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 = 3.63552 3.63552 3.63552 Created orthogonal box = (0 -65.443 0) to (46.2726 65.443 5.1414) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28394 6.0592 5.1414 Created 1300 atoms create_atoms CPU = 0.00064683 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28394 6.0592 5.1414 Created 1300 atoms create_atoms CPU = 0.000560999 secs 1300 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 16 45 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2576 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 16 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.705 | 5.705 | 5.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10503.335 0 -10503.335 3631.956 63 0 -10544.885 0 -10544.885 -3814.4927 Loop time of 28.4162 on 1 procs for 63 steps with 2576 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 = -10503.3346583 -10544.8749948 -10544.885097 Force two-norm initial, final = 43.4145 0.281665 Force max component initial, final = 7.62949 0.0403683 Final line search alpha, max atom move = 1 0.0403683 Iterations, force evaluations = 63 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.4 | 28.4 | 28.4 | 0.0 | 99.94 Neigh | 0.0045719 | 0.0045719 | 0.0045719 | 0.0 | 0.02 Comm | 0.0063162 | 0.0063162 | 0.0063162 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004939 | | | 0.02 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9737 ave 9737 max 9737 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: 198456 ave 198456 max 198456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198456 Ave neighs/atom = 77.0404 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.705 | 5.705 | 5.705 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -10544.885 0 -10544.885 -3814.4927 31138.62 65 0 -10544.917 0 -10544.917 -2133.5321 31101.532 Loop time of 1.20826 on 1 procs for 2 steps with 2576 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10544.885097 -10544.9140468 -10544.9171493 Force two-norm initial, final = 57.8279 0.284748 Force max component initial, final = 53.7606 0.0378454 Final line search alpha, max atom move = 8.41774e-05 3.18573e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007131 | | | 0.06 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9751 ave 9751 max 9751 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: 197616 ave 197616 max 197616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197616 Ave neighs/atom = 76.7143 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 16 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.843 | 5.843 | 5.843 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10544.917 0 -10544.917 -2133.5321 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9751 ave 9751 max 9751 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: 197616 ave 197616 max 197616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197616 Ave neighs/atom = 76.7143 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) = 5.843 | 5.843 | 5.843 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 -10544.917 -10544.917 46.272622 130.88605 5.135282 -2133.5321 -2133.5321 0.74649502 -6403.1506 1.8078021 2.4042394 1265.2284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9751 ave 9751 max 9751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98808 ave 98808 max 98808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197616 ave 197616 max 197616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197616 Ave neighs/atom = 76.7143 Neighbor list builds = 0 Dangerous builds = 0 2576 -9060.0299406913 eV 2.40423941336426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30