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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -65.2831 0) to (46.1593 65.2831 5.63926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.88945 6.33305 5.63926 Created 1080 atoms create_atoms CPU = 0.000533104 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.88945 6.33305 5.63926 Created 1080 atoms create_atoms CPU = 0.000417948 secs 1080 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 33 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.038 | 6.038 | 6.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7161.1959 0 -7161.1959 11262.711 53 0 -7251.5592 0 -7251.5592 1773.1124 Loop time of 0.524138 on 1 procs for 53 steps with 2144 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7161.19593871 -7251.55229324 -7251.55918545 Force two-norm initial, final = 63.2451 0.188932 Force max component initial, final = 8.21579 0.0113851 Final line search alpha, max atom move = 1 0.0113851 Iterations, force evaluations = 53 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49848 | 0.49848 | 0.49848 | 0.0 | 95.10 Neigh | 0.014787 | 0.014787 | 0.014787 | 0.0 | 2.82 Comm | 0.0063212 | 0.0063212 | 0.0063212 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004549 | | | 0.87 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10792 ave 10792 max 10792 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: 297408 ave 297408 max 297408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297408 Ave neighs/atom = 138.716 Neighbor list builds = 2 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.038 | 6.038 | 6.038 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -7251.5592 0 -7251.5592 1773.1124 33986.977 56 0 -7251.6374 0 -7251.6374 424.84817 34035.562 Loop time of 0.0348639 on 1 procs for 3 steps with 2144 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7251.55918545 -7251.63272495 -7251.63735503 Force two-norm initial, final = 68.6667 6.01052 Force max component initial, final = 68.3459 5.69441 Final line search alpha, max atom move = 7.24661e-05 0.000412651 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033454 | 0.033454 | 0.033454 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001078 | | | 3.09 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824 ave 10824 max 10824 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: 297200 ave 297200 max 297200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297200 Ave neighs/atom = 138.619 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.176 | 6.176 | 6.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7251.6374 0 -7251.6374 424.84817 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10800 ave 10800 max 10800 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: 296656 ave 296656 max 296656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296656 Ave neighs/atom = 138.366 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) = 6.176 | 6.176 | 6.176 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 -7251.6374 -7251.6374 46.261087 130.56627 5.6348985 424.84817 424.84817 268.64714 915.86738 90.029981 2.6308523 1491.0703 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10800 ave 10800 max 10800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148328 ave 148328 max 148328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296656 ave 296656 max 296656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296656 Ave neighs/atom = 138.366 Neighbor list builds = 0 Dangerous builds = 0 2144 -3370.99735502658 eV 2.63085227414647 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00