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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -65.9949 0) to (46.6626 65.9949 5.70075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.96457 6.4021 5.70075 Created 1079 atoms create_atoms CPU = 0.000540018 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.96457 6.4021 5.70075 Created 1079 atoms create_atoms CPU = 0.000445127 secs 1079 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 35 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 2143 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.625 | 5.625 | 5.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7118.3496 0 -7118.3496 9867.5803 29 0 -7188.5265 0 -7188.5265 1440.3705 Loop time of 0.28868 on 1 procs for 29 steps with 2143 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7118.34962526 -7188.51943548 -7188.52654768 Force two-norm initial, final = 54.2123 0.24358 Force max component initial, final = 6.86762 0.0782424 Final line search alpha, max atom move = 1 0.0782424 Iterations, force evaluations = 29 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27524 | 0.27524 | 0.27524 | 0.0 | 95.35 Neigh | 0.0074999 | 0.0074999 | 0.0074999 | 0.0 | 2.60 Comm | 0.0033872 | 0.0033872 | 0.0033872 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002549 | | | 0.88 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8984 ave 8984 max 8984 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: 283278 ave 283278 max 283278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283278 Ave neighs/atom = 132.188 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -7188.5265 0 -7188.5265 1440.3705 35110.853 31 0 -7188.5526 0 -7188.5526 323.77562 35163.179 Loop time of 0.016206 on 1 procs for 2 steps with 2143 atoms 123.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7188.52654768 -7188.55085826 -7188.55264801 Force two-norm initial, final = 41.5595 0.962597 Force max component initial, final = 36.2394 0.719338 Final line search alpha, max atom move = 0.000178176 0.000128169 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015505 | 0.015505 | 0.015505 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005219 | | | 3.22 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970 ave 8970 max 8970 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: 282934 ave 282934 max 282934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282934 Ave neighs/atom = 132.027 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.763 | 5.763 | 5.763 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7188.5526 0 -7188.5526 323.77562 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970 ave 8970 max 8970 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: 282896 ave 282896 max 282896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282896 Ave neighs/atom = 132.009 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) = 5.763 | 5.763 | 5.763 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 -7188.5526 -7188.5526 46.670809 131.98987 5.7082397 323.77562 323.77562 26.928664 911.57917 32.819017 2.6521566 1000.0329 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970 ave 8970 max 8970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141448 ave 141448 max 141448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282896 ave 282896 max 282896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282896 Ave neighs/atom = 132.009 Neighbor list builds = 0 Dangerous builds = 0 2143 -7188.55264801455 eV 2.65215664240961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00