LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -35.308 0) to (4.07668 35.308 4.9929) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07668 4.70735 4.9929 Created 62 atoms create_atoms CPU = 0.000474215 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07668 4.70735 4.9929 Created 62 atoms create_atoms CPU = 0.000272036 secs 62 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 1 17 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 120 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 1 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -465.59691 0 -465.59691 -137.50876 1 0 -465.59719 0 -465.59719 -138.22675 Loop time of 0.00350308 on 1 procs for 1 steps with 120 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -465.596911295 -465.596911295 -465.59718595 Force two-norm initial, final = 0.108687 0.0337331 Force max component initial, final = 0.0443322 0.0143977 Final line search alpha, max atom move = 1 0.0143977 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.695e-05 | | | 1.05 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 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: 30960 ave 30960 max 30960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30960 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -465.59719 0 -465.59719 -138.22675 1437.3501 2 0 -465.59719 0 -465.59719 -70.613824 1437.2929 Loop time of 0.00371909 on 1 procs for 1 steps with 120 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -465.59718595 -465.59718595 -465.597187506 Force two-norm initial, final = 0.0992487 0.0384005 Force max component initial, final = 0.0819822 0.0182668 Final line search alpha, max atom move = 0.0121978 0.000222814 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001881 | | | 5.06 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 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: 30960 ave 30960 max 30960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30960 Ave neighs/atom = 258 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 1 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -465.59719 0 -465.59719 -70.613824 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 atoms 209.7% 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 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: 30960 ave 30960 max 30960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30960 Ave neighs/atom = 258 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) = 4.605 | 4.605 | 4.605 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 -465.59719 -465.59719 4.0765779 70.615988 4.9928266 -70.613824 -70.613824 3.8746721 -236.07816 20.362015 2.4962922 8.1471729e-05 Loop time of 1.90735e-06 on 1 procs for 0 steps with 120 atoms 104.9% 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30960 ave 30960 max 30960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30960 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 120 -465.597187505682 eV 2.49629219184456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00