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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -69.1297 0) to (34.5628 69.1297 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.20809 5.20809 4.04527 Created 586 atoms create_atoms CPU = 0.000217915 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.20809 5.20809 4.04527 Created 586 atoms create_atoms CPU = 0.000106812 secs 586 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 30 1 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1156 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.477 | 5.477 | 5.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3928.3693 0 -3928.3693 -1874.0561 20 0 -3933.1262 0 -3933.1262 -4343.2568 Loop time of 0.205912 on 1 procs for 20 steps with 1156 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3928.36930261 -3933.12325186 -3933.12624933 Force two-norm initial, final = 10.4295 0.09626 Force max component initial, final = 3.59494 0.013683 Final line search alpha, max atom move = 1 0.013683 Iterations, force evaluations = 20 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20282 | 0.20282 | 0.20282 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001071 | | | 0.52 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 255808 ave 255808 max 255808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255808 Ave neighs/atom = 221.287 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.477 | 5.477 | 5.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -3933.1262 0 -3933.1262 -4343.2568 19330.85 24 0 -3933.2542 0 -3933.2542 -521.85856 19237.429 Loop time of 0.037071 on 1 procs for 4 steps with 1156 atoms 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3933.12624933 -3933.25361992 -3933.25415333 Force two-norm initial, final = 73.1979 0.116175 Force max component initial, final = 54.8866 0.0211035 Final line search alpha, max atom move = 0.000492439 1.03922e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035775 | 0.035775 | 0.035775 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009532 | | | 2.57 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 244696 ave 244696 max 244696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244696 Ave neighs/atom = 211.675 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3933.2542 0 -3933.2542 -521.85856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 250840 ave 250840 max 250840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250840 Ave neighs/atom = 216.99 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) = 5.615 | 5.615 | 5.615 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 -3933.2542 -3933.2542 34.498324 138.25931 4.0332452 -521.85856 -521.85856 -1.7543107 -1563.0788 -0.74251937 2.5025815 570.22661 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125420 ave 125420 max 125420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250840 ave 250840 max 250840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250840 Ave neighs/atom = 216.99 Neighbor list builds = 0 Dangerous builds = 0 1156 -3933.25415332803 eV 2.50258150342251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00