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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -49.3274 0) to (16.4411 49.3274 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83563 4.83563 3.98756 Created 206 atoms create_atoms CPU = 0.000165939 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83563 4.83563 3.98756 Created 206 atoms create_atoms CPU = 4.98295e-05 secs 206 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 ghost atom cutoff = 8 binsize = 4, bins = 5 25 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 404 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 ghost atom cutoff = 8 binsize = 4, bins = 5 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1358.5101 0 -1358.5101 1542.6727 41 0 -1363.4214 0 -1363.4214 -4161.1347 Loop time of 0.078176 on 1 procs for 41 steps with 404 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1358.51009621 -1363.42026243 -1363.42141917 Force two-norm initial, final = 11.3629 0.077506 Force max component initial, final = 3.45083 0.0166086 Final line search alpha, max atom move = 1 0.0166086 Iterations, force evaluations = 41 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074454 | 0.074454 | 0.074454 | 0.0 | 95.24 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 1.52 Comm | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007708 | | | 0.99 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4667 ave 4667 max 4667 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: 55624 ave 55624 max 55624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55624 Ave neighs/atom = 137.683 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1363.4214 0 -1363.4214 -4161.1347 6467.7987 44 0 -1363.4556 0 -1363.4556 -341.31212 6440.9086 Loop time of 0.0076139 on 1 procs for 3 steps with 404 atoms 131.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1363.42141917 -1363.45526929 -1363.45563675 Force two-norm initial, final = 23.2211 0.603882 Force max component initial, final = 17.3278 0.531751 Final line search alpha, max atom move = 0.000480924 0.000255732 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070741 | 0.0070741 | 0.0070741 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003834 | | | 5.04 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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: 55492 ave 55492 max 55492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55492 Ave neighs/atom = 137.356 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 ghost atom cutoff = 8 binsize = 4, bins = 5 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.625 | 4.625 | 4.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1363.4556 0 -1363.4556 -341.31212 Loop time of 1.00136e-05 on 1 procs for 0 steps with 404 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 | | 1.001e-05 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 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: 55616 ave 55616 max 55616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55616 Ave neighs/atom = 137.663 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) = 4.625 | 4.625 | 4.625 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 -1363.4556 -1363.4556 16.403636 98.654725 3.9800555 -341.31212 -341.31212 -66.686259 -1089.2742 132.02411 2.5651554 235.9345 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55616 ave 55616 max 55616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55616 Ave neighs/atom = 137.663 Neighbor list builds = 0 Dangerous builds = 0 404 -632.215636746372 eV 2.5651554303173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00