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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -68.6375 0) to (24.2657 68.6375 5.23328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20751 6.38454 5.23328 Created 690 atoms create_atoms CPU = 0.000741005 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20751 6.38454 5.23328 Created 690 atoms create_atoms CPU = 0.000651121 secs 690 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 = 9 51 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 = 1364 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 = 9 51 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) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2026.9676 0 -2026.9676 1094.2802 98 0 -2048.8068 0 -2048.8068 -8542.5717 Loop time of 0.150363 on 1 procs for 98 steps with 1364 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 = -2026.96762364 -2048.80493347 -2048.80678019 Force two-norm initial, final = 21.5968 0.122013 Force max component initial, final = 5.61379 0.0215372 Final line search alpha, max atom move = 1 0.0215372 Iterations, force evaluations = 98 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13475 | 0.13475 | 0.13475 | 0.0 | 89.62 Neigh | 0.0054429 | 0.0054429 | 0.0054429 | 0.0 | 3.62 Comm | 0.0051775 | 0.0051775 | 0.0051775 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004993 | | | 3.32 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 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: 73520 ave 73520 max 73520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73520 Ave neighs/atom = 53.9003 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.674 | 4.674 | 4.674 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -2048.8068 0 -2048.8068 -8542.5717 17432.438 101 0 -2048.8965 0 -2048.8965 -4829.0036 17372.819 Loop time of 0.00565982 on 1 procs for 3 steps with 1364 atoms 176.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2048.80678019 -2048.89624764 -2048.89646415 Force two-norm initial, final = 72.5888 0.129889 Force max component initial, final = 57.2837 0.0234613 Final line search alpha, max atom move = 0.00049271 1.15596e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0048299 | 0.0048299 | 0.0048299 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006576 | | | 11.62 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 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: 73540 ave 73540 max 73540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73540 Ave neighs/atom = 53.915 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 = 9 51 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) = 4.812 | 4.812 | 4.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2048.8965 0 -2048.8965 -4829.0036 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 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: 73540 ave 73540 max 73540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73540 Ave neighs/atom = 53.915 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) = 4.812 | 4.812 | 4.812 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 -2048.8965 -2048.8965 24.215042 137.27498 5.226292 -4829.0036 -4829.0036 0.57603763 -14486.757 -0.82958569 2.3814253 251.97867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36770 ave 36770 max 36770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73540 ave 73540 max 73540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73540 Ave neighs/atom = 53.915 Neighbor list builds = 0 Dangerous builds = 0 1364 -2048.89646415126 eV 2.3814253149037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00