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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -46.5887 0) to (23.2924 46.5887 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48056 5.48056 3.99461 Created 273 atoms create_atoms CPU = 0.000231981 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48056 5.48056 3.99461 Created 273 atoms create_atoms CPU = 9.89437e-05 secs 273 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 536 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1745.1362 0 -1745.1362 2136.7649 108 0 -1754.725 0 -1754.725 -3745.9651 Loop time of 0.82703 on 1 procs for 108 steps with 536 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1745.13622115 -1754.72500824 -1754.72500824 Force two-norm initial, final = 13.9616 0.0067427 Force max component initial, final = 3.96546 0.00136654 Final line search alpha, max atom move = 0.000244141 3.33627e-07 Iterations, force evaluations = 108 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81592 | 0.81592 | 0.81592 | 0.0 | 98.66 Neigh | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.22 Comm | 0.0060344 | 0.0060344 | 0.0060344 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003286 | | | 0.40 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617 ave 4617 max 4617 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: 69206 ave 69206 max 69206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69206 Ave neighs/atom = 129.116 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -1754.725 0 -1754.725 -3745.9651 8669.594 158 0 -1754.7675 0 -1754.7675 -1484.8801 8618.8945 Loop time of 0.50224 on 1 procs for 50 steps with 536 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1754.72500824 -1754.76754548 -1754.76754548 Force two-norm initial, final = 20.4483 0.119742 Force max component initial, final = 15.2846 0.108746 Final line search alpha, max atom move = 5.4477e-07 5.92416e-08 Iterations, force evaluations = 50 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48893 | 0.48893 | 0.48893 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01017 | | | 2.02 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 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: 69382 ave 69382 max 69382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69382 Ave neighs/atom = 129.444 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1754.7675 0 -1754.7675 -1484.8801 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 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: 69580 ave 69580 max 69580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69580 Ave neighs/atom = 129.813 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) = 4.636 | 4.636 | 4.636 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 -1754.7675 -1754.7675 23.235445 93.177466 3.9809771 -1484.8801 -1484.8801 8.8917819 -4483.6781 20.145966 2.5174595 326.11766 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34790 ave 34790 max 34790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69580 ave 69580 max 69580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69580 Ave neighs/atom = 129.813 Neighbor list builds = 0 Dangerous builds = 0 536 -1754.76754547935 eV 2.51745945709721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01