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 = 4.05 4.05 4.05 Created orthogonal box = (0 -41.3061 0) to (35.7686 41.3061 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.42001 6.35416 7.01481 Created 630 atoms create_atoms CPU = 0.000289917 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.42001 6.35416 7.01481 Created 629 atoms create_atoms CPU = 0.000201941 secs 629 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 22 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1234 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4114.1929 0 -4114.1929 4191.1071 62 0 -4138.4198 0 -4138.4198 -338.63307 Loop time of 0.357788 on 1 procs for 62 steps with 1234 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4114.19293514 -4138.41655188 -4138.41980256 Force two-norm initial, final = 28.8825 0.117365 Force max component initial, final = 4.70463 0.0297401 Final line search alpha, max atom move = 1 0.0297401 Iterations, force evaluations = 62 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34535 | 0.34535 | 0.34535 | 0.0 | 96.52 Neigh | 0.0042729 | 0.0042729 | 0.0042729 | 0.0 | 1.19 Comm | 0.004519 | 0.004519 | 0.004519 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003647 | | | 1.02 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 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: 158866 ave 158866 max 158866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158866 Ave neighs/atom = 128.741 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -4138.4198 0 -4138.4198 -338.63307 20728.232 64 0 -4138.4382 0 -4138.4382 824.93482 20697.598 Loop time of 0.01318 on 1 procs for 2 steps with 1234 atoms 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4138.41980256 -4138.43502756 -4138.43823107 Force two-norm initial, final = 25.024 1.41311 Force max component initial, final = 23.5351 1.08126 Final line search alpha, max atom move = 0.000183514 0.000198425 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012517 | 0.012517 | 0.012517 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005169 | | | 3.92 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 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: 159110 ave 159110 max 159110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159110 Ave neighs/atom = 128.938 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4138.4382 0 -4138.4382 824.93482 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 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: 159222 ave 159222 max 159222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159222 Ave neighs/atom = 129.029 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) = 5.186 | 5.186 | 5.186 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 -4138.4382 -4138.4382 35.776379 82.612218 7.002922 824.93482 824.93482 83.716993 2321.4296 69.657818 2.5569042 1192.921 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79611 ave 79611 max 79611 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159222 ave 159222 max 159222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159222 Ave neighs/atom = 129.029 Neighbor list builds = 0 Dangerous builds = 0 1234 -4138.43823107207 eV 2.55690416219502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00