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 -53.771 0) to (19.0096 53.771 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92842 5.97415 5.17376 Created 434 atoms create_atoms CPU = 0.000328064 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92842 5.97415 5.17376 Created 434 atoms create_atoms CPU = 0.000283957 secs 434 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 = 6 30 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 852 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 = 6 30 2 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) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3292.7777 0 -3292.7777 -3712.4379 859 0 -3356.5683 0 -3356.5683 -77413.667 Loop time of 4.71316 on 1 procs for 859 steps with 852 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3292.77767042 -3356.56542693 -3356.56831102 Force two-norm initial, final = 8.47409 0.177456 Force max component initial, final = 3.02246 0.0195779 Final line search alpha, max atom move = 1 0.0195779 Iterations, force evaluations = 859 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5616 | 4.5616 | 4.5616 | 0.0 | 96.78 Neigh | 0.050025 | 0.050025 | 0.050025 | 0.0 | 1.06 Comm | 0.064511 | 0.064511 | 0.064511 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03706 | | | 0.79 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 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: 113160 ave 113160 max 113160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113160 Ave neighs/atom = 132.817 Neighbor list builds = 16 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 859 0 -3356.5683 0 -3356.5683 -77413.667 10576.894 904 0 -3376.3911 0 -3376.3911 -4894.9275 10024.843 Loop time of 0.152518 on 1 procs for 45 steps with 852 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3356.56831102 -3376.3906238 -3376.39114224 Force two-norm initial, final = 826.662 4.04348 Force max component initial, final = 728.903 3.20269 Final line search alpha, max atom move = 0.000566696 0.00181495 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14469 | 0.14469 | 0.14469 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006097 | | | 4.00 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695 ave 5695 max 5695 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: 113288 ave 113288 max 113288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113288 Ave neighs/atom = 132.967 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 30 2 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3376.3911 0 -3376.3911 -4894.9275 Loop time of 2.14577e-06 on 1 procs for 0 steps with 852 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: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 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: 121020 ave 121020 max 121020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121020 Ave neighs/atom = 142.042 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) = 5.13 | 5.13 | 5.13 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 -3376.3911 -3376.3911 18.837135 107.54198 4.9486265 -4894.9275 -4894.9275 120.3916 -15294.756 489.58204 2.3037578 2473.1653 Loop time of 2.14577e-06 on 1 procs for 0 steps with 852 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: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60510 ave 60510 max 60510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121020 ave 121020 max 121020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121020 Ave neighs/atom = 142.042 Neighbor list builds = 0 Dangerous builds = 0 852 -3376.39114223682 eV 2.30375779442532 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05