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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -55.8797 0) to (39.5103 55.8797 5.23326) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23846 6.37182 5.23326 Created 916 atoms create_atoms CPU = 0.000392914 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23846 6.37182 5.23326 Created 916 atoms create_atoms CPU = 0.000364065 secs 916 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 29 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.581 | 5.581 | 5.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7163.0703 0 -7163.0703 16326.624 496 0 -7324.803 0 -7324.803 -74588.453 Loop time of 7.40151 on 1 procs for 496 steps with 1816 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7163.07029254 -7324.79594268 -7324.80304998 Force two-norm initial, final = 136.937 0.248311 Force max component initial, final = 36.3384 0.0387913 Final line search alpha, max atom move = 1 0.0387913 Iterations, force evaluations = 496 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1983 | 7.1983 | 7.1983 | 0.0 | 97.26 Neigh | 0.10079 | 0.10079 | 0.10079 | 0.0 | 1.36 Comm | 0.062668 | 0.062668 | 0.062668 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0397 | | | 0.54 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728 ave 9728 max 9728 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: 279178 ave 279178 max 279178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279178 Ave neighs/atom = 153.732 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 : 496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.589 | 5.589 | 5.589 Mbytes Step Temp E_pair E_mol TotEng Press Volume 496 0 -7324.803 0 -7324.803 -74588.453 23108.205 527 0 -7347.4576 0 -7347.4576 -13553.67 22182.593 Loop time of 0.283067 on 1 procs for 31 steps with 1816 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7324.80304998 -7347.45547488 -7347.457605 Force two-norm initial, final = 1483.39 14.6319 Force max component initial, final = 1222.35 10.6856 Final line search alpha, max atom move = 0.000854152 0.00912709 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26538 | 0.26538 | 0.26538 | 0.0 | 93.75 Neigh | 0.0084221 | 0.0084221 | 0.0084221 | 0.0 | 2.98 Comm | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007131 | | | 2.52 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9865 ave 9865 max 9865 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: 290514 ave 290514 max 290514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290514 Ave neighs/atom = 159.975 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.726 | 5.726 | 5.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7347.4576 0 -7347.4576 -13553.67 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863 ave 9863 max 9863 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: 290852 ave 290852 max 290852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290852 Ave neighs/atom = 160.161 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) = 5.726 | 5.726 | 5.726 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 -7347.4576 -7347.4576 38.331042 111.75931 5.1781899 -13553.67 -13553.67 748.74786 -42048.267 638.50865 2.3591697 5469.2403 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863 ave 9863 max 9863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145426 ave 145426 max 145426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 290852 ave 290852 max 290852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290852 Ave neighs/atom = 160.161 Neighbor list builds = 0 Dangerous builds = 0 1816 -7347.45760500151 eV 2.35916969375692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08