LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -66.1267 0) to (66.1227 66.1267 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.30912 5.30912 3.99462 Created 1098 atoms create_atoms CPU = 0.000393867 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.30912 5.30912 3.99462 Created 1098 atoms create_atoms CPU = 0.00028801 secs 1098 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 18 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2168 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 18 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7085.6389 0 -7085.6389 573.66786 319 0 -7104.1251 0 -7104.1251 -2817.2572 Loop time of 8.37336 on 1 procs for 319 steps with 2168 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 = -7085.63894338 -7104.12514145 -7104.12514145 Force two-norm initial, final = 17.1733 1.2342e-05 Force max component initial, final = 3.44772 2.36177e-06 Final line search alpha, max atom move = 1 2.36177e-06 Iterations, force evaluations = 319 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2934 | 8.2934 | 8.2934 | 0.0 | 99.05 Neigh | 0.00512 | 0.00512 | 0.00512 | 0.0 | 0.06 Comm | 0.047693 | 0.047693 | 0.047693 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02711 | | | 0.32 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12682 ave 12682 max 12682 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: 283972 ave 283972 max 283972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283972 Ave neighs/atom = 130.983 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 : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319 0 -7104.1251 0 -7104.1251 -2817.2572 34932.697 327 0 -7104.2493 0 -7104.2493 -872.46033 34760.151 Loop time of 0.643221 on 1 procs for 8 steps with 2168 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7104.12514145 -7104.24927077 -7104.24927077 Force two-norm initial, final = 70.7469 0.529348 Force max component initial, final = 53.7574 0.521786 Final line search alpha, max atom move = 3.29474e-08 1.71915e-08 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63066 | 0.63066 | 0.63066 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009684 | | | 1.51 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12712 ave 12712 max 12712 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: 285504 ave 285504 max 285504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285504 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 18 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.787 | 5.787 | 5.787 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7104.2493 0 -7104.2493 -872.46033 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12712 ave 12712 max 12712 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: 285688 ave 285688 max 285688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285688 Ave neighs/atom = 131.775 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.787 | 5.787 | 5.787 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 -7104.2493 -7104.2493 65.965298 132.25333 3.9843686 -872.46033 -872.46033 -3.6584658 -2637.7112 23.988624 2.5086236 1031.6302 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12712 ave 12712 max 12712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142844 ave 142844 max 142844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285688 ave 285688 max 285688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285688 Ave neighs/atom = 131.775 Neighbor list builds = 0 Dangerous builds = 0 2168 -7104.24927076779 eV 2.50862356494297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09