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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -72.4804 0) to (41.8445 72.4804 6.26104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6209 5.7693 6.26104 Created 1609 atoms create_atoms CPU = 0.000654936 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6209 5.7693 6.26104 Created 1609 atoms create_atoms CPU = 0.00053215 secs 1609 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 27 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3192 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 14.59 | 14.59 | 14.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11244.392 0 -11244.392 -330.58827 28 0 -11271.132 0 -11271.132 -7231.32 Loop time of 1.63679 on 1 procs for 28 steps with 3192 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 = -11244.3916902 -11271.1234262 -11271.1318524 Force two-norm initial, final = 26.0774 0.248536 Force max component initial, final = 6.70775 0.0319814 Final line search alpha, max atom move = 1 0.0319814 Iterations, force evaluations = 28 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6008 | 1.6008 | 1.6008 | 0.0 | 97.80 Neigh | 0.026229 | 0.026229 | 0.026229 | 0.0 | 1.60 Comm | 0.0063257 | 0.0063257 | 0.0063257 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00343 | | | 0.21 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22957 ave 22957 max 22957 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: 1.46047e+06 ave 1.46047e+06 max 1.46047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1460470 Ave neighs/atom = 457.541 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.59 | 14.59 | 14.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -11271.132 0 -11271.132 -7231.32 37978.281 31 0 -11271.383 0 -11271.383 -2286.6299 37837.98 Loop time of 0.223498 on 1 procs for 3 steps with 3192 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11271.1318524 -11271.3834024 -11271.3834654 Force two-norm initial, final = 191.396 0.268686 Force max component initial, final = 142.938 0.0363328 Final line search alpha, max atom move = 0.00069242 2.51576e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22066 | 0.22066 | 0.22066 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002087 | | | 0.93 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22976 ave 22976 max 22976 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: 1.46295e+06 ave 1.46295e+06 max 1.46295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1462946 Ave neighs/atom = 458.316 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 14.1 | 14.1 | 14.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11271.383 0 -11271.383 -2286.6299 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22981 ave 22981 max 22981 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: 1.4638e+06 ave 1.4638e+06 max 1.4638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1463798 Ave neighs/atom = 458.583 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) = 14.1 | 14.1 | 14.1 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 -11271.383 -11271.383 41.774003 144.96079 6.2484357 -2286.6299 -2286.6299 -1.5358515 -6859.1853 0.83132804 2.2655363 1052.2218 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22981 ave 22981 max 22981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731899 ave 731899 max 731899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.4638e+06 ave 1.4638e+06 max 1.4638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1463798 Ave neighs/atom = 458.583 Neighbor list builds = 0 Dangerous builds = 0 3192 -11271.3834654363 eV 2.26553629387378 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02