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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -62.1459 0) to (35.8779 62.1459 6.09356) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51968 5.57688 6.09356 Created 1250 atoms create_atoms CPU = 0.000644922 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51968 5.57688 6.09356 Created 1250 atoms create_atoms CPU = 0.00046587 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 26 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 18 atoms, new total = 2482 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 = 8 26 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) = 12.02 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10780.22 0 -10780.22 15868.137 26 0 -10847.216 0 -10847.216 -2806.9733 Loop time of 1.00441 on 1 procs for 26 steps with 2482 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 = -10780.219962 -10847.2060478 -10847.2162373 Force two-norm initial, final = 142.29 0.304503 Force max component initial, final = 21.2908 0.0591552 Final line search alpha, max atom move = 0.373038 0.0220672 Iterations, force evaluations = 26 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97506 | 0.97506 | 0.97506 | 0.0 | 97.08 Neigh | 0.02134 | 0.02134 | 0.02134 | 0.0 | 2.12 Comm | 0.0050704 | 0.0050704 | 0.0050704 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002936 | | | 0.29 Nlocal: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15026 ave 15026 max 15026 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: 798954 ave 798954 max 798954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798954 Ave neighs/atom = 321.899 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.02 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -10847.216 0 -10847.216 -2806.9733 27173.247 27 0 -10847.227 0 -10847.227 -1456.7916 27152.042 Loop time of 0.0642111 on 1 procs for 1 steps with 2482 atoms 109.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10847.2162373 -10847.2162373 -10847.227017 Force two-norm initial, final = 38.8026 2.66704 Force max component initial, final = 29.7479 1.97716 Final line search alpha, max atom move = 3.36158e-05 6.64639e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063346 | 0.063346 | 0.063346 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006022 | | | 0.94 Nlocal: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15026 ave 15026 max 15026 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: 799852 ave 799852 max 799852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799852 Ave neighs/atom = 322.261 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 = 8 26 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) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10847.227 0 -10847.227 -1456.7916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2482 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: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15026 ave 15026 max 15026 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: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 322.399 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) = 11.54 | 11.54 | 11.54 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 -10847.227 -10847.227 35.862696 124.29185 6.0913968 -1456.7916 -1456.7916 -104.0215 -4382.9793 116.62599 2.1839856 893.64406 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2482 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 | | 1.907e-06 | | |100.00 Nlocal: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15026 ave 15026 max 15026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400097 ave 400097 max 400097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 322.399 Neighbor list builds = 0 Dangerous builds = 0 2482 -10847.227017046 eV 2.1839855950426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01