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 -50.0257 0) to (13.6143 50.0257 8.91264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83469 5.55801 5.94176 Created 507 atoms create_atoms CPU = 0.000386 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83469 5.55801 5.94176 Created 507 atoms create_atoms CPU = 0.000249863 secs 507 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 = 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 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 = 3 21 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) = 5.939 | 5.939 | 5.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3354.5888 0 -3354.5888 -7006.2857 46 0 -3365.4715 0 -3365.4715 -18745.622 Loop time of 0.632809 on 1 procs for 46 steps with 992 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3354.58876378 -3365.46891827 -3365.47146263 Force two-norm initial, final = 5.68618 0.142988 Force max component initial, final = 1.61347 0.00954606 Final line search alpha, max atom move = 1 0.00954606 Iterations, force evaluations = 46 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6177 | 0.6177 | 0.6177 | 0.0 | 97.61 Neigh | 0.0080569 | 0.0080569 | 0.0080569 | 0.0 | 1.27 Comm | 0.0047588 | 0.0047588 | 0.0047588 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002298 | | | 0.36 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7905 ave 7905 max 7905 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: 314416 ave 314416 max 314416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314416 Ave neighs/atom = 316.952 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3365.4715 0 -3365.4715 -18745.622 12140.142 52 0 -3366.0572 0 -3366.0572 -5003.2733 12020.748 Loop time of 0.0510898 on 1 procs for 6 steps with 992 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3365.47146263 -3366.05709309 -3366.05719484 Force two-norm initial, final = 167.357 0.584664 Force max component initial, final = 120.271 0.517148 Final line search alpha, max atom move = 0.000507422 0.000262412 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049672 | 0.049672 | 0.049672 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001068 | | | 2.09 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 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: 314368 ave 314368 max 314368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314368 Ave neighs/atom = 316.903 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 = 3 21 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) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3366.0572 0 -3366.0572 -5003.2733 Loop time of 1.19209e-06 on 1 procs for 0 steps with 992 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 314692 ave 314692 max 314692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314692 Ave neighs/atom = 317.23 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) = 6.079 | 6.079 | 6.079 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 -3366.0572 -3366.0572 13.544947 100.05137 8.8701535 -5003.2733 -5003.2733 -18.856302 -15059.563 68.599176 2.3545453 375.94231 Loop time of 1.90735e-06 on 1 procs for 0 steps with 992 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157346 ave 157346 max 157346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314692 ave 314692 max 314692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314692 Ave neighs/atom = 317.23 Neighbor list builds = 0 Dangerous builds = 0 992 -3366.05719484097 eV 2.35454528430447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00