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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -43.9378 0) to (15.5332 43.9378 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64843 4.99256 4.68343 Created 356 atoms create_atoms CPU = 0.000167131 secs 356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64843 4.99256 4.68343 Created 356 atoms create_atoms CPU = 0.000130892 secs 356 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 24 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 704 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2631.3745 0 -2631.3745 87706.095 217 0 -2740.7419 0 -2740.7419 165501.08 Loop time of 1.47606 on 1 procs for 217 steps with 704 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2631.37452908 -2740.73955627 -2740.74187689 Force two-norm initial, final = 164.154 0.264289 Force max component initial, final = 25.4393 0.0587369 Final line search alpha, max atom move = 0.657986 0.038648 Iterations, force evaluations = 217 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 98.12 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.17 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008475 | | | 0.57 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 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: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 194.716 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 : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217 0 -2740.7419 0 -2740.7419 165501.08 6392.8353 1095 0 -2819.9354 0 -2819.9354 -12851.68 7994.3951 Loop time of 3.07586 on 1 procs for 878 steps with 704 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2740.74187689 -2819.93364105 -2819.93537692 Force two-norm initial, final = 898.216 4.46219 Force max component initial, final = 780.123 2.55166 Final line search alpha, max atom move = 0.000252365 0.00064395 Iterations, force evaluations = 878 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9377 | 2.9377 | 2.9377 | 0.0 | 95.51 Neigh | 0.0068879 | 0.0068879 | 0.0068879 | 0.0 | 0.22 Comm | 0.029388 | 0.029388 | 0.029388 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1019 | | | 3.31 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5117 ave 5117 max 5117 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: 107820 ave 107820 max 107820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107820 Ave neighs/atom = 153.153 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2819.9354 0 -2819.9354 -12851.68 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065 ave 5065 max 5065 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: 109496 ave 109496 max 109496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109496 Ave neighs/atom = 155.534 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) = 5.111 | 5.111 | 5.111 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 -2819.9354 -2819.9354 16.962876 87.875627 5.3631222 -12851.68 -12851.68 -353.795 -37615.645 -585.60025 2.3184862 1411.98 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54748 ave 54748 max 54748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109496 ave 109496 max 109496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109496 Ave neighs/atom = 155.534 Neighbor list builds = 0 Dangerous builds = 0 704 -2819.93537692246 eV 2.31848617381066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04