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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -47.1716 0) to (27.2324 47.1716 6.30308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83552 5.61523 6.30308 Created 676 atoms create_atoms CPU = 0.000464201 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83552 5.61523 6.30308 Created 676 atoms create_atoms CPU = 0.000328064 secs 676 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 20 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.322 | 6.322 | 6.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4322.8713 0 -4322.8713 -1040.8648 60 0 -4339.1409 0 -4339.1409 -9221.1563 Loop time of 1.03441 on 1 procs for 60 steps with 1328 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4322.8712692 -4339.13712252 -4339.14085799 Force two-norm initial, final = 22.8776 0.158531 Force max component initial, final = 4.56526 0.00791147 Final line search alpha, max atom move = 1 0.00791147 Iterations, force evaluations = 60 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 97.97 Neigh | 0.010746 | 0.010746 | 0.010746 | 0.0 | 1.04 Comm | 0.0066352 | 0.0066352 | 0.0066352 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003632 | | | 0.35 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9626 ave 9626 max 9626 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: 419760 ave 419760 max 419760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419760 Ave neighs/atom = 316.084 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.322 | 6.322 | 6.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -4339.1409 0 -4339.1409 -9221.1563 16193.824 64 0 -4339.2853 0 -4339.2853 -3732.6084 16133.398 Loop time of 0.0457368 on 1 procs for 4 steps with 1328 atoms 109.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4339.14085799 -4339.28317088 -4339.28533376 Force two-norm initial, final = 93.4835 0.363792 Force max component initial, final = 82.3309 0.270998 Final line search alpha, max atom move = 0.000107601 2.91598e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044687 | 0.044687 | 0.044687 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007646 | | | 1.67 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9577 ave 9577 max 9577 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: 420104 ave 420104 max 420104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420104 Ave neighs/atom = 316.343 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.46 | 6.46 | 6.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4339.2853 0 -4339.2853 -3732.6084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 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: 420240 ave 420240 max 420240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420240 Ave neighs/atom = 316.446 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) = 6.46 | 6.46 | 6.46 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 -4339.2853 -4339.2853 27.145507 94.343146 6.2996662 -3732.6084 -3732.6084 -26.826399 -11156.541 -14.458211 2.3030627 843.46926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210120 ave 210120 max 210120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420240 ave 420240 max 420240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420240 Ave neighs/atom = 316.446 Neighbor list builds = 0 Dangerous builds = 0 1328 -4339.2853337553 eV 2.30306265765997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01