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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -44.2083 0) to (54.1394 44.2083 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19145 5.44989 5.97415 Created 1756 atoms create_atoms CPU = 0.000480175 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19145 5.44989 5.97415 Created 1756 atoms create_atoms CPU = 0.000437021 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 58 atoms, new total = 3454 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) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13306.738 0 -13306.738 -740.18424 772 0 -13521.326 0 -13521.326 -64178.835 Loop time of 15.9636 on 1 procs for 772 steps with 3454 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 = -13306.7383551 -13521.3123408 -13521.3255938 Force two-norm initial, final = 51.4235 0.364076 Force max component initial, final = 7.76889 0.0415023 Final line search alpha, max atom move = 1 0.0415023 Iterations, force evaluations = 772 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.576 | 15.576 | 15.576 | 0.0 | 97.57 Neigh | 0.1828 | 0.1828 | 0.1828 | 0.0 | 1.15 Comm | 0.097633 | 0.097633 | 0.097633 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1073 | | | 0.67 Nlocal: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9873 ave 9873 max 9873 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: 469672 ave 469672 max 469672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469672 Ave neighs/atom = 135.979 Neighbor list builds = 13 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 : 772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 772 0 -13521.326 0 -13521.326 -64178.835 42895.855 801 0 -13553.69 0 -13553.69 -16165.948 41374.728 Loop time of 0.383048 on 1 procs for 29 steps with 3454 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13521.3255938 -13553.6828874 -13553.6899481 Force two-norm initial, final = 2236.77 11.3894 Force max component initial, final = 1963.35 7.90284 Final line search alpha, max atom move = 5.03832e-05 0.00039817 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35657 | 0.35657 | 0.35657 | 0.0 | 93.09 Neigh | 0.014244 | 0.014244 | 0.014244 | 0.0 | 3.72 Comm | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01004 | | | 2.62 Nlocal: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10020 ave 10020 max 10020 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: 480064 ave 480064 max 480064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480064 Ave neighs/atom = 138.988 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) = 6.7 | 6.7 | 6.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13553.69 0 -13553.69 -16165.948 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3454 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: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10032 ave 10032 max 10032 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: 483120 ave 483120 max 483120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483120 Ave neighs/atom = 139.873 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) = 6.7 | 6.7 | 6.7 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 -13553.69 -13553.69 52.612608 88.416664 8.8942882 -16165.948 -16165.948 -297.39553 -48006.519 -193.92855 2.2210106 8095.807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3454 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: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10032 ave 10032 max 10032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241560 ave 241560 max 241560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483120 ave 483120 max 483120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483120 Ave neighs/atom = 139.873 Neighbor list builds = 0 Dangerous builds = 0 3454 -13553.689948088 eV 2.22101061258969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16