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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -56.7821 0) to (56.7781 56.7821 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3232 4.3232 4.04527 Created 790 atoms create_atoms CPU = 0.000237942 secs 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3232 4.3232 4.04527 Created 790 atoms create_atoms CPU = 0.000103235 secs 790 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1552 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.956 | 5.956 | 5.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5270.281 0 -5270.281 -3053.4009 152 0 -5281.0927 0 -5281.0927 -7875.6358 Loop time of 2.26091 on 1 procs for 152 steps with 1552 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 = -5270.28097125 -5281.09267713 -5281.09267713 Force two-norm initial, final = 7.33867 1.58832e-05 Force max component initial, final = 1.69295 1.46945e-06 Final line search alpha, max atom move = 1 1.46945e-06 Iterations, force evaluations = 152 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.228 | 2.228 | 2.228 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0104 | | | 0.46 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 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: 341736 ave 341736 max 341736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341736 Ave neighs/atom = 220.191 Neighbor list builds = 0 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.956 | 5.956 | 5.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152 0 -5281.0927 0 -5281.0927 -7875.6358 26083.74 1152 0 -5281.4847 0 -5281.4847 -2054.4202 25894.13 Loop time of 14.973 on 1 procs for 1000 steps with 1552 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5281.09267713 -5281.48474606 -5281.48474606 Force two-norm initial, final = 150.342 0.00463691 Force max component initial, final = 108.902 0.00345421 Final line search alpha, max atom move = 0.452744 0.00156387 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.45 | 14.45 | 14.45 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3998 | | | 2.67 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12032 ave 12032 max 12032 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: 317472 ave 317472 max 317472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317472 Ave neighs/atom = 204.557 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.091 | 6.091 | 6.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5281.4847 0 -5281.4847 -2054.4202 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12511 ave 12511 max 12511 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: 326600 ave 326600 max 326600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326600 Ave neighs/atom = 210.438 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) = 6.091 | 6.091 | 6.091 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 -5281.4847 -5281.4847 56.586823 113.56424 4.0294372 -2054.4202 -2054.4202 0.21300616 -6163.5146 0.040918691 2.5894072 264.49875 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12511 ave 12511 max 12511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163300 ave 163300 max 163300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326600 ave 326600 max 326600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326600 Ave neighs/atom = 210.438 Neighbor list builds = 0 Dangerous builds = 0 1552 -5281.48474605856 eV 2.58940720858004 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17