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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -43.0646 0) to (30.4484 43.0646 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87601 6.79903 5.70351 Created 458 atoms create_atoms CPU = 0.00036788 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87601 6.79903 5.70351 Created 458 atoms create_atoms CPU = 0.000233173 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 13 1 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 896 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.038 | 7.038 | 7.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2567.5276 0 -2567.5276 1068.7168 47 0 -2599.7675 0 -2599.7675 -9417.673 Loop time of 1.23728 on 1 procs for 47 steps with 896 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2567.527579 -2599.76493026 -2599.76750505 Force two-norm initial, final = 21.9973 0.160636 Force max component initial, final = 6.67058 0.0256894 Final line search alpha, max atom move = 1 0.0256894 Iterations, force evaluations = 47 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 98.15 Neigh | 0.013604 | 0.013604 | 0.013604 | 0.0 | 1.10 Comm | 0.0068986 | 0.0068986 | 0.0068986 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002372 | | | 0.19 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11999 ave 11999 max 11999 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: 589764 ave 589764 max 589764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589764 Ave neighs/atom = 658.219 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.038 | 7.038 | 7.038 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -2599.7675 0 -2599.7675 -9417.673 14957.413 62 0 -2600.7557 0 -2600.7557 -1210.6512 14787.447 Loop time of 0.270735 on 1 procs for 15 steps with 896 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2599.76750505 -2600.75410548 -2600.75567518 Force two-norm initial, final = 144.766 0.479946 Force max component initial, final = 141.22 0.0688459 Final line search alpha, max atom move = 0.000287156 1.97695e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26617 | 0.26617 | 0.26617 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003386 | | | 1.25 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12023 ave 12023 max 12023 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: 587660 ave 587660 max 587660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587660 Ave neighs/atom = 655.871 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.177 | 7.177 | 7.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2600.7557 0 -2600.7557 -1210.6512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 896 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12147 ave 12147 max 12147 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: 590776 ave 590776 max 590776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590776 Ave neighs/atom = 659.348 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) = 7.177 | 7.177 | 7.177 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 -2600.7557 -2600.7557 30.006353 86.129134 5.7217636 -1210.6512 -1210.6512 1.291496 -3625.762 -7.4831257 2.6038358 986.70886 Loop time of 1.90735e-06 on 1 procs for 0 steps with 896 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12147 ave 12147 max 12147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295388 ave 295388 max 295388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590776 ave 590776 max 590776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590776 Ave neighs/atom = 659.348 Neighbor list builds = 0 Dangerous builds = 0 896 -2600.75567518293 eV 2.60383578324049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01