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 -43.3092 0) to (20.4146 43.3092 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29781 5.31827 4.68343 Created 462 atoms create_atoms CPU = 0.000288963 secs 462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29781 5.31827 4.68343 Created 462 atoms create_atoms CPU = 0.000225067 secs 462 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 = 6 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 28 atoms, new total = 896 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 = 6 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) = 5.015 | 5.015 | 5.015 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3447.7771 0 -3447.7771 12331.126 120 0 -3487.517 0 -3487.517 121049.39 Loop time of 1.05223 on 1 procs for 120 steps with 896 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 = -3447.77710852 -3487.51360899 -3487.51698273 Force two-norm initial, final = 34.0005 0.349131 Force max component initial, final = 6.45835 0.0531188 Final line search alpha, max atom move = 0.766587 0.0407202 Iterations, force evaluations = 120 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 97.69 Neigh | 0.007704 | 0.007704 | 0.007704 | 0.0 | 0.73 Comm | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006035 | | | 0.57 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6787 ave 6787 max 6787 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: 171848 ave 171848 max 171848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171848 Ave neighs/atom = 191.795 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -3487.517 0 -3487.517 121049.39 8281.6366 729 0 -3615.3815 0 -3615.3815 28846.63 9328.8534 Loop time of 2.68993 on 1 procs for 609 steps with 896 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 = -3487.51698273 -3615.37829789 -3615.38147254 Force two-norm initial, final = 617.426 5.64618 Force max component initial, final = 528.93 3.29885 Final line search alpha, max atom move = 9.16913e-05 0.000302476 Iterations, force evaluations = 609 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5493 | 2.5493 | 2.5493 | 0.0 | 94.77 Neigh | 0.029441 | 0.029441 | 0.029441 | 0.0 | 1.09 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.086 | | | 3.20 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188 ave 6188 max 6188 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: 152148 ave 152148 max 152148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152148 Ave neighs/atom = 169.808 Neighbor list builds = 8 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) = 5.15 | 5.15 | 5.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3615.3815 0 -3615.3815 28846.63 Loop time of 1.90735e-06 on 1 procs for 0 steps with 896 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196 ave 6196 max 6196 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: 150720 ave 150720 max 150720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150720 Ave neighs/atom = 168.214 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) = 5.15 | 5.15 | 5.15 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 -3615.3815 -3615.3815 18.421517 86.618495 5.8464501 28846.63 28846.63 69.64055 87177.498 -707.24912 2.2424 1826.2626 Loop time of 2.14577e-06 on 1 procs for 0 steps with 896 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 | | 2.146e-06 | | |100.00 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75360 ave 75360 max 75360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150720 ave 150720 max 150720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150720 Ave neighs/atom = 168.214 Neighbor list builds = 0 Dangerous builds = 0 896 -3615.38147254334 eV 2.2424000027798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04