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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -39.8235 0) to (17.2425 39.8235 6.09616) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74751 4.97749 6.09616 Created 396 atoms create_atoms CPU = 0.000224113 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74751 4.97749 6.09616 Created 396 atoms create_atoms CPU = 0.000119209 secs 396 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 5 22 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 768 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3295.3003 0 -3295.3003 54097.377 86 0 -3404.015 0 -3404.015 8205.7343 Loop time of 0.439845 on 1 procs for 86 steps with 768 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3295.30032896 -3404.01189851 -3404.01496503 Force two-norm initial, final = 106.66 0.175982 Force max component initial, final = 16.8452 0.0208075 Final line search alpha, max atom move = 1 0.0208075 Iterations, force evaluations = 86 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42662 | 0.42662 | 0.42662 | 0.0 | 96.99 Neigh | 0.0050149 | 0.0050149 | 0.0050149 | 0.0 | 1.14 Comm | 0.005126 | 0.005126 | 0.005126 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003081 | | | 0.70 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924 ave 4924 max 4924 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: 133072 ave 133072 max 133072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133072 Ave neighs/atom = 173.271 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -3404.015 0 -3404.015 8205.7343 8371.9446 89 0 -3404.0795 0 -3404.0795 2499.1437 8399.1846 Loop time of 0.016783 on 1 procs for 3 steps with 768 atoms 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3404.01496503 -3404.0768841 -3404.07947051 Force two-norm initial, final = 53.017 2.90652 Force max component initial, final = 48.9286 2.88222 Final line search alpha, max atom move = 0.000100932 0.000290907 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016103 | 0.016103 | 0.016103 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005159 | | | 3.07 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4940 ave 4940 max 4940 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: 132952 ave 132952 max 132952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132952 Ave neighs/atom = 173.115 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3404.0795 0 -3404.0795 2499.1437 Loop time of 1.90735e-06 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925 ave 4925 max 4925 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: 132840 ave 132840 max 132840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132840 Ave neighs/atom = 172.969 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) = 5.126 | 5.126 | 5.126 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 -3404.0795 -3404.0795 17.253781 79.646912 6.1120079 2499.1437 2499.1437 -550.15225 8109.8749 -62.291429 2.3178404 345.93759 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925 ave 4925 max 4925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66420 ave 66420 max 66420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132840 ave 132840 max 132840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132840 Ave neighs/atom = 172.969 Neighbor list builds = 0 Dangerous builds = 0 768 -3404.07965361558 eV 2.31784037245609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00