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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -37.9315 0) to (18.964 37.9315 3.52152) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57751 4.57751 3.52152 Created 233 atoms create_atoms CPU = 0.000206947 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57751 4.57751 3.52152 Created 233 atoms create_atoms CPU = 8.58307e-05 secs 233 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 25 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 460 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2634.396 0 -2634.396 3520.0889 24 0 -2647.5307 0 -2647.5307 -7848.9576 Loop time of 8.96097 on 1 procs for 24 steps with 460 atoms 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2634.39604118 -2647.52817943 -2647.53069843 Force two-norm initial, final = 23.9195 0.16394 Force max component initial, final = 7.56021 0.0423585 Final line search alpha, max atom move = 1 0.0423585 Iterations, force evaluations = 24 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9583 | 8.9583 | 8.9583 | 0.0 | 99.97 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.01 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005574 | | | 0.01 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 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: 37432 ave 37432 max 37432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37432 Ave neighs/atom = 81.3739 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -2647.5307 0 -2647.5307 -7848.9576 5066.2829 27 0 -2647.5753 0 -2647.5753 -810.40972 5048.9399 Loop time of 1.41824 on 1 procs for 3 steps with 460 atoms 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2647.53069843 -2647.57512329 -2647.57527557 Force two-norm initial, final = 36.0748 0.183117 Force max component initial, final = 27.8556 0.0422619 Final line search alpha, max atom move = 0.0012154 5.13649e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003848 | | | 0.03 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 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: 37036 ave 37036 max 37036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37036 Ave neighs/atom = 80.513 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2647.5753 0 -2647.5753 -810.40972 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 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: 37888 ave 37888 max 37888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37888 Ave neighs/atom = 82.3652 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) = 4.598 | 4.598 | 4.598 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 -2647.5753 -2647.5753 18.924039 75.862943 3.516873 -810.40972 -810.40972 5.3957399 -2429.4918 -7.1330621 2.2307323 278.85291 Loop time of 1.19209e-06 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18944 ave 18944 max 18944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37888 ave 37888 max 37888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37888 Ave neighs/atom = 82.3652 Neighbor list builds = 0 Dangerous builds = 0 460 -1316.53634745678 eV 2.23073227718395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11