LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -53.9275 0) to (26.9616 53.9275 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91841 5.91841 4.2107 Created 329 atoms create_atoms CPU = 0.000244856 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91841 5.91841 4.2107 Created 329 atoms create_atoms CPU = 0.00011301 secs 329 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 6 24 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 648 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.931 | 4.931 | 4.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2404.7191 0 -2404.7191 1225.292 281 0 -2412.5665 0 -2412.5665 -2302.8713 Loop time of 2.20382 on 1 procs for 281 steps with 648 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2404.71907957 -2412.56648906 -2412.56648906 Force two-norm initial, final = 16.127 4.37248e-06 Force max component initial, final = 5.0676 9.91086e-07 Final line search alpha, max atom move = 1 9.91086e-07 Iterations, force evaluations = 281 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1739 | 2.1739 | 2.1739 | 0.0 | 98.64 Neigh | 0.002939 | 0.002939 | 0.002939 | 0.0 | 0.13 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008916 | | | 0.40 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707 ave 5707 max 5707 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: 110518 ave 110518 max 110518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110518 Ave neighs/atom = 170.552 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 : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281 0 -2412.5665 0 -2412.5665 -2302.8713 12244.492 989 0 -2412.5984 0 -2412.5984 -603.41556 12190.872 Loop time of 5.54703 on 1 procs for 708 steps with 648 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 = -2412.56648906 -2412.5984089 -2412.5984089 Force two-norm initial, final = 20.0937 6.0079e-05 Force max component initial, final = 15.4845 4.27062e-05 Final line search alpha, max atom move = 1 4.27062e-05 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3646 | 5.3646 | 5.3646 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045033 | 0.045033 | 0.045033 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1374 | | | 2.48 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6251 ave 6251 max 6251 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: 110912 ave 110912 max 110912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110912 Ave neighs/atom = 171.16 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2412.5984 0 -2412.5984 -603.41556 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 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: 111232 ave 111232 max 111232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111232 Ave neighs/atom = 171.654 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 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 -2412.5984 -2412.5984 26.918966 107.85497 4.1989066 -603.41556 -603.41556 0.0021999503 -1810.2545 0.0055969174 2.7523019 479.15238 Loop time of 2.14577e-06 on 1 procs for 0 steps with 648 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 | | 2.146e-06 | | |100.00 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55616 ave 55616 max 55616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111232 ave 111232 max 111232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111232 Ave neighs/atom = 171.654 Neighbor list builds = 0 Dangerous builds = 0 648 -2412.5984088977 eV 2.75230194634696 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07