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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -44.2079 0) to (54.1389 44.2079 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1914 5.44983 5.97409 Created 1756 atoms create_atoms CPU = 0.000689983 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1914 5.44983 5.97409 Created 1756 atoms create_atoms CPU = 0.000560999 secs 1756 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 = 15 25 3 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 52 atoms, new total = 3460 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 = 15 25 3 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) = 6.563 | 6.563 | 6.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13690.935 0 -13690.935 2034.3524 713 0 -13946.747 0 -13946.747 -55192.426 Loop time of 14.8484 on 1 procs for 713 steps with 3460 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 = -13690.9351715 -13946.7336899 -13946.747493 Force two-norm initial, final = 61.8694 0.438534 Force max component initial, final = 9.38471 0.0727751 Final line search alpha, max atom move = 1 0.0727751 Iterations, force evaluations = 713 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.428 | 14.428 | 14.428 | 0.0 | 97.17 Neigh | 0.22609 | 0.22609 | 0.22609 | 0.0 | 1.52 Comm | 0.091775 | 0.091775 | 0.091775 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1027 | | | 0.69 Nlocal: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 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: 472852 ave 472852 max 472852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472852 Ave neighs/atom = 136.662 Neighbor list builds = 16 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 : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.565 | 6.565 | 6.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 713 0 -13946.747 0 -13946.747 -55192.426 42894.503 741 0 -13967.398 0 -13967.398 -20107.07 41796.267 Loop time of 0.361153 on 1 procs for 28 steps with 3460 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13946.747493 -13967.393963 -13967.3978611 Force two-norm initial, final = 1683.02 24.9363 Force max component initial, final = 1576.94 19.1203 Final line search alpha, max atom move = 0.00152461 0.029151 Iterations, force evaluations = 28 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33491 | 0.33491 | 0.33491 | 0.0 | 92.73 Neigh | 0.014625 | 0.014625 | 0.014625 | 0.0 | 4.05 Comm | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009548 | | | 2.64 Nlocal: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10029 ave 10029 max 10029 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: 480962 ave 480962 max 480962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480962 Ave neighs/atom = 139.006 Neighbor list builds = 1 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 = 15 25 3 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) = 6.703 | 6.703 | 6.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13967.398 0 -13967.398 -20107.07 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3460 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: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9992 ave 9992 max 9992 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: 482960 ave 482960 max 482960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482960 Ave neighs/atom = 139.584 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) = 6.703 | 6.703 | 6.703 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 -13967.398 -13967.398 52.681994 88.415735 8.9731665 -20107.07 -20107.07 713.21449 -61624.019 589.59403 2.1935647 6242.7897 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3460 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 | | 1.907e-06 | | |100.00 Nlocal: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9992 ave 9992 max 9992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241480 ave 241480 max 241480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482960 ave 482960 max 482960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482960 Ave neighs/atom = 139.584 Neighbor list builds = 0 Dangerous builds = 0 3460 -13967.3978610907 eV 2.19356473711751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15