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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -48.8171 0) to (48.8131 48.8171 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34938 5.34938 4.0398 Created 586 atoms create_atoms CPU = 0.000230074 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34938 5.34938 4.0398 Created 586 atoms create_atoms CPU = 0.000115156 secs 586 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1150 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.283 | 6.283 | 6.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3258.0637 0 -3258.0637 802.95308 348 0 -3294.563 0 -3294.563 -7497.9167 Loop time of 5.84203 on 1 procs for 348 steps with 1150 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 = -3258.06371655 -3294.56297029 -3294.56297029 Force two-norm initial, final = 27.01 2.85082e-05 Force max component initial, final = 5.74405 3.59387e-06 Final line search alpha, max atom move = 1 3.59387e-06 Iterations, force evaluations = 348 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7709 | 5.7709 | 5.7709 | 0.0 | 98.78 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 0.26 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01463 | | | 0.25 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13655 ave 13655 max 13655 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: 449108 ave 449108 max 449108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449108 Ave neighs/atom = 390.529 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -3294.563 0 -3294.563 -7497.9167 19252.977 1348 0 -3294.8753 0 -3294.8753 -2075.9011 19110.432 Loop time of 17.4976 on 1 procs for 1000 steps with 1150 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3294.56297029 -3294.87528333 -3294.87533173 Force two-norm initial, final = 106.9 0.278701 Force max component initial, final = 86.1833 0.277069 Final line search alpha, max atom move = 0.918013 0.254353 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.056 | 17.056 | 17.056 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.68 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3226 | | | 1.84 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13648 ave 13648 max 13648 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: 447392 ave 447392 max 447392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447392 Ave neighs/atom = 389.037 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.421 | 6.421 | 6.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3294.8753 0 -3294.8753 -2075.9011 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13669 ave 13669 max 13669 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: 460976 ave 460976 max 460976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460976 Ave neighs/atom = 400.849 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.421 | 6.421 | 6.421 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 -3294.8753 -3294.8753 48.467386 97.63422 4.0384885 -2075.9011 -2075.9011 -2.2057618 -6248.7187 23.221346 2.5306104 756.77685 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13669 ave 13669 max 13669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230488 ave 230488 max 230488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460976 ave 460976 max 460976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460976 Ave neighs/atom = 400.849 Neighbor list builds = 0 Dangerous builds = 0 1150 -3294.87533173232 eV 2.53061040764895 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23