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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -29.7924 0) to (7.02146 29.7924 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68097 4.96492 4.05384 Created 74 atoms create_atoms CPU = 0.000145912 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68097 4.96492 4.05384 Created 74 atoms create_atoms CPU = 4.31538e-05 secs 74 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 21 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.377 | 4.377 | 4.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -597.25333 0 -597.25333 23834.357 96 0 -611.85523 0 -611.85523 4954.739 Loop time of 0.0235219 on 1 procs for 96 steps with 143 atoms 127.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.25333138 -611.854801354 -611.855233174 Force two-norm initial, final = 34.1605 0.0853334 Force max component initial, final = 17.2343 0.0410646 Final line search alpha, max atom move = 1 0.0410646 Iterations, force evaluations = 96 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021595 | 0.021595 | 0.021595 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005963 | | | 2.54 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1545 ave 1545 max 1545 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: 8322 ave 8322 max 8322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8322 Ave neighs/atom = 58.1958 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.378 | 4.378 | 4.378 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -611.85523 0 -611.85523 4954.739 1696.0166 98 0 -611.85892 0 -611.85892 1846.9644 1698.9439 Loop time of 0.000612974 on 1 procs for 2 steps with 143 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -611.855233174 -611.858861031 -611.858916743 Force two-norm initial, final = 5.80298 0.0900385 Force max component initial, final = 4.64933 0.0470712 Final line search alpha, max atom move = 0.00287935 0.000135535 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 81.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 4.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.559e-05 | | | 13.96 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1661 ave 1661 max 1661 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: 8606 ave 8606 max 8606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8606 Ave neighs/atom = 60.1818 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -611.85892 0 -611.85892 1846.9644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 143 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: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1661 ave 1661 max 1661 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: 8508 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8508 Ave neighs/atom = 59.4965 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) = 4.516 | 4.516 | 4.516 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 -611.85892 -611.85892 7.029568 59.584816 4.0561574 1846.9644 1846.9644 2.8635519 5513.9909 24.038762 2.2830003 128.58554 Loop time of 9.53674e-07 on 1 procs for 0 steps with 143 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: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1661 ave 1661 max 1661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8508 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8508 Ave neighs/atom = 59.4965 Neighbor list builds = 0 Dangerous builds = 0 143 -611.858916743165 eV 2.28300030919181 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00