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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -71.381 0) to (41.2095 71.381 6.99909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33993 6.40563 6.99909 Created 1249 atoms create_atoms CPU = 0.000515938 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33993 6.40563 6.99909 Created 1249 atoms create_atoms CPU = 0.00040102 secs 1249 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 29 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2477 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.336 | 7.336 | 7.336 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9627.826 0 -9627.826 1304.8823 38 0 -9653.1746 0 -9653.1746 -1667.36 Loop time of 1.02889 on 1 procs for 38 steps with 2477 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9627.82595391 -9653.16529748 -9653.17462542 Force two-norm initial, final = 29.0337 0.229045 Force max component initial, final = 4.9357 0.0675177 Final line search alpha, max atom move = 1 0.0675177 Iterations, force evaluations = 38 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 97.61 Neigh | 0.014194 | 0.014194 | 0.014194 | 0.0 | 1.38 Comm | 0.0063055 | 0.0063055 | 0.0063055 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004133 | | | 0.40 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12899 ave 12899 max 12899 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: 609916 ave 609916 max 609916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609916 Ave neighs/atom = 246.232 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.336 | 7.336 | 7.336 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -9653.1746 0 -9653.1746 -1667.36 41176.746 40 0 -9653.2232 0 -9653.2232 -32.599957 41094.126 Loop time of 0.062063 on 1 procs for 2 steps with 2477 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9653.17462542 -9653.22135054 -9653.22322182 Force two-norm initial, final = 67.3079 4.36386 Force max component initial, final = 55.9454 4.34168 Final line search alpha, max atom move = 8.50267e-05 0.000369158 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060876 | 0.060876 | 0.060876 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008867 | | | 1.43 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12895 ave 12895 max 12895 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: 610388 ave 610388 max 610388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610388 Ave neighs/atom = 246.422 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.474 | 7.474 | 7.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9653.2232 0 -9653.2232 -32.599957 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12895 ave 12895 max 12895 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: 610544 ave 610544 max 610544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610544 Ave neighs/atom = 246.485 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) = 7.474 | 7.474 | 7.474 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 -9653.2232 -9653.2232 41.180981 142.76207 6.9898882 -32.599957 -32.599957 169.15588 -252.34864 -14.607112 2.5460942 1279.4052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12895 ave 12895 max 12895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305272 ave 305272 max 305272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610544 ave 610544 max 610544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610544 Ave neighs/atom = 246.485 Neighbor list builds = 0 Dangerous builds = 0 2477 -9653.22322181921 eV 2.54609420788155 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01