 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2149.55819795 -2149.57396871 -2149.57533882 Force two-norm initial, final = 20.0838 0.840441 Force max component initial, final = 16.3233 0.736551 Final line search alpha, max atom move = 0.000199291 0.000146788 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14946 | 0.14946 | 0.14946 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000164 | | | 0.11 Nlocal: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2040 ave 2040 max 2040 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: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12864 Ave neighs/atom = 64.6432 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2149.5753 0 -2149.5753 1260.0926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 199 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: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2040 ave 2040 max 2040 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: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12868 Ave neighs/atom = 64.6633 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) = 4.533 | 4.533 | 4.533 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 -2149.5753 -2149.5753 15.831491 63.391508 3.1647065 1260.0926 1260.0926 371.21119 3596.8649 -187.79831 2.4754149 107.03854 Loop time of 9.53674e-07 on 1 procs for 0 steps with 199 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: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2040 ave 2040 max 2040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6434 ave 6434 max 6434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12868 Ave neighs/atom = 64.6633 Neighbor list builds = 0 Dangerous builds = 0 199 -1084.00880580112 eV 2.47541492689914 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05