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 = 3.52 3.52 3.52 Created orthogonal box = (0 -36.9216 0) to (45.2152 36.9216 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75466 5.3699 5.74814 Created 1323 atoms create_atoms CPU = 0.000658989 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75466 5.3699 5.74814 Created 1323 atoms create_atoms CPU = 0.000526905 secs 1323 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 11 18 3 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2598 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.928 | 6.928 | 6.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11442.239 0 -11442.239 159.11537 66 0 -11504.665 0 -11504.665 -16183.619 Loop time of 1.38746 on 1 procs for 66 steps with 2598 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11442.2390122 -11504.65465 -11504.6645454 Force two-norm initial, final = 58.4697 0.341719 Force max component initial, final = 11.5659 0.0418103 Final line search alpha, max atom move = 1 0.0418103 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3562 | 1.3562 | 1.3562 | 0.0 | 97.75 Neigh | 0.01646 | 0.01646 | 0.01646 | 0.0 | 1.19 Comm | 0.0074673 | 0.0074673 | 0.0074673 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007295 | | | 0.53 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10163 ave 10163 max 10163 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: 577336 ave 577336 max 577336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577336 Ave neighs/atom = 222.223 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.928 | 6.928 | 6.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -11504.665 0 -11504.665 -16183.619 28788.122 70 0 -11505.33 0 -11505.33 -5684.8707 28616.957 Loop time of 0.0702131 on 1 procs for 4 steps with 2598 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 = -11504.6645454 -11505.3281751 -11505.3304899 Force two-norm initial, final = 314.896 3.49839 Force max component initial, final = 232.746 3.21729 Final line search alpha, max atom move = 5.9934e-05 0.000192825 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06851 | 0.06851 | 0.06851 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001365 | | | 1.94 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10174 ave 10174 max 10174 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: 578628 ave 578628 max 578628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578628 Ave neighs/atom = 222.721 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.066 | 7.066 | 7.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11505.33 0 -11505.33 -5684.8707 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2598 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 | | 2.146e-06 | | |100.00 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 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: 579080 ave 579080 max 579080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579080 Ave neighs/atom = 222.895 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) = 7.066 | 7.066 | 7.066 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 -11505.33 -11505.33 45.092393 73.843183 8.5942851 -5684.8707 -5684.8707 179.63723 -17160.832 -73.417743 2.235224 1466.9442 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289540 ave 289540 max 289540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579080 ave 579080 max 579080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579080 Ave neighs/atom = 222.895 Neighbor list builds = 0 Dangerous builds = 0 2598 -11505.3304898678 eV 2.23522397542693 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01