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 = 3.52 3.52 3.52 Created orthogonal box = (0 -62.1791 0) to (35.8971 62.1791 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52263 5.57986 6.09682 Created 1250 atoms create_atoms CPU = 0.000518799 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52263 5.57986 6.09682 Created 1250 atoms create_atoms CPU = 0.000402927 secs 1250 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 33 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2478 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.526 | 6.526 | 6.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10959.196 0 -10959.196 2756.927 27 0 -10995.664 0 -10995.664 -2352.6928 Loop time of 0.428937 on 1 procs for 27 steps with 2478 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 = -10959.1957385 -10995.6537492 -10995.6639057 Force two-norm initial, final = 38.5308 0.355008 Force max component initial, final = 6.4726 0.053525 Final line search alpha, max atom move = 0.499176 0.0267184 Iterations, force evaluations = 27 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41154 | 0.41154 | 0.41154 | 0.0 | 95.94 Neigh | 0.011242 | 0.011242 | 0.011242 | 0.0 | 2.62 Comm | 0.0035193 | 0.0035193 | 0.0035193 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002635 | | | 0.61 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10796 ave 10796 max 10796 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: 432676 ave 432676 max 432676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432676 Ave neighs/atom = 174.607 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.526 | 6.526 | 6.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -10995.664 0 -10995.664 -2352.6928 27216.815 29 0 -10995.689 0 -10995.689 -700.32181 27191.629 Loop time of 0.0378201 on 1 procs for 2 steps with 2478 atoms 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10995.6639057 -10995.6873821 -10995.6887761 Force two-norm initial, final = 55.8236 0.365489 Force max component initial, final = 53.6369 0.0658286 Final line search alpha, max atom move = 0.000101393 6.6746e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036768 | 0.036768 | 0.036768 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007854 | | | 2.08 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10796 ave 10796 max 10796 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: 432728 ave 432728 max 432728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432728 Ave neighs/atom = 174.628 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.664 | 6.664 | 6.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10995.689 0 -10995.689 -700.32181 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2478 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 | | 1.192e-06 | | |100.00 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10796 ave 10796 max 10796 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: 432752 ave 432752 max 432752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432752 Ave neighs/atom = 174.638 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) = 6.664 | 6.664 | 6.664 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 -10995.689 -10995.689 35.897118 124.35825 6.0911746 -700.32181 -700.32181 -3.8787365 -2096.5399 -0.54682069 2.2459002 945.74219 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2478 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 | | 1.192e-06 | | |100.00 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10796 ave 10796 max 10796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216376 ave 216376 max 216376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432752 ave 432752 max 432752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432752 Ave neighs/atom = 174.638 Neighbor list builds = 0 Dangerous builds = 0 2478 -10995.6887760604 eV 2.2459001825906 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00