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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -53.4951 0) to (32.7564 53.4951 9.87644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95572 6.07853 6.58429 Created 1068 atoms create_atoms CPU = 0.000533819 secs 1068 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95572 6.07853 6.58429 Created 1068 atoms create_atoms CPU = 0.000393867 secs 1068 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 8 25 3 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2107 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.034 | 6.034 | 6.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7027.7029 0 -7027.7029 6024.8557 43 0 -7070.0287 0 -7070.0287 1274.5907 Loop time of 0.596362 on 1 procs for 43 steps with 2107 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7027.70290439 -7070.02259036 -7070.02870747 Force two-norm initial, final = 39.1763 0.184813 Force max component initial, final = 4.78004 0.0547549 Final line search alpha, max atom move = 1 0.0547549 Iterations, force evaluations = 43 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58868 | 0.58868 | 0.58868 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040097 | 0.0040097 | 0.0040097 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003672 | | | 0.62 Nlocal: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8218 ave 8218 max 8218 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: 367702 ave 367702 max 367702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367702 Ave neighs/atom = 174.514 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.034 | 6.034 | 6.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -7070.0287 0 -7070.0287 1274.5907 34613.106 45 0 -7070.0436 0 -7070.0436 444.18927 34646.909 Loop time of 0.0433321 on 1 procs for 2 steps with 2107 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7070.02870747 -7070.04165904 -7070.04356297 Force two-norm initial, final = 30.9237 0.192362 Force max component initial, final = 28.7175 0.0552541 Final line search alpha, max atom move = 0.000155288 8.58028e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042051 | 0.042051 | 0.042051 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001004 | | | 2.32 Nlocal: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 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: 367428 ave 367428 max 367428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367428 Ave neighs/atom = 174.384 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7070.0436 0 -7070.0436 444.18927 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2107 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: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 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: 367316 ave 367316 max 367316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367316 Ave neighs/atom = 174.331 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) = 6.172 | 6.172 | 6.172 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 -7070.0436 -7070.0436 32.791669 106.99013 9.8754583 444.18927 444.18927 0.85412237 1333.6418 -1.9280695 2.6424209 957.43852 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2107 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: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183658 ave 183658 max 183658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367316 ave 367316 max 367316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367316 Ave neighs/atom = 174.331 Neighbor list builds = 0 Dangerous builds = 0 2107 -7070.0435629712 eV 2.64242089497579 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00