LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -33.5394 0) to (19.3622 33.5394 5.44031) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09531 4.70685 5.44031 Created 230 atoms create_atoms CPU = 0.000607967 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09531 4.70685 5.44031 Created 230 atoms create_atoms CPU = 0.00037694 secs 230 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 12 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 448 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2894.0975 0 -2894.0975 31123.141 259 0 -3024.7529 0 -3024.7529 -38579.008 Loop time of 3.45281 on 1 procs for 259 steps with 448 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2894.09746423 -3024.75025843 -3024.75291529 Force two-norm initial, final = 209.98 0.289136 Force max component initial, final = 75.0326 0.0798079 Final line search alpha, max atom move = 0.816314 0.0651483 Iterations, force evaluations = 259 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3761 | 3.3761 | 3.3761 | 0.0 | 97.78 Neigh | 0.037088 | 0.037088 | 0.037088 | 0.0 | 1.07 Comm | 0.029213 | 0.029213 | 0.029213 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01039 | | | 0.30 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505 ave 6505 max 6505 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: 179870 ave 179870 max 179870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179870 Ave neighs/atom = 401.496 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259 0 -3024.7529 0 -3024.7529 -38579.008 7065.8417 278 0 -3030.3901 0 -3030.3901 -34312.42 7047.6655 Loop time of 0.143259 on 1 procs for 19 steps with 448 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.75291529 -3030.38744837 -3030.390095 Force two-norm initial, final = 484.039 12.6374 Force max component initial, final = 360.636 8.9956 Final line search alpha, max atom move = 0.00188105 0.0169212 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13892 | 0.13892 | 0.13892 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003271 | | | 2.28 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6466 ave 6466 max 6466 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: 179756 ave 179756 max 179756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179756 Ave neighs/atom = 401.241 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.079 | 5.079 | 5.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3030.3901 0 -3030.3901 -34312.42 Loop time of 1.19209e-06 on 1 procs for 0 steps with 448 atoms 167.8% 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6544 ave 6544 max 6544 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: 181464 ave 181464 max 181464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181464 Ave neighs/atom = 405.054 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) = 5.079 | 5.079 | 5.079 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 -3030.3901 -3030.3901 19.01874 67.078893 5.524305 -34312.42 -34312.42 -1873.7962 -98986.882 -2076.5829 2.5766357 2419.8673 Loop time of 1.90735e-06 on 1 procs for 0 steps with 448 atoms 157.3% 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6544 ave 6544 max 6544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90732 ave 90732 max 90732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181464 ave 181464 max 181464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181464 Ave neighs/atom = 405.054 Neighbor list builds = 0 Dangerous builds = 0 448 -3030.39009499931 eV 2.57663570664278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03