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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -41.6305 0) to (50.9824 41.6305 8.6176) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82656 5.35204 5.74507 Created 1689 atoms create_atoms CPU = 0.000771046 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82656 5.35204 5.74507 Created 1689 atoms create_atoms CPU = 0.000644207 secs 1689 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3312 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.98 | 12.98 | 12.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14331.828 0 -14331.828 16977.579 44 0 -14463.423 0 -14463.423 -15496.634 Loop time of 2.10653 on 1 procs for 44 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14331.8279594 -14463.4112849 -14463.4225958 Force two-norm initial, final = 156.544 0.298285 Force max component initial, final = 12.9246 0.0209394 Final line search alpha, max atom move = 1 0.0209394 Iterations, force evaluations = 44 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0627 | 2.0627 | 2.0627 | 0.0 | 97.92 Neigh | 0.028199 | 0.028199 | 0.028199 | 0.0 | 1.34 Comm | 0.0094607 | 0.0094607 | 0.0094607 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006199 | | | 0.29 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14901 ave 14901 max 14901 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: 1.07163e+06 ave 1.07163e+06 max 1.07163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1071634 Ave neighs/atom = 323.561 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.98 | 12.98 | 12.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -14463.423 0 -14463.423 -15496.634 36580.392 48 0 -14464.16 0 -14464.16 -6050.8681 36374.096 Loop time of 0.150403 on 1 procs for 4 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14463.4225958 -14464.159582 -14464.1595881 Force two-norm initial, final = 366.636 0.672136 Force max component initial, final = 269.46 0.524083 Final line search alpha, max atom move = 0.00489283 0.00256425 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14816 | 0.14816 | 0.14816 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001655 | | | 1.10 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14500 ave 14500 max 14500 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: 1.06857e+06 ave 1.06857e+06 max 1.06857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1068574 Ave neighs/atom = 322.637 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14464.16 0 -14464.16 -6050.8681 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14522 ave 14522 max 14522 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: 1.07271e+06 ave 1.07271e+06 max 1.07271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072712 Ave neighs/atom = 323.886 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) = 12.49 | 12.49 | 12.49 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 -14464.16 -14464.16 50.833349 83.260977 8.5941313 -6050.8681 -6050.8681 -9.0589478 -18166.567 23.021531 2.3186246 1603.5036 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536356 ave 536356 max 536356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07271e+06 ave 1.07271e+06 max 1.07271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072712 Ave neighs/atom = 323.886 Neighbor list builds = 0 Dangerous builds = 0 3312 -14464.1595881334 eV 2.31862463863459 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02