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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -33.6928 0) to (33.6897 33.6928 3.16926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47208 4.47208 3.16926 Created 227 atoms create_atoms CPU = 0.000159025 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47208 4.47208 3.16926 Created 227 atoms create_atoms CPU = 6.19888e-05 secs 227 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 21 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 452 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4824.6484 0 -4824.6484 36476.054 54 0 -4890.4212 0 -4890.4212 4528.6006 Loop time of 6.93525 on 1 procs for 54 steps with 452 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4824.64844567 -4890.41717987 -4890.42115595 Force two-norm initial, final = 69.4583 0.244261 Force max component initial, final = 19.9658 0.0895018 Final line search alpha, max atom move = 0.509191 0.0455735 Iterations, force evaluations = 54 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9299 | 6.9299 | 6.9299 | 0.0 | 99.92 Neigh | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.03 Comm | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00118 | | | 0.02 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 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: 29120 ave 29120 max 29120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29120 Ave neighs/atom = 64.4248 Neighbor list builds = 2 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4890.4212 0 -4890.4212 4528.6006 7194.8588 56 0 -4890.4292 0 -4890.4292 2499.6206 7200.4421 Loop time of 0.477972 on 1 procs for 2 steps with 452 atoms 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4890.42115595 -4890.42811779 -4890.42918051 Force two-norm initial, final = 17.2348 0.244375 Force max component initial, final = 16.9825 0.0888494 Final line search alpha, max atom move = 0.000187046 1.66189e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47756 | 0.47756 | 0.47756 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003171 | | | 0.07 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 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: 29128 ave 29128 max 29128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29128 Ave neighs/atom = 64.4425 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.4292 0 -4890.4292 2499.6206 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 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: 29128 ave 29128 max 29128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29128 Ave neighs/atom = 64.4425 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) = 4.593 | 4.593 | 4.593 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 -4890.4292 -4890.4292 33.722706 67.385698 3.1686116 2499.6206 2499.6206 -2.8713148 7503.7674 -2.0341973 2.4984858 121.40863 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29128 ave 29128 max 29128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29128 Ave neighs/atom = 64.4425 Neighbor list builds = 0 Dangerous builds = 0 452 -2470.1474070295 eV 2.49848576838407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07