LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -61.1835 0) to (61.1796 61.1835 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3838 5.3838 3.86934 Created 1002 atoms create_atoms CPU = 0.000402212 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3838 5.3838 3.86934 Created 1002 atoms create_atoms CPU = 0.000309944 secs 1002 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 15 30 1 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1980 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6273.7132 0 -6273.7132 3643.119 373 0 -6327.6524 0 -6327.6524 -8913.9262 Loop time of 5.43838 on 1 procs for 373 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6273.71315867 -6327.65239952 -6327.65239952 Force two-norm initial, final = 69.1346 6.85842e-06 Force max component initial, final = 16.8775 1.41734e-06 Final line search alpha, max atom move = 1 1.41734e-06 Iterations, force evaluations = 373 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3433 | 5.3433 | 5.3433 | 0.0 | 98.25 Neigh | 0.015191 | 0.015191 | 0.015191 | 0.0 | 0.28 Comm | 0.049422 | 0.049422 | 0.049422 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03047 | | | 0.56 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12230 ave 12230 max 12230 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: 290580 ave 290580 max 290580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290580 Ave neighs/atom = 146.758 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 : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.634 | 5.634 | 5.634 Mbytes Step Temp E_pair E_mol TotEng Press Volume 373 0 -6327.6524 0 -6327.6524 -8913.9262 28967.242 1373 0 -6328.0305 0 -6328.0305 -1541.2591 28818.273 Loop time of 14.7777 on 1 procs for 1000 steps with 1980 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6327.65239952 -6328.0305009 -6328.0305009 Force two-norm initial, final = 206.797 0.00655285 Force max component initial, final = 148.849 0.00388553 Final line search alpha, max atom move = 0.182746 0.000710063 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.216 | 14.216 | 14.216 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.84 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4379 | | | 2.96 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12220 ave 12220 max 12220 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: 285724 ave 285724 max 285724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285724 Ave neighs/atom = 144.305 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 6.153 | 6.153 | 6.153 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6328.0305 0 -6328.0305 -1541.2591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12230 ave 12230 max 12230 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: 306724 ave 306724 max 306724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306724 Ave neighs/atom = 154.911 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.153 | 6.153 | 6.153 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 -6328.0305 -6328.0305 61.031602 122.36692 3.8587724 -1541.2591 -1541.2591 -0.17457902 -4623.3874 -0.21542948 2.4706918 732.59009 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12230 ave 12230 max 12230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153362 ave 153362 max 153362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306724 ave 306724 max 306724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306724 Ave neighs/atom = 154.911 Neighbor list builds = 0 Dangerous builds = 0 1980 -6328.03050089755 eV 2.47069180413326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20