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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -51.9728 0) to (36.7477 51.9728 5.14571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76435 4.58551 5.14571 Created 822 atoms create_atoms CPU = 0.000476837 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76435 4.58551 5.14571 Created 822 atoms create_atoms CPU = 0.000332117 secs 822 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 22 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1616 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.766 | 6.766 | 6.766 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5471.2904 0 -5471.2904 -3875.2979 147 0 -5486.1693 0 -5486.1693 -10966.85 Loop time of 3.42403 on 1 procs for 147 steps with 1616 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5471.29037999 -5486.16402343 -5486.16926742 Force two-norm initial, final = 10.9729 0.195937 Force max component initial, final = 1.68467 0.040585 Final line search alpha, max atom move = 0.896777 0.0363957 Iterations, force evaluations = 147 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3696 | 3.3696 | 3.3696 | 0.0 | 98.41 Neigh | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.60 Comm | 0.022313 | 0.022313 | 0.022313 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01154 | | | 0.34 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12248 ave 12248 max 12248 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: 512320 ave 512320 max 512320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512320 Ave neighs/atom = 317.03 Neighbor list builds = 2 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147 0 -5486.1693 0 -5486.1693 -10966.85 19655.415 152 0 -5486.6543 0 -5486.6543 -865.07855 19515.944 Loop time of 0.0905039 on 1 procs for 5 steps with 1616 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5486.16926742 -5486.64945753 -5486.65434458 Force two-norm initial, final = 187.51 4.38987 Force max component initial, final = 153.969 4.3213 Final line search alpha, max atom move = 5.73017e-05 0.000247618 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088523 | 0.088523 | 0.088523 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001508 | | | 1.67 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12250 ave 12250 max 12250 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: 512350 ave 512350 max 512350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512350 Ave neighs/atom = 317.048 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.905 | 6.905 | 6.905 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5486.6543 0 -5486.6543 -865.07855 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12280 ave 12280 max 12280 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: 512704 ave 512704 max 512704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512704 Ave neighs/atom = 317.267 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) = 6.905 | 6.905 | 6.905 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 -5486.6543 -5486.6543 36.580744 103.94558 5.132524 -865.07855 -865.07855 -59.371661 -2889.7154 353.8514 2.3700288 989.66147 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12280 ave 12280 max 12280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256352 ave 256352 max 256352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512704 ave 512704 max 512704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512704 Ave neighs/atom = 317.267 Neighbor list builds = 0 Dangerous builds = 0 1616 -5486.6543445826 eV 2.37002878319976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03