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 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19145 5.44989 5.97415 Created 1757 atoms create_atoms CPU = 0.000694036 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19145 5.44989 5.97415 Created 1757 atoms create_atoms CPU = 0.000576973 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 21 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 59 atoms, new total = 3455 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.503 | 7.503 | 7.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13291.976 0 -13291.976 1173.187 412 0 -13524.868 0 -13524.868 -59376.604 Loop time of 13.5912 on 1 procs for 412 steps with 3455 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 = -13291.9764471 -13524.8543174 -13524.8678275 Force two-norm initial, final = 59.5411 0.37221 Force max component initial, final = 6.5804 0.0559299 Final line search alpha, max atom move = 0.563325 0.0315067 Iterations, force evaluations = 412 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 97.64 Neigh | 0.20342 | 0.20342 | 0.20342 | 0.0 | 1.50 Comm | 0.060175 | 0.060175 | 0.060175 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05772 | | | 0.42 Nlocal: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12333 ave 12333 max 12333 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: 700918 ave 700918 max 700918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700918 Ave neighs/atom = 202.871 Neighbor list builds = 10 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412 0 -13524.868 0 -13524.868 -59376.604 42895.792 441 0 -13555.404 0 -13555.404 -12526.048 41396.661 Loop time of 0.569077 on 1 procs for 29 steps with 3455 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13524.8678275 -13555.4014875 -13555.4038828 Force two-norm initial, final = 2153.72 9.54996 Force max component initial, final = 1892.93 6.33441 Final line search alpha, max atom move = 0.000113912 0.000721563 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53649 | 0.53649 | 0.53649 | 0.0 | 94.27 Neigh | 0.019813 | 0.019813 | 0.019813 | 0.0 | 3.48 Comm | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0104 | | | 1.83 Nlocal: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12431 ave 12431 max 12431 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: 729822 ave 729822 max 729822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729822 Ave neighs/atom = 211.236 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 8.033 | 8.033 | 8.033 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13555.404 0 -13555.404 -12526.048 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3455 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: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12446 ave 12446 max 12446 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: 737566 ave 737566 max 737566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737566 Ave neighs/atom = 213.478 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) = 8.033 | 8.033 | 8.033 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 -13555.404 -13555.404 52.625109 88.416621 8.8968934 -12526.048 -12526.048 238.30343 -37956.388 139.94122 2.2775201 7772.9042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3455 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: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12446 ave 12446 max 12446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 368783 ave 368783 max 368783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737566 ave 737566 max 737566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737566 Ave neighs/atom = 213.478 Neighbor list builds = 0 Dangerous builds = 0 3455 -13555.4038828303 eV 2.27752014922153 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14