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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -38.0313 0) to (23.2876 38.0313 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2341 4.32141 4.68097 Created 533 atoms create_atoms CPU = 0.000357866 secs 533 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2341 4.32141 4.68097 Created 533 atoms create_atoms CPU = 0.000203848 secs 533 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 20 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1055 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10884.241 0 10884.241 9075205.8 78 0 -4489.8431 0 -4489.8431 7721.4918 Loop time of 0.549074 on 1 procs for 78 steps with 1055 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 10884.2412087 -4489.83949552 -4489.84314505 Force two-norm initial, final = 59238 0.271624 Force max component initial, final = 10420.4 0.0508191 Final line search alpha, max atom move = 1 0.0508191 Iterations, force evaluations = 78 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53408 | 0.53408 | 0.53408 | 0.0 | 97.27 Neigh | 0.0047119 | 0.0047119 | 0.0047119 | 0.0 | 0.86 Comm | 0.0062959 | 0.0062959 | 0.0062959 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003982 | | | 0.73 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 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: 175420 ave 175420 max 175420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175420 Ave neighs/atom = 166.275 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4489.8431 0 -4489.8431 7721.4918 12437.197 81 0 -4489.9236 0 -4489.9236 2095.838 12476.137 Loop time of 0.023226 on 1 procs for 3 steps with 1055 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4489.84314505 -4489.92309497 -4489.92355443 Force two-norm initial, final = 71.0378 0.276279 Force max component initial, final = 55.7951 0.0432966 Final line search alpha, max atom move = 0.000343228 1.48606e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02226 | 0.02226 | 0.02226 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007386 | | | 3.18 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584 ave 5584 max 5584 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: 175372 ave 175372 max 175372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175372 Ave neighs/atom = 166.229 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4489.9236 0 -4489.9236 2095.838 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1055 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: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 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: 175350 ave 175350 max 175350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175350 Ave neighs/atom = 166.209 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) = 5.179 | 5.179 | 5.179 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 -4489.9236 -4489.9236 23.333936 76.062574 7.0294463 2095.838 2095.838 -2.325235 6289.3503 0.48903146 2.3226203 706.60875 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1055 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: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87675 ave 87675 max 87675 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175350 ave 175350 max 175350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175350 Ave neighs/atom = 166.209 Neighbor list builds = 0 Dangerous builds = 0 1055 -4489.92355443419 eV 2.32262026690604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00