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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -43.904 0) to (15.5211 43.904 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 6.09727 5.17371 Created 292 atoms create_atoms CPU = 0.000242949 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 6.09727 5.17371 Created 292 atoms create_atoms CPU = 0.000122786 secs 292 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 568 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2254.178 0 -2254.178 -2087.4135 674 0 -2288.7797 0 -2288.7797 -67469.258 Loop time of 2.31334 on 1 procs for 674 steps with 568 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2254.17804254 -2288.77745259 -2288.77970795 Force two-norm initial, final = 9.82549 0.142867 Force max component initial, final = 2.88945 0.0304543 Final line search alpha, max atom move = 1 0.0304543 Iterations, force evaluations = 674 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2392 | 2.2392 | 2.2392 | 0.0 | 96.80 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 0.88 Comm | 0.03473 | 0.03473 | 0.03473 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01902 | | | 0.82 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 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: 76672 ave 76672 max 76672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76672 Ave neighs/atom = 134.986 Neighbor list builds = 10 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 : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press Volume 674 0 -2288.7797 0 -2288.7797 -67469.258 7051.1462 712 0 -2298.7333 0 -2298.7333 -4202.7101 6716.231 Loop time of 0.056978 on 1 procs for 38 steps with 568 atoms 105.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2288.77970795 -2298.73262762 -2298.7333435 Force two-norm initial, final = 473.093 3.17466 Force max component initial, final = 398.583 1.8877 Final line search alpha, max atom move = 0.000436267 0.00082354 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053488 | 0.053488 | 0.053488 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002657 | | | 4.66 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 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: 76512 ave 76512 max 76512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76512 Ave neighs/atom = 134.704 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.666 | 4.666 | 4.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2298.7333 0 -2298.7333 -4202.7101 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4565 ave 4565 max 4565 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: 79988 ave 79988 max 79988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79988 Ave neighs/atom = 140.824 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) = 4.666 | 4.666 | 4.666 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 -2298.7333 -2298.7333 15.349453 87.808073 4.9830847 -4202.7101 -4202.7101 -277.59277 -11896.814 -433.72368 2.2708012 1693.4944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4565 ave 4565 max 4565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39994 ave 39994 max 39994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79988 ave 79988 max 79988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79988 Ave neighs/atom = 140.824 Neighbor list builds = 0 Dangerous builds = 0 568 -2298.73334349713 eV 2.27080117866931 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02