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 = 3.52 3.52 3.52 Created orthogonal box = (0 -62.1791 0) to (35.8971 62.1791 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52263 5.57986 6.09682 Created 1250 atoms create_atoms CPU = 0.000548124 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52263 5.57986 6.09682 Created 1250 atoms create_atoms CPU = 0.00048995 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2484 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10964.337 0 -10964.337 8180.0351 40 0 -11020.654 0 -11020.654 -1081.6055 Loop time of 0.905238 on 1 procs for 40 steps with 2484 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10964.3374823 -11020.6444067 -11020.6539378 Force two-norm initial, final = 75.7901 0.337832 Force max component initial, final = 9.85481 0.0556572 Final line search alpha, max atom move = 0.592945 0.0330017 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87759 | 0.87759 | 0.87759 | 0.0 | 96.95 Neigh | 0.015658 | 0.015658 | 0.015658 | 0.0 | 1.73 Comm | 0.0073905 | 0.0073905 | 0.0073905 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004603 | | | 0.51 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14108 ave 14108 max 14108 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: 554832 ave 554832 max 554832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554832 Ave neighs/atom = 223.362 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -11020.654 0 -11020.654 -1081.6055 27216.806 41 0 -11020.664 0 -11020.664 -135.67584 27202.43 Loop time of 0.0265059 on 1 procs for 1 steps with 2484 atoms 113.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11020.6539378 -11020.6539378 -11020.6638224 Force two-norm initial, final = 32.8365 10.0064 Force max component initial, final = 32.6222 9.94412 Final line search alpha, max atom move = 3.0654e-05 0.000304827 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025807 | 0.025807 | 0.025807 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004871 | | | 1.84 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14108 ave 14108 max 14108 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: 555036 ave 555036 max 555036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555036 Ave neighs/atom = 223.444 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 10.36 | 10.36 | 10.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11020.664 0 -11020.664 -135.67584 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14108 ave 14108 max 14108 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: 555054 ave 555054 max 555054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555054 Ave neighs/atom = 223.452 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) = 10.36 | 10.36 | 10.36 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 -11020.664 -11020.664 35.899545 124.35823 6.0931828 -135.67584 -135.67584 585.73146 -1055.2345 62.475478 2.2302207 940.8339 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14108 ave 14108 max 14108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277527 ave 277527 max 277527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555054 ave 555054 max 555054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555054 Ave neighs/atom = 223.452 Neighbor list builds = 0 Dangerous builds = 0 2484 -11020.6638223629 eV 2.23022069351319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01