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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -35.2118 0) to (17.6042 35.2118 3.45246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0625 4.0625 3.45246 Created 209 atoms create_atoms CPU = 0.000137091 secs 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0625 4.0625 3.45246 Created 209 atoms create_atoms CPU = 4.60148e-05 secs 209 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 411 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1835.8605 0 -1835.8605 -4348.968 20 0 -1842.0056 0 -1842.0056 -14135.85 Loop time of 0.0540679 on 1 procs for 20 steps with 411 atoms 111.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1835.8604628 -1842.00394123 -1842.00563743 Force two-norm initial, final = 18.3296 0.122719 Force max component initial, final = 7.07893 0.0412803 Final line search alpha, max atom move = 1 0.0412803 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05282 | 0.05282 | 0.05282 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004005 | | | 0.74 Nlocal: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 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: 81492 ave 81492 max 81492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81492 Ave neighs/atom = 198.277 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -1842.0056 0 -1842.0056 -14135.85 4280.1942 23 0 -1842.0948 0 -1842.0948 1466.5663 4263.7284 Loop time of 0.00771999 on 1 procs for 3 steps with 411 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1842.00563743 -1842.09416388 -1842.09477485 Force two-norm initial, final = 65.4771 2.14641 Force max component initial, final = 50.4648 2.13525 Final line search alpha, max atom move = 0.000215645 0.000460456 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073111 | 0.0073111 | 0.0073111 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002961 | | | 3.84 Nlocal: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 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: 81588 ave 81588 max 81588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81588 Ave neighs/atom = 198.511 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1842.0948 0 -1842.0948 1466.5663 Loop time of 1.19209e-06 on 1 procs for 0 steps with 411 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 | | 1.192e-06 | | |100.00 Nlocal: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 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: 81614 ave 81614 max 81614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81614 Ave neighs/atom = 198.574 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) = 4.628 | 4.628 | 4.628 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 -1842.0948 -1842.0948 17.576199 70.423634 3.4446582 1466.5663 1466.5663 801.08498 3650.0529 -51.43886 2.1802797 238.28019 Loop time of 1.90735e-06 on 1 procs for 0 steps with 411 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 | | 1.907e-06 | | |100.00 Nlocal: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40807 ave 40807 max 40807 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81614 ave 81614 max 81614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81614 Ave neighs/atom = 198.574 Neighbor list builds = 0 Dangerous builds = 0 411 -1842.09477485377 eV 2.18027968094841 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00