LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -48.7348 0) to (59.6828 48.7348 9.87876) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72301 6.00791 6.58584 Created 1757 atoms create_atoms CPU = 0.00129914 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72301 6.00791 6.58584 Created 1757 atoms create_atoms CPU = 0.00108385 secs 1757 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 82 atoms, new total = 3432 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 18.11 | 18.11 | 18.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9866.7744 0 -9866.7744 -1317.6779 82 0 -9980.56 0 -9980.56 -12834.631 Loop time of 11.8162 on 1 procs for 82 steps with 3432 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9866.77437445 -9980.55136236 -9980.56003398 Force two-norm initial, final = 25.2516 0.277725 Force max component initial, final = 2.18375 0.0170531 Final line search alpha, max atom move = 1 0.0170531 Iterations, force evaluations = 82 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.677 | 11.677 | 11.677 | 0.0 | 98.82 Neigh | 0.081803 | 0.081803 | 0.081803 | 0.0 | 0.69 Comm | 0.027871 | 0.027871 | 0.027871 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02939 | | | 0.25 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20703 ave 20703 max 20703 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: 2.24105e+06 ave 2.24105e+06 max 2.24105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2241046 Ave neighs/atom = 652.985 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.12 | 18.12 | 18.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -9980.56 0 -9980.56 -12834.631 57467.327 95 0 -9985.1281 0 -9985.1281 -1139.6034 56541.048 Loop time of 1.21867 on 1 procs for 13 steps with 3432 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9980.56003398 -9985.12496996 -9985.12805892 Force two-norm initial, final = 712.542 2.7317 Force max component initial, final = 619.525 2.2009 Final line search alpha, max atom move = 7.60944e-05 0.000167477 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002486 | 0.002486 | 0.002486 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008908 | | | 0.73 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20752 ave 20752 max 20752 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: 2.22841e+06 ave 2.22841e+06 max 2.22841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2228410 Ave neighs/atom = 649.304 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 17.25 | 17.25 | 17.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9985.1281 0 -9985.1281 -1139.6034 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3432 atoms 209.7% 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: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20967 ave 20967 max 20967 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: 2.24994e+06 ave 2.24994e+06 max 2.24994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2249940 Ave neighs/atom = 655.577 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) = 17.25 | 17.25 | 17.25 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 -9985.1281 -9985.1281 58.953821 97.469637 9.8397155 -1139.6034 -1139.6034 -61.604202 -3315.6491 -41.55679 2.6176819 2238.0433 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3432 atoms 157.3% 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: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.12497e+06 ave 1.12497e+06 max 1.12497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.24994e+06 ave 2.24994e+06 max 2.24994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2249940 Ave neighs/atom = 655.577 Neighbor list builds = 0 Dangerous builds = 0 3432 -9985.12805891953 eV 2.61768187581216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14