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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -51.828 0) to (36.6453 51.828 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74829 4.57274 5.13137 Created 821 atoms create_atoms CPU = 0.000437975 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74829 4.57274 5.13137 Created 821 atoms create_atoms CPU = 0.000223875 secs 821 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 28 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 1613 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6720.5421 0 -6720.5421 788.6714 813 0 -6848.0028 0 -6848.0028 -32579.837 Loop time of 8.42468 on 1 procs for 813 steps with 1613 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 = -6720.54210139 -6847.99612683 -6848.00282452 Force two-norm initial, final = 24.3707 0.304003 Force max component initial, final = 4.06558 0.0493786 Final line search alpha, max atom move = 0.752403 0.0371526 Iterations, force evaluations = 813 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1163 | 8.1163 | 8.1163 | 0.0 | 96.34 Neigh | 0.14918 | 0.14918 | 0.14918 | 0.0 | 1.77 Comm | 0.09778 | 0.09778 | 0.09778 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0614 | | | 0.73 Nlocal: 1613 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 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: 249154 ave 249154 max 249154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249154 Ave neighs/atom = 154.466 Neighbor list builds = 22 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 : 813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 813 0 -6848.0028 0 -6848.0028 -32579.837 19491.555 845 0 -6863.4572 0 -6863.4572 6418.9298 18965.972 Loop time of 0.194803 on 1 procs for 32 steps with 1613 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6848.00282452 -6863.45710913 -6863.45724625 Force two-norm initial, final = 980.641 3.11878 Force max component initial, final = 964.516 1.99098 Final line search alpha, max atom move = 0.0015146 0.00301553 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18597 | 0.18597 | 0.18597 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007012 | | | 3.60 Nlocal: 1613 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667 ave 8667 max 8667 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: 249210 ave 249210 max 249210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249210 Ave neighs/atom = 154.501 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.682 | 5.682 | 5.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6863.4572 0 -6863.4572 6418.9298 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1613 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: 1613 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8935 ave 8935 max 8935 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: 259506 ave 259506 max 259506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259506 Ave neighs/atom = 160.884 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) = 5.682 | 5.682 | 5.682 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 -6863.4572 -6863.4572 36.785884 103.65592 4.9739313 6418.9298 6418.9298 -155.23328 19575.053 -163.03039 2.2558988 4056.8235 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1613 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 | | 2.146e-06 | | |100.00 Nlocal: 1613 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8935 ave 8935 max 8935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129753 ave 129753 max 129753 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259506 ave 259506 max 259506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259506 Ave neighs/atom = 160.884 Neighbor list builds = 0 Dangerous builds = 0 1613 -6863.456861676 eV 2.25589876690702 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08