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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -68.6887 0) to (68.6847 68.6887 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68425 5.68425 4.0333 Created 1162 atoms create_atoms CPU = 0.000470877 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68425 5.68425 4.0333 Created 1162 atoms create_atoms CPU = 0.000332832 secs 1162 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 17 33 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2292 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 17 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.084 | 6.084 | 6.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7688.9405 0 -7688.9405 -837.93319 518 0 -7706.5421 0 -7706.5421 -5359.8999 Loop time of 8.75717 on 1 procs for 518 steps with 2292 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 = -7688.9404889 -7706.54208949 -7706.54208949 Force two-norm initial, final = 18.6321 6.40672e-09 Force max component initial, final = 4.49936 1.20102e-09 Final line search alpha, max atom move = 1 1.20102e-09 Iterations, force evaluations = 518 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6193 | 8.6193 | 8.6193 | 0.0 | 98.43 Neigh | 0.0088189 | 0.0088189 | 0.0088189 | 0.0 | 0.10 Comm | 0.078712 | 0.078712 | 0.078712 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05031 | | | 0.57 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13718 ave 13718 max 13718 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: 325004 ave 325004 max 325004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325004 Ave neighs/atom = 141.799 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 : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.085 | 6.085 | 6.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 518 0 -7706.5421 0 -7706.5421 -5359.8999 38057.098 1518 0 -7706.8153 0 -7706.8153 -1476.9018 37867.392 Loop time of 17.432 on 1 procs for 1000 steps with 2292 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7706.54208949 -7706.81532201 -7706.81532201 Force two-norm initial, final = 148.304 0.00109739 Force max component initial, final = 116.008 0.000782618 Final line search alpha, max atom move = 1 0.000782618 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.777 | 16.777 | 16.777 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5128 | | | 2.94 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13728 ave 13728 max 13728 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: 324648 ave 324648 max 324648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324648 Ave neighs/atom = 141.644 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 17 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7706.8153 0 -7706.8153 -1476.9018 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13728 ave 13728 max 13728 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: 325432 ave 325432 max 325432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325432 Ave neighs/atom = 141.986 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) = 6.223 | 6.223 | 6.223 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 -7706.8153 -7706.8153 68.576323 137.37738 4.0195365 -1476.9018 -1476.9018 0.013047652 -4430.7515 0.032999702 2.5534233 689.50782 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13728 ave 13728 max 13728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162716 ave 162716 max 162716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325432 ave 325432 max 325432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325432 Ave neighs/atom = 141.986 Neighbor list builds = 0 Dangerous builds = 0 2292 -7706.81532201087 eV 2.55342334562928 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26