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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -81.2369 0) to (46.8998 81.2369 7.01745) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29997 6.4663 7.01745 Created 1610 atoms create_atoms CPU = 0.000702858 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29997 6.4663 7.01745 Created 1610 atoms create_atoms CPU = 0.000640154 secs 1610 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 41 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.634 | 6.634 | 6.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10650.224 0 -10650.224 5011.2278 35 0 -10700.154 0 -10700.154 -1034.9968 Loop time of 0.577841 on 1 procs for 35 steps with 3192 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10650.2235953 -10700.1447561 -10700.1539155 Force two-norm initial, final = 77.5148 0.306138 Force max component initial, final = 22.0255 0.06417 Final line search alpha, max atom move = 0.573536 0.0368038 Iterations, force evaluations = 35 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54637 | 0.54637 | 0.54637 | 0.0 | 94.55 Neigh | 0.022459 | 0.022459 | 0.022459 | 0.0 | 3.89 Comm | 0.0044489 | 0.0044489 | 0.0044489 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004568 | | | 0.79 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10854 ave 10854 max 10854 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: 423940 ave 423940 max 423940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423940 Ave neighs/atom = 132.813 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.634 | 6.634 | 6.634 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -10700.154 0 -10700.154 -1034.9968 53472.895 37 0 -10700.167 0 -10700.167 -395.23547 53438.263 Loop time of 0.0516 on 1 procs for 2 steps with 3192 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10700.1539155 -10700.1662575 -10700.1666 Force two-norm initial, final = 43.6453 0.328484 Force max component initial, final = 41.7669 0.0888185 Final line search alpha, max atom move = 0.000178986 1.58972e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049844 | 0.049844 | 0.049844 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001391 | | | 2.70 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10851 ave 10851 max 10851 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: 423876 ave 423876 max 423876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423876 Ave neighs/atom = 132.793 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.772 | 6.772 | 6.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10700.167 0 -10700.167 -395.23547 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10851 ave 10851 max 10851 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: 423888 ave 423888 max 423888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423888 Ave neighs/atom = 132.797 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) = 6.772 | 6.772 | 6.772 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 -10700.167 -10700.167 46.896972 162.4738 7.0133287 -395.23547 -395.23547 -2.6627788 -1180.9106 -2.1330298 2.6289274 1412.2063 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10851 ave 10851 max 10851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211944 ave 211944 max 211944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423888 ave 423888 max 423888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423888 Ave neighs/atom = 132.797 Neighbor list builds = 0 Dangerous builds = 0 3192 -10700.1665999339 eV 2.62892743390498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00