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 = 2.86 2.86 2.86 Created orthogonal box = (0 -29.1692 0) to (14.5832 29.1692 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.36535 3.36535 2.86 Created 106 atoms create_atoms CPU = 0.000121117 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.36535 3.36535 2.86 Created 106 atoms create_atoms CPU = 2.28882e-05 secs 106 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 17 1 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 208 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -822.71688 0 -822.71688 108270.35 106 0 -891.47647 0 -891.47647 27283.875 Loop time of 0.164375 on 1 procs for 106 steps with 208 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -822.716879316 -891.475615913 -891.476468366 Force two-norm initial, final = 121.829 0.14127 Force max component initial, final = 27.3868 0.0308277 Final line search alpha, max atom move = 1 0.0308277 Iterations, force evaluations = 106 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15884 | 0.15884 | 0.15884 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039713 | 0.0039713 | 0.0039713 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001564 | | | 0.95 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2888 ave 2888 max 2888 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: 28136 ave 28136 max 28136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28136 Ave neighs/atom = 135.269 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -891.47647 0 -891.47647 27283.875 2433.1758 273 0 -909.90528 0 -909.90528 33478.547 2353.1545 Loop time of 0.126616 on 1 procs for 167 steps with 208 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -891.476468366 -909.904433816 -909.905281461 Force two-norm initial, final = 288.986 1.29944 Force max component initial, final = 214.135 0.666346 Final line search alpha, max atom move = 0.00114814 0.00076506 Iterations, force evaluations = 167 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11498 | 0.11498 | 0.11498 | 0.0 | 90.81 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.57 Comm | 0.0027914 | 0.0027914 | 0.0027914 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008122 | | | 6.41 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3039 ave 3039 max 3039 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: 28944 ave 28944 max 28944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28944 Ave neighs/atom = 139.154 Neighbor list builds = 1 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -909.90528 0 -909.90528 33478.547 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 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: 29028 ave 29028 max 29028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29028 Ave neighs/atom = 139.558 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) = 4.551 | 4.551 | 4.551 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 -909.90528 -909.90528 15.693623 58.33848 2.5702308 33478.547 33478.547 457.3483 100386.02 -407.72359 2.3785661 952.62248 Loop time of 2.14577e-06 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14514 ave 14514 max 14514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29028 ave 29028 max 29028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29028 Ave neighs/atom = 139.558 Neighbor list builds = 0 Dangerous builds = 0 208 -909.905281461214 eV 2.37856611229957 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00