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 = 2.86 2.86 2.86 Created orthogonal box = (0 -43.1879 0) to (30.5364 43.1879 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82154 4.16698 4.04465 Created 458 atoms create_atoms CPU = 0.000362873 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82154 4.16698 4.04465 Created 458 atoms create_atoms CPU = 0.000230074 secs 458 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 32 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1333.6732 0 -1333.6732 7493.1004 76 0 -1365.2245 0 -1365.2245 -7884.9524 Loop time of 0.092319 on 1 procs for 76 steps with 900 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1333.67319838 -1365.223223 -1365.22448789 Force two-norm initial, final = 49.096 0.121711 Force max component initial, final = 17.1746 0.0204446 Final line search alpha, max atom move = 1 0.0204446 Iterations, force evaluations = 76 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082517 | 0.082517 | 0.082517 | 0.0 | 89.38 Neigh | 0.0038362 | 0.0038362 | 0.0038362 | 0.0 | 4.16 Comm | 0.0033171 | 0.0033171 | 0.0033171 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002649 | | | 2.87 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 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: 51896 ave 51896 max 51896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51896 Ave neighs/atom = 57.6622 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -1365.2245 0 -1365.2245 -7884.9524 10668.212 81 0 -1365.3978 0 -1365.3978 -661.10637 10606.973 Loop time of 0.00411201 on 1 procs for 5 steps with 900 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1365.22448789 -1365.39752326 -1365.39780921 Force two-norm initial, final = 80.9455 0.167989 Force max component initial, final = 67.5236 0.0407717 Final line search alpha, max atom move = 0.000395545 1.6127e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034533 | 0.0034533 | 0.0034533 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005119 | | | 12.45 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 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: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 57.6533 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.685 | 4.685 | 4.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1365.3978 0 -1365.3978 -661.10637 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 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: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 57.68 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) = 4.685 | 4.685 | 4.685 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 -1365.3978 -1365.3978 30.480039 86.375821 4.0288747 -661.10637 -661.10637 -2.2252213 -1981.2436 0.14972284 2.294388 712.16346 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25956 ave 25956 max 25956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 57.68 Neighbor list builds = 0 Dangerous builds = 0 900 -1365.39780920994 eV 2.29438800005087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00