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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -47.8547 0) to (16.9178 47.8547 5.63926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63926 6.64593 5.63926 Created 292 atoms create_atoms CPU = 0.000311136 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63926 6.64593 5.63926 Created 292 atoms create_atoms CPU = 0.000185013 secs 292 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 24 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 576 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1894.9374 0 -1894.9374 19904.749 45 0 -1944.2261 0 -1944.2261 5044.5316 Loop time of 0.12898 on 1 procs for 45 steps with 576 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1894.93744212 -1944.22423483 -1944.22614809 Force two-norm initial, final = 48.462 0.104744 Force max component initial, final = 9.72341 0.0119208 Final line search alpha, max atom move = 1 0.0119208 Iterations, force evaluations = 45 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12303 | 0.12303 | 0.12303 | 0.0 | 95.39 Neigh | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 1.88 Comm | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001354 | | | 1.05 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648 ave 4648 max 4648 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: 79672 ave 79672 max 79672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79672 Ave neighs/atom = 138.319 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1944.2261 0 -1944.2261 5044.5316 9131.0326 50 0 -1944.2907 0 -1944.2907 1157.6612 9168.9216 Loop time of 0.009583 on 1 procs for 5 steps with 576 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1944.22614809 -1944.28971405 -1944.29071702 Force two-norm initial, final = 34.1432 1.21388 Force max component initial, final = 30.1009 1.02956 Final line search alpha, max atom move = 0.000455288 0.000468744 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009001 | 0.009001 | 0.009001 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004332 | | | 4.52 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648 ave 4648 max 4648 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: 80048 ave 80048 max 80048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80048 Ave neighs/atom = 138.972 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1944.2907 0 -1944.2907 1157.6612 Loop time of 1.19209e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648 ave 4648 max 4648 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: 79368 ave 79368 max 79368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79368 Ave neighs/atom = 137.792 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) = 4.672 | 4.672 | 4.672 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 -1944.2907 -1944.2907 16.996712 95.70938 5.6363615 1157.6612 1157.6612 -110.87389 3763.6697 -179.81218 2.5786619 442.44895 Loop time of 9.53674e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648 ave 4648 max 4648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39684 ave 39684 max 39684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79368 ave 79368 max 79368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79368 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 576 -901.730717023698 eV 2.57866193868371 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00