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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -33.9046 0) to (3.39012 33.9046 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 Created 21 atoms create_atoms CPU = 9.799e-05 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 Created 21 atoms create_atoms CPU = 8.10623e-06 secs 21 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 42 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 20768.85 0 20768.85 1.8957296e+08 35 0 -1432.0522 0 -1432.0522 2060262.3 Loop time of 0.0329671 on 1 procs for 35 steps with 42 atoms 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 20768.849841 -1432.05152444 -1432.05218425 Force two-norm initial, final = 1622.86 0.318445 Force max component initial, final = 782.569 0.118196 Final line search alpha, max atom move = 0.371761 0.0439407 Iterations, force evaluations = 35 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027627 | 0.027627 | 0.027627 | 0.0 | 83.80 Neigh | 0.001435 | 0.001435 | 0.001435 | 0.0 | 4.35 Comm | 0.003406 | 0.003406 | 0.003406 | 0.0 | 10.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004992 | | | 1.51 Nlocal: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11918 ave 11918 max 11918 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: 81488 ave 81488 max 81488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81488 Ave neighs/atom = 1940.19 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1432.0522 0 -1432.0522 2060262.3 779.32275 267 0 -1514.324 0 -1514.324 -339801.12 829.9123 Loop time of 0.196427 on 1 procs for 232 steps with 42 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1432.05218425 -1514.32277226 -1514.32399492 Force two-norm initial, final = 1405.83 2.95814 Force max component initial, final = 1039.54 1.69446 Final line search alpha, max atom move = 0.000546697 0.000926356 Iterations, force evaluations = 232 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14007 | 0.14007 | 0.14007 | 0.0 | 71.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 8.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04035 | | | 20.54 Nlocal: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11918 ave 11918 max 11918 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: 80792 ave 80792 max 80792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80792 Ave neighs/atom = 1923.62 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 4.75 | 4.75 | 4.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1514.324 0 -1514.324 -339801.12 Loop time of 0 on 1 procs for 0 steps with 42 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 | | 0 | | | 0.00 Nlocal: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10782 ave 10782 max 10782 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: 77132 ave 77132 max 77132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77132 Ave neighs/atom = 1836.48 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) = 4.75 | 4.75 | 4.75 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 -1514.324 -1514.324 4.0612082 67.809113 3.0136227 -339801.12 -339801.12 -3206.7505 -1019104.5 2907.9285 2.9699357 30.856354 Loop time of 1.19209e-06 on 1 procs for 0 steps with 42 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: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10782 ave 10782 max 10782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38566 ave 38566 max 38566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77132 ave 77132 max 77132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77132 Ave neighs/atom = 1836.48 Neighbor list builds = 0 Dangerous builds = 0 42 -1514.32399491547 eV 2.96993567862001 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00