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 -39.1877 0) to (47.9909 39.1877 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48468 5.038 5.40796 Created 1689 atoms create_atoms CPU = 0.000466824 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48468 5.038 5.40796 Created 1689 atoms create_atoms CPU = 0.000390053 secs 1689 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 = 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 81 atoms, new total = 3297 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 = 13 21 3 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) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12565.082 0 -12565.082 25851.503 800 0 -12940.785 0 -12940.785 302674.14 Loop time of 30.9009 on 1 procs for 800 steps with 3297 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12565.0815496 -12940.7725984 -12940.7847255 Force two-norm initial, final = 195.103 0.641214 Force max component initial, final = 36.0062 0.0534393 Final line search alpha, max atom move = 0.30727 0.0164203 Iterations, force evaluations = 800 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.422 | 30.422 | 30.422 | 0.0 | 98.45 Neigh | 0.25534 | 0.25534 | 0.25534 | 0.0 | 0.83 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1083 | | | 0.35 Nlocal: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11693 ave 11693 max 11693 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: 639132 ave 639132 max 639132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639132 Ave neighs/atom = 193.853 Neighbor list builds = 14 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 : 800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.47 | 7.47 | 7.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 800 0 -12940.785 0 -12940.785 302674.14 30511.538 853 0 -13130.885 0 -13130.885 38179.799 33044.522 Loop time of 0.988066 on 1 procs for 53 steps with 3297 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 = -12940.7847255 -13130.8756222 -13130.8853471 Force two-norm initial, final = 8356.82 24.7821 Force max component initial, final = 6733.4 15.9634 Final line search alpha, max atom move = 7.72884e-05 0.00123379 Iterations, force evaluations = 53 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9441 | 0.9441 | 0.9441 | 0.0 | 95.55 Neigh | 0.023915 | 0.023915 | 0.023915 | 0.0 | 2.42 Comm | 0.0037992 | 0.0037992 | 0.0037992 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01626 | | | 1.65 Nlocal: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11198 ave 11198 max 11198 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: 586022 ave 586022 max 586022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586022 Ave neighs/atom = 177.744 Neighbor list builds = 2 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 = 14 21 3 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) = 7.223 | 7.223 | 7.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13130.885 0 -13130.885 38179.799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3297 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: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11148 ave 11148 max 11148 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: 581310 ave 581310 max 581310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581310 Ave neighs/atom = 176.315 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) = 7.223 | 7.223 | 7.223 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 -13130.885 -13130.885 50.227003 78.375457 8.3942543 38179.799 38179.799 -810.05747 115925.09 -575.63974 2.1811242 7473.4249 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3297 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: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11148 ave 11148 max 11148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290655 ave 290655 max 290655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581310 ave 581310 max 581310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581310 Ave neighs/atom = 176.315 Neighbor list builds = 0 Dangerous builds = 0 3297 -13130.8853470626 eV 2.1811241725843 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32