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 -71.2408 0) to (41.1286 71.2408 6.98534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32747 6.39304 6.98534 Created 1250 atoms create_atoms CPU = 0.000797987 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32747 6.39304 6.98534 Created 1250 atoms create_atoms CPU = 0.000659943 secs 1250 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 = 6 21 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2472 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 = 6 21 2 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) = 15.2 | 15.2 | 15.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7133.7147 0 -7133.7147 934.77963 39 0 -7192.5864 0 -7192.5864 -5018.4403 Loop time of 2.5265 on 1 procs for 39 steps with 2472 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7133.71470194 -7192.57991026 -7192.58644535 Force two-norm initial, final = 36.4955 0.258 Force max component initial, final = 6.41069 0.0227177 Final line search alpha, max atom move = 1 0.0227177 Iterations, force evaluations = 39 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4883 | 2.4883 | 2.4883 | 0.0 | 98.49 Neigh | 0.025529 | 0.025529 | 0.025529 | 0.0 | 1.01 Comm | 0.0085168 | 0.0085168 | 0.0085168 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004165 | | | 0.16 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20397 ave 20397 max 20397 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: 1.64521e+06 ave 1.64521e+06 max 1.64521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1645210 Ave neighs/atom = 665.538 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.21 | 15.21 | 15.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -7192.5864 0 -7192.5864 -5018.4403 40934.56 42 0 -7192.6974 0 -7192.6974 -2797.0622 40808.206 Loop time of 0.260974 on 1 procs for 3 steps with 2472 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7192.58644535 -7192.69740982 -7192.69743684 Force two-norm initial, final = 99.7567 0.28149 Force max component initial, final = 76.3421 0.0777423 Final line search alpha, max atom move = 0.000947359 7.36498e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2582 | 0.2582 | 0.2582 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002077 | | | 0.80 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20407 ave 20407 max 20407 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: 1.64645e+06 ave 1.64645e+06 max 1.64645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1646452 Ave neighs/atom = 666.04 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 = 6 21 2 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) = 14.72 | 14.72 | 14.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7192.6974 0 -7192.6974 -2797.0622 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20462 ave 20462 max 20462 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: 1.6488e+06 ave 1.6488e+06 max 1.6488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1648800 Ave neighs/atom = 666.99 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) = 14.72 | 14.72 | 14.72 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 -7192.6974 -7192.6974 41.068803 142.48163 6.9739142 -2797.0622 -2797.0622 3.0478154 -8395.3842 1.1497791 2.6062779 1290.4044 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20462 ave 20462 max 20462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 824400 ave 824400 max 824400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6488e+06 ave 1.6488e+06 max 1.6488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1648800 Ave neighs/atom = 666.99 Neighbor list builds = 0 Dangerous builds = 0 2472 -7192.69743684225 eV 2.60627793056435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03