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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -48.8576 0) to (59.833 48.8576 10.1136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.83806 6.28116 6.74242 Created 1686 atoms create_atoms CPU = 0.000557899 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.83806 6.28116 6.74242 Created 1686 atoms create_atoms CPU = 0.000455856 secs 1686 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 22 3 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3312 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.988 | 6.988 | 6.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12209.679 0 -12209.679 -8139.6363 61 0 -12268.802 0 -12268.802 -12103.867 Loop time of 2.25978 on 1 procs for 61 steps with 3312 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12209.6785004 -12268.7913511 -12268.8021527 Force two-norm initial, final = 28.0105 0.228707 Force max component initial, final = 3.09241 0.0282946 Final line search alpha, max atom move = 1 0.0282946 Iterations, force evaluations = 61 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2159 | 2.2159 | 2.2159 | 0.0 | 98.06 Neigh | 0.028141 | 0.028141 | 0.028141 | 0.0 | 1.25 Comm | 0.0077715 | 0.0077715 | 0.0077715 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007979 | | | 0.35 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11198 ave 11198 max 11198 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: 589038 ave 589038 max 589038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589038 Ave neighs/atom = 177.85 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.373 | 7.373 | 7.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -12268.802 0 -12268.802 -12103.867 59130.299 68 0 -12271.04 0 -12271.04 -1552.2031 58512.051 Loop time of 0.156797 on 1 procs for 7 steps with 3312 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12268.8021527 -12271.0362232 -12271.0400898 Force two-norm initial, final = 595.664 0.351045 Force max component initial, final = 436.784 0.0409245 Final line search alpha, max atom move = 0.000100584 4.11634e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15408 | 0.15408 | 0.15408 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002181 | | | 1.39 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11276 ave 11276 max 11276 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: 586396 ave 586396 max 586396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586396 Ave neighs/atom = 177.052 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.51 | 7.51 | 7.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12271.04 0 -12271.04 -1552.2031 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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 | | 1.192e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11300 ave 11300 max 11300 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: 609512 ave 609512 max 609512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609512 Ave neighs/atom = 184.031 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) = 7.51 | 7.51 | 7.51 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 -12271.04 -12271.04 59.572065 97.71519 10.051725 -1552.2031 -1552.2031 -0.51945956 -4656.2489 0.1590872 2.7158328 2108.499 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11300 ave 11300 max 11300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304756 ave 304756 max 304756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609512 ave 609512 max 609512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609512 Ave neighs/atom = 184.031 Neighbor list builds = 0 Dangerous builds = 0 3312 -12271.0400897629 eV 2.7158328383895 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02