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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -79.4519 0) to (39.7238 79.4519 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80236 5.80236 4.21072 Created 714 atoms create_atoms CPU = 0.000259876 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80236 5.80236 4.21072 Created 714 atoms create_atoms CPU = 0.000144005 secs 714 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 ghost atom cutoff = 9 binsize = 4.5, bins = 9 36 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1410 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 ghost atom cutoff = 9 binsize = 4.5, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5239.3482 0 -5239.3482 411.89792 35 0 -5250.1757 0 -5250.1757 -1917.3044 Loop time of 0.278924 on 1 procs for 35 steps with 1410 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5239.34820487 -5250.17196346 -5250.17572411 Force two-norm initial, final = 19.5412 0.106919 Force max component initial, final = 4.35448 0.0243028 Final line search alpha, max atom move = 1 0.0243028 Iterations, force evaluations = 35 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26806 | 0.26806 | 0.26806 | 0.0 | 96.10 Neigh | 0.004632 | 0.004632 | 0.004632 | 0.0 | 1.66 Comm | 0.0040863 | 0.0040863 | 0.0040863 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00215 | | | 0.77 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11073 ave 11073 max 11073 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: 242600 ave 242600 max 242600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242600 Ave neighs/atom = 172.057 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -5250.1757 0 -5250.1757 -1917.3044 26579.185 38 0 -5250.2317 0 -5250.2317 -360.72877 26473.69 Loop time of 0.0265298 on 1 procs for 3 steps with 1410 atoms 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5250.17572411 -5250.2316189 -5250.23165178 Force two-norm initial, final = 39.7965 0.11862 Force max component initial, final = 28.2852 0.0242675 Final line search alpha, max atom move = 0.0028589 6.93784e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025409 | 0.025409 | 0.025409 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008087 | | | 3.05 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11072 ave 11072 max 11072 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: 243924 ave 243924 max 243924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243924 Ave neighs/atom = 172.996 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 ghost atom cutoff = 9 binsize = 4.5, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.679 | 5.679 | 5.679 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5250.2317 0 -5250.2317 -360.72877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1410 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: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11097 ave 11097 max 11097 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: 244288 ave 244288 max 244288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244288 Ave neighs/atom = 173.254 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) = 5.679 | 5.679 | 5.679 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 -5250.2317 -5250.2317 39.641186 158.90378 4.2027505 -360.72877 -360.72877 1.1208613 -1082.3164 -0.99077015 2.7363261 840.99859 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1410 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: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11097 ave 11097 max 11097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122144 ave 122144 max 122144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244288 ave 244288 max 244288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244288 Ave neighs/atom = 173.254 Neighbor list builds = 0 Dangerous builds = 0 1410 -5114.80230798396 eV 2.7363260821333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00