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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -63.8299 0) to (22.566 63.8299 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0543 5.44859 4.984 Created 658 atoms create_atoms CPU = 0.000535011 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0543 5.44859 4.984 Created 658 atoms create_atoms CPU = 0.000396013 secs 658 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 8 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1302 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 8 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.08 | 5.08 | 5.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5770.6807 0 -5770.6807 1523.7043 64 0 -5794.9504 0 -5794.9504 -7670.8102 Loop time of 0.28613 on 1 procs for 64 steps with 1302 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5770.68074258 -5794.9459686 -5794.95040726 Force two-norm initial, final = 23.7939 0.2032 Force max component initial, final = 7.19846 0.0268294 Final line search alpha, max atom move = 1 0.0268294 Iterations, force evaluations = 64 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27269 | 0.27269 | 0.27269 | 0.0 | 95.30 Neigh | 0.003922 | 0.003922 | 0.003922 | 0.0 | 1.37 Comm | 0.0052779 | 0.0052779 | 0.0052779 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004244 | | | 1.48 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 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: 112184 ave 112184 max 112184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112184 Ave neighs/atom = 86.1628 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.08 | 5.08 | 5.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5794.9504 0 -5794.9504 -7670.8102 14357.771 68 0 -5795.1117 0 -5795.1117 -2749.5468 14320.542 Loop time of 0.0167229 on 1 procs for 4 steps with 1302 atoms 119.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5794.95040726 -5795.10908742 -5795.11171253 Force two-norm initial, final = 97.7065 1.38738 Force max component initial, final = 97.5679 1.08677 Final line search alpha, max atom move = 0.000108859 0.000118304 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015549 | 0.015549 | 0.015549 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009086 | | | 5.43 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 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: 112348 ave 112348 max 112348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112348 Ave neighs/atom = 86.2888 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 8 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.218 | 5.218 | 5.218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5795.1117 0 -5795.1117 -2749.5468 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1302 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 | | 1.907e-06 | | |100.00 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 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: 112356 ave 112356 max 112356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112356 Ave neighs/atom = 86.2949 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) = 5.218 | 5.218 | 5.218 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 -5795.1117 -5795.1117 22.581437 127.65974 4.9676837 -2749.5468 -2749.5468 -93.00073 -8034.4505 -121.18926 2.2802637 474.50494 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56178 ave 56178 max 56178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112356 ave 112356 max 112356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112356 Ave neighs/atom = 86.2949 Neighbor list builds = 0 Dangerous builds = 0 1302 -5795.11171252624 eV 2.2802637003612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00