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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -44.8093 0) to (5.17371 44.8093 6.33648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 5.97409 6.33648 Created 122 atoms create_atoms CPU = 0.000175953 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 5.97409 6.33648 Created 122 atoms create_atoms CPU = 8.01086e-05 secs 122 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 239 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -923.67144 0 -923.67144 36725.921 385 0 -960.39417 0 -960.39417 -28983.482 Loop time of 0.683274 on 1 procs for 385 steps with 239 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -923.671444331 -960.393371102 -960.39416714 Force two-norm initial, final = 48.5827 0.0922282 Force max component initial, final = 13.5149 0.0144357 Final line search alpha, max atom move = 1 0.0144357 Iterations, force evaluations = 385 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65541 | 0.65541 | 0.65541 | 0.0 | 95.92 Neigh | 0.0057881 | 0.0057881 | 0.0057881 | 0.0 | 0.85 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006465 | | | 0.95 Nlocal: 239 ave 239 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168 ave 3168 max 3168 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: 32846 ave 32846 max 32846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32846 Ave neighs/atom = 137.431 Neighbor list builds = 6 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 385 0 -960.39417 0 -960.39417 -28983.482 2937.9764 407 0 -961.00178 0 -961.00178 -13143.68 2893.0523 Loop time of 0.0245991 on 1 procs for 22 steps with 239 atoms 122.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -960.39416714 -961.001569989 -961.001778404 Force two-norm initial, final = 54.5616 0.795644 Force max component initial, final = 53.3936 0.490561 Final line search alpha, max atom move = 0.00408268 0.0020028 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022593 | 0.022593 | 0.022593 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001526 | | | 6.20 Nlocal: 239 ave 239 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3196 ave 3196 max 3196 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: 32850 ave 32850 max 32850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32850 Ave neighs/atom = 137.448 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.626 | 4.626 | 4.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -961.00178 0 -961.00178 -13143.68 Loop time of 1.90735e-06 on 1 procs for 0 steps with 239 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: 239 ave 239 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3234 ave 3234 max 3234 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: 33080 ave 33080 max 33080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33080 Ave neighs/atom = 138.41 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) = 4.626 | 4.626 | 4.626 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 -961.00178 -961.00178 5.064064 89.618626 6.3746863 -13143.68 -13143.68 228.5485 -39386.277 -273.31175 2.376842 343.8599 Loop time of 1.19209e-06 on 1 procs for 0 steps with 239 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: 239 ave 239 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3234 ave 3234 max 3234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33080 ave 33080 max 33080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33080 Ave neighs/atom = 138.41 Neighbor list builds = 0 Dangerous builds = 0 239 -961.001778403697 eV 2.37684195015064 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00