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 -39.4055 0) to (7.8804 39.4055 3.52422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72824 4.72824 3.52422 Created 102 atoms create_atoms CPU = 0.000127077 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72824 4.72824 3.52422 Created 102 atoms create_atoms CPU = 3.69549e-05 secs 102 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 = 3 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 198 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 = 3 25 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) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -865.24026 0 -865.24026 24216.258 31 0 -878.55708 0 -878.55708 266.19908 Loop time of 0.0201049 on 1 procs for 31 steps with 198 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -865.240257024 -878.556386303 -878.55708365 Force two-norm initial, final = 47.1744 0.107142 Force max component initial, final = 22.2829 0.0351099 Final line search alpha, max atom move = 1 0.0351099 Iterations, force evaluations = 31 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019177 | 0.019177 | 0.019177 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002744 | | | 1.36 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 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: 17000 ave 17000 max 17000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17000 Ave neighs/atom = 85.8586 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -878.55708 0 -878.55708 266.19908 2188.7595 33 0 -878.5595 0 -878.5595 1676.2625 2187.2224 Loop time of 0.00190687 on 1 procs for 2 steps with 198 atoms 524.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -878.55708365 -878.558818129 -878.559504791 Force two-norm initial, final = 3.67663 0.118372 Force max component initial, final = 3.67279 0.0378283 Final line search alpha, max atom move = 0.00050437 1.90794e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001318 | | | 6.91 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 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: 16944 ave 16944 max 16944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16944 Ave neighs/atom = 85.5758 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 = 3 25 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -878.5595 0 -878.5595 1676.2625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 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: 16944 ave 16944 max 16944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16944 Ave neighs/atom = 85.5758 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) = 4.549 | 4.549 | 4.549 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 -878.5595 -878.5595 7.8853928 78.811013 3.519514 1676.2625 1676.2625 -5.2492878 5023.0728 10.963916 2.2563798 116.05406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16944 ave 16944 max 16944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16944 Ave neighs/atom = 85.5758 Neighbor list builds = 0 Dangerous builds = 0 198 -878.559504791461 eV 2.2563798373057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00