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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -56.9951 0) to (13.4329 56.9951 5.72782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10588 6.90801 5.72782 Created 266 atoms create_atoms CPU = 0.000390053 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10588 6.90801 5.72782 Created 266 atoms create_atoms CPU = 0.000243187 secs 266 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 4 28 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 524 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 4 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1867.6801 0 -1867.6801 1086.052 54 0 -1873.3876 0 -1873.3876 -98.517934 Loop time of 0.201053 on 1 procs for 54 steps with 524 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1867.68008392 -1873.38612175 -1873.38758295 Force two-norm initial, final = 9.46992 0.0773383 Force max component initial, final = 3.79346 0.00720121 Final line search alpha, max atom move = 1 0.00720121 Iterations, force evaluations = 54 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19436 | 0.19436 | 0.19436 | 0.0 | 96.67 Neigh | 0.002224 | 0.002224 | 0.002224 | 0.0 | 1.11 Comm | 0.0029576 | 0.0029576 | 0.0029576 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001509 | | | 0.75 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4589 ave 4589 max 4589 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: 73216 ave 73216 max 73216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73216 Ave neighs/atom = 139.725 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1873.3876 0 -1873.3876 -98.517934 8770.5738 56 0 -1873.3916 0 -1873.3916 412.58696 8764.7675 Loop time of 0.0110478 on 1 procs for 2 steps with 524 atoms 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1873.38758295 -1873.39107839 -1873.39162651 Force two-norm initial, final = 5.90636 0.0853057 Force max component initial, final = 5.87561 0.0283348 Final line search alpha, max atom move = 0.000382698 1.08437e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010532 | 0.010532 | 0.010532 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003796 | | | 3.44 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4589 ave 4589 max 4589 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: 73184 ave 73184 max 73184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73184 Ave neighs/atom = 139.664 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 4 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 4.678 | 4.678 | 4.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1873.3916 0 -1873.3916 412.58696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4589 ave 4589 max 4589 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: 73192 ave 73192 max 73192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73192 Ave neighs/atom = 139.679 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) = 4.678 | 4.678 | 4.678 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 -1873.3916 -1873.3916 13.4413 113.99029 5.7204643 412.58696 412.58696 -4.3149733 1247.2487 -5.1728824 2.6276219 372.34664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4589 ave 4589 max 4589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36596 ave 36596 max 36596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73192 ave 73192 max 73192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73192 Ave neighs/atom = 139.679 Neighbor list builds = 0 Dangerous builds = 0 524 -1873.39112678896 eV 2.62762188263166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00