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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -56.7567 0) to (34.7545 56.7567 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01922 4.05384 4.68097 Created 1182 atoms create_atoms CPU = 0.000379801 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01922 4.05384 4.68097 Created 1182 atoms create_atoms CPU = 0.00027895 secs 1182 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 30 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2340 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.118 | 6.118 | 6.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2544.5648 0 2544.5648 3342869 100 0 -9975.0644 0 -9975.0644 -1867.1346 Loop time of 1.48254 on 1 procs for 100 steps with 2340 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 = 2544.5648255 -9975.05740412 -9975.0643545 Force two-norm initial, final = 48238.3 0.376395 Force max component initial, final = 10029 0.0315304 Final line search alpha, max atom move = 1 0.0315304 Iterations, force evaluations = 100 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4495 | 1.4495 | 1.4495 | 0.0 | 97.77 Neigh | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 0.53 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01014 | | | 0.68 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10247 ave 10247 max 10247 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: 389232 ave 389232 max 389232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389232 Ave neighs/atom = 166.338 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.118 | 6.118 | 6.118 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -9975.0644 0 -9975.0644 -1867.1346 27700.341 102 0 -9975.0871 0 -9975.0871 149.23631 27668.716 Loop time of 0.0276861 on 1 procs for 2 steps with 2340 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9975.0643545 -9975.08702818 -9975.08708583 Force two-norm initial, final = 56.2112 0.388174 Force max component initial, final = 39.8532 0.0832687 Final line search alpha, max atom move = 0.000752787 6.26835e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026728 | 0.026728 | 0.026728 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000725 | | | 2.62 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9750 ave 9750 max 9750 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: 389604 ave 389604 max 389604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389604 Ave neighs/atom = 166.497 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.251 | 6.251 | 6.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9975.0871 0 -9975.0871 149.23631 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 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: 389628 ave 389628 max 389628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389628 Ave neighs/atom = 166.508 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) = 6.251 | 6.251 | 6.251 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 -9975.0871 -9975.0871 34.733064 113.51334 7.0177677 149.23631 149.23631 2.0420961 450.48603 -4.8191938 2.3199058 1222.0247 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194814 ave 194814 max 194814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389628 ave 389628 max 389628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389628 Ave neighs/atom = 166.508 Neighbor list builds = 0 Dangerous builds = 0 2340 -9975.08708583015 eV 2.31990583414205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01