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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -63.8565 0) to (36.8655 63.8565 6.26129) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67162 5.73039 6.26129 Created 1250 atoms create_atoms CPU = 0.000797033 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67162 5.73039 6.26129 Created 1250 atoms create_atoms CPU = 0.000663042 secs 1250 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 31 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2479 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 6.934 | 6.934 | 6.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8715.5848 0 -8715.5848 3268.5141 53 0 -8753.6312 0 -8753.6312 -1227.543 Loop time of 0.882017 on 1 procs for 53 steps with 2479 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8715.58482515 -8753.62362324 -8753.63119735 Force two-norm initial, final = 45.7819 0.263534 Force max component initial, final = 7.95707 0.0514745 Final line search alpha, max atom move = 0.713387 0.0367212 Iterations, force evaluations = 53 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84993 | 0.84993 | 0.84993 | 0.0 | 96.36 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.26 Comm | 0.0073292 | 0.0073292 | 0.0073292 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004859 | | | 0.55 Nlocal: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12427 ave 12427 max 12427 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: 494724 ave 494724 max 494724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494724 Ave neighs/atom = 199.566 Neighbor list builds = 2 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.934 | 6.934 | 6.934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -8753.6312 0 -8753.6312 -1227.543 29479.474 55 0 -8753.6509 0 -8753.6509 -205.28582 29457.807 Loop time of 0.052542 on 1 procs for 2 steps with 2479 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8753.63119735 -8753.64822064 -8753.65093495 Force two-norm initial, final = 40.4127 0.280909 Force max component initial, final = 40.0615 0.0801634 Final line search alpha, max atom move = 8.07287e-05 6.47149e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05118 | 0.05118 | 0.05118 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001014 | | | 1.93 Nlocal: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12427 ave 12427 max 12427 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: 494692 ave 494692 max 494692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494692 Ave neighs/atom = 199.553 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.072 | 7.072 | 7.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8753.6509 0 -8753.6509 -205.28582 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2479 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: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12427 ave 12427 max 12427 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: 494740 ave 494740 max 494740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494740 Ave neighs/atom = 199.572 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) = 7.072 | 7.072 | 7.072 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 -8753.6509 -8753.6509 36.876065 127.71308 6.2549011 -205.28582 -205.28582 -4.361247 -612.37697 0.88076513 2.3207271 1015.8172 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2479 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: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12427 ave 12427 max 12427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247370 ave 247370 max 247370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494740 ave 494740 max 494740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494740 Ave neighs/atom = 199.572 Neighbor list builds = 0 Dangerous builds = 0 2479 -8753.65093495072 eV 2.32072714288314 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01